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= -0.277 X(o=-0.28,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 151:sc= -0.0538 (180deg=-0.671) USER MOD Single : A 13 GLN : amide:sc= -0.0203 X(o=-0.02,f=-0.12) USER MOD Single : A 14 MET CE :methyl -126:sc= -0.66 (180deg=-2.49!) USER MOD Single : A 42 SER OG : rot 23:sc= 0.12 USER MOD Single : A 50 ASN : amide:sc= -0.853 K(o=-0.85,f=-3.1) USER MOD Single : A 51 LYS NZ :NH3+ 167:sc=-0.00259 (180deg=-0.0975) 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= -1.19 K(o=-1.2,f=-2.6!) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 1.693 -11.218 -3.959 1.00 14.34 N ATOM 92 CA GLU A 6 2.214 -12.438 -3.355 1.00 33.51 C ATOM 93 C GLU A 6 3.592 -12.199 -2.746 1.00 3.21 C ATOM 94 O GLU A 6 4.493 -13.028 -2.875 1.00 1.12 O ATOM 95 CB GLU A 6 2.292 -13.556 -4.397 1.00 32.20 C ATOM 96 CG GLU A 6 3.259 -13.264 -5.532 1.00 4.05 C ATOM 97 CD GLU A 6 3.660 -14.513 -6.293 1.00 2.24 C ATOM 98 OE1 GLU A 6 2.820 -15.430 -6.411 1.00 44.42 O ATOM 99 OE2 GLU A 6 4.813 -14.574 -6.769 1.00 53.42 O ATOM 0 HA GLU A 6 1.532 -12.739 -2.560 1.00 33.51 H new ATOM 0 HB2 GLU A 6 2.592 -14.480 -3.904 1.00 32.20 H new ATOM 0 HB3 GLU A 6 1.298 -13.724 -4.812 1.00 32.20 H new ATOM 0 HG2 GLU A 6 2.801 -12.555 -6.221 1.00 4.05 H new ATOM 0 HG3 GLU A 6 4.152 -12.786 -5.129 1.00 4.05 H new ATOM 106 N VAL A 7 3.749 -11.058 -2.082 1.00 42.21 N ATOM 107 CA VAL A 7 5.017 -10.708 -1.452 1.00 52.24 C ATOM 108 C VAL A 7 5.531 -11.849 -0.582 1.00 3.44 C ATOM 109 O VAL A 7 6.738 -12.065 -0.472 1.00 44.14 O ATOM 110 CB VAL A 7 4.884 -9.438 -0.590 1.00 74.43 C ATOM 111 CG1 VAL A 7 6.214 -9.093 0.061 1.00 61.01 C ATOM 112 CG2 VAL A 7 4.374 -8.276 -1.429 1.00 73.32 C ATOM 0 H VAL A 7 3.014 -10.360 -1.966 1.00 42.21 H new ATOM 0 HA VAL A 7 5.729 -10.519 -2.256 1.00 52.24 H new ATOM 0 HB VAL A 7 4.159 -9.631 0.201 1.00 74.43 H new ATOM 0 HG11 VAL A 7 6.101 -8.193 0.666 1.00 61.01 H new ATOM 0 HG12 VAL A 7 6.533 -9.919 0.696 1.00 61.01 H new ATOM 0 HG13 VAL A 7 6.963 -8.919 -0.712 1.00 61.01 H new ATOM 0 HG21 VAL A 7 4.286 -7.387 -0.804 1.00 73.32 H new ATOM 0 HG22 VAL A 7 5.073 -8.080 -2.242 1.00 73.32 H new ATOM 0 HG23 VAL A 7 3.397 -8.527 -1.843 1.00 73.32 H new ATOM 122 N PHE A 8 4.607 -12.577 0.037 1.00 44.33 N ATOM 123 CA PHE A 8 4.967 -13.696 0.899 1.00 22.21 C ATOM 124 C PHE A 8 5.499 -14.867 0.077 1.00 2.33 C ATOM 125 O PHE A 8 6.435 -15.552 0.487 1.00 5.04 O ATOM 126 CB PHE A 8 3.757 -14.144 1.721 1.00 53.01 C ATOM 127 CG PHE A 8 4.090 -15.163 2.773 1.00 70.35 C ATOM 128 CD1 PHE A 8 4.564 -14.769 4.013 1.00 4.30 C ATOM 129 CD2 PHE A 8 3.929 -16.516 2.520 1.00 23.22 C ATOM 130 CE1 PHE A 8 4.872 -15.704 4.983 1.00 32.11 C ATOM 131 CE2 PHE A 8 4.235 -17.456 3.486 1.00 35.15 C ATOM 132 CZ PHE A 8 4.708 -17.050 4.719 1.00 55.30 C ATOM 0 H PHE A 8 3.604 -12.412 -0.043 1.00 44.33 H new ATOM 0 HA PHE A 8 5.754 -13.362 1.575 1.00 22.21 H new ATOM 0 HB2 PHE A 8 3.310 -13.272 2.199 1.00 53.01 H new ATOM 0 HB3 PHE A 8 3.005 -14.559 1.050 1.00 53.01 H new ATOM 0 HD1 PHE A 8 4.695 -13.718 4.225 1.00 4.30 H new ATOM 0 HD2 PHE A 8 3.560 -16.839 1.558 1.00 23.22 H new ATOM 0 HE1 PHE A 8 5.240 -15.383 5.946 1.00 32.11 H new ATOM 0 HE2 PHE A 8 4.104 -18.508 3.277 1.00 35.15 H new ATOM 0 HZ PHE A 8 4.949 -17.783 5.475 1.00 55.30 H new ATOM 142 N ALA A 9 4.894 -15.089 -1.085 1.00 22.31 N ATOM 143 CA ALA A 9 5.307 -16.175 -1.965 1.00 61.14 C ATOM 144 C ALA A 9 6.595 -15.825 -2.702 1.00 43.44 C ATOM 145 O ALA A 9 7.346 -16.709 -3.112 1.00 23.30 O ATOM 146 CB ALA A 9 4.200 -16.499 -2.958 1.00 25.51 C ATOM 0 H ALA A 9 4.117 -14.531 -1.439 1.00 22.31 H new ATOM 0 HA ALA A 9 5.499 -17.055 -1.351 1.00 61.14 H new ATOM 0 HB1 ALA A 9 4.522 -17.312 -3.609 1.00 25.51 H new ATOM 0 HB2 ALA A 9 3.303 -16.801 -2.417 1.00 25.51 H new ATOM 0 HB3 ALA A 9 3.981 -15.617 -3.560 1.00 25.51 H new ATOM 152 N GLN A 10 6.843 -14.529 -2.868 1.00 24.43 N ATOM 153 CA GLN A 10 8.041 -14.063 -3.557 1.00 73.31 C ATOM 154 C GLN A 10 9.298 -14.638 -2.913 1.00 61.44 C ATOM 155 O GLN A 10 10.330 -14.787 -3.567 1.00 64.24 O ATOM 156 CB GLN A 10 8.100 -12.535 -3.544 1.00 1.11 C ATOM 157 CG GLN A 10 7.110 -11.879 -4.493 1.00 62.43 C ATOM 158 CD GLN A 10 7.531 -10.481 -4.901 1.00 33.03 C ATOM 159 OE1 GLN A 10 7.749 -10.205 -6.081 1.00 12.13 O ATOM 160 NE2 GLN A 10 7.647 -9.589 -3.924 1.00 33.23 N ATOM 0 H GLN A 10 6.231 -13.784 -2.535 1.00 24.43 H new ATOM 0 HA GLN A 10 7.994 -14.409 -4.590 1.00 73.31 H new ATOM 0 HB2 GLN A 10 7.908 -12.181 -2.531 1.00 1.11 H new ATOM 0 HB3 GLN A 10 9.109 -12.217 -3.808 1.00 1.11 H new ATOM 0 HG2 GLN A 10 7.003 -12.497 -5.385 1.00 62.43 H new ATOM 0 HG3 GLN A 10 6.131 -11.835 -4.017 1.00 62.43 H new ATOM 0 HE21 GLN A 10 7.456 -9.861 -2.960 1.00 33.23 H new ATOM 0 HE22 GLN A 10 7.927 -8.632 -4.138 1.00 33.23 H new ATOM 169 N VAL A 11 9.204 -14.960 -1.627 1.00 3.00 N ATOM 170 CA VAL A 11 10.334 -15.520 -0.895 1.00 0.54 C ATOM 171 C VAL A 11 10.908 -16.735 -1.614 1.00 35.21 C ATOM 172 O VAL A 11 12.098 -17.031 -1.505 1.00 34.23 O ATOM 173 CB VAL A 11 9.930 -15.926 0.535 1.00 2.02 C ATOM 174 CG1 VAL A 11 9.344 -14.738 1.283 1.00 71.03 C ATOM 175 CG2 VAL A 11 8.944 -17.084 0.501 1.00 65.10 C ATOM 0 H VAL A 11 8.357 -14.843 -1.071 1.00 3.00 H new ATOM 0 HA VAL A 11 11.094 -14.741 -0.843 1.00 0.54 H new ATOM 0 HB VAL A 11 10.823 -16.254 1.067 1.00 2.02 H new ATOM 0 HG11 VAL A 11 9.065 -15.045 2.291 1.00 71.03 H new ATOM 0 HG12 VAL A 11 10.086 -13.941 1.338 1.00 71.03 H new ATOM 0 HG13 VAL A 11 8.461 -14.376 0.756 1.00 71.03 H new ATOM 0 HG21 VAL A 11 8.669 -17.358 1.520 1.00 65.10 H new ATOM 0 HG22 VAL A 11 8.051 -16.785 -0.048 1.00 65.10 H new ATOM 0 HG23 VAL A 11 9.404 -17.940 0.007 1.00 65.10 H new ATOM 185 N LYS A 12 10.053 -17.437 -2.351 1.00 23.12 N ATOM 186 CA LYS A 12 10.474 -18.621 -3.091 1.00 53.21 C ATOM 187 C LYS A 12 11.372 -18.239 -4.263 1.00 53.14 C ATOM 188 O LYS A 12 12.414 -18.855 -4.484 1.00 2.31 O ATOM 189 CB LYS A 12 9.252 -19.390 -3.600 1.00 4.12 C ATOM 190 CG LYS A 12 9.580 -20.782 -4.111 1.00 31.20 C ATOM 191 CD LYS A 12 8.592 -21.233 -5.174 1.00 11.22 C ATOM 192 CE LYS A 12 7.251 -21.611 -4.564 1.00 11.13 C ATOM 193 NZ LYS A 12 6.360 -20.428 -4.405 1.00 62.03 N ATOM 0 H LYS A 12 9.065 -17.206 -2.452 1.00 23.12 H new ATOM 0 HA LYS A 12 11.042 -19.260 -2.414 1.00 53.21 H new ATOM 0 HB2 LYS A 12 8.522 -19.470 -2.794 1.00 4.12 H new ATOM 0 HB3 LYS A 12 8.782 -18.819 -4.401 1.00 4.12 H new ATOM 0 HG2 LYS A 12 10.589 -20.791 -4.524 1.00 31.20 H new ATOM 0 HG3 LYS A 12 9.569 -21.487 -3.280 1.00 31.20 H new ATOM 0 HD2 LYS A 12 8.450 -20.434 -5.902 1.00 11.22 H new ATOM 0 HD3 LYS A 12 9.001 -22.087 -5.714 1.00 11.22 H new ATOM 0 HE2 LYS A 12 6.761 -22.352 -5.195 1.00 11.13 H new ATOM 0 HE3 LYS A 12 7.413 -22.077 -3.592 1.00 11.13 H new ATOM 0 HZ1 LYS A 12 5.367 -20.730 -4.469 1.00 62.03 H new ATOM 0 HZ2 LYS A 12 6.529 -19.988 -3.478 1.00 62.03 H new ATOM 0 HZ3 LYS A 12 6.561 -19.738 -5.157 1.00 62.03 H new ATOM 207 N GLN A 13 10.961 -17.219 -5.010 1.00 75.44 N ATOM 208 CA GLN A 13 11.729 -16.756 -6.159 1.00 43.14 C ATOM 209 C GLN A 13 13.163 -16.425 -5.757 1.00 53.54 C ATOM 210 O GLN A 13 14.101 -16.660 -6.518 1.00 70.21 O ATOM 211 CB GLN A 13 11.065 -15.527 -6.782 1.00 73.13 C ATOM 212 CG GLN A 13 9.717 -15.822 -7.421 1.00 64.55 C ATOM 213 CD GLN A 13 9.845 -16.586 -8.725 1.00 33.11 C ATOM 214 OE1 GLN A 13 10.582 -16.182 -9.625 1.00 31.52 O ATOM 215 NE2 GLN A 13 9.125 -17.697 -8.833 1.00 42.12 N ATOM 0 H GLN A 13 10.101 -16.698 -4.840 1.00 75.44 H new ATOM 0 HA GLN A 13 11.753 -17.559 -6.896 1.00 43.14 H new ATOM 0 HB2 GLN A 13 10.934 -14.766 -6.013 1.00 73.13 H new ATOM 0 HB3 GLN A 13 11.731 -15.107 -7.536 1.00 73.13 H new ATOM 0 HG2 GLN A 13 9.107 -16.398 -6.725 1.00 64.55 H new ATOM 0 HG3 GLN A 13 9.192 -14.884 -7.604 1.00 64.55 H new ATOM 0 HE21 GLN A 13 8.527 -17.994 -8.062 1.00 42.12 H new ATOM 0 HE22 GLN A 13 9.170 -18.253 -9.687 1.00 42.12 H new ATOM 224 N MET A 14 13.324 -15.876 -4.558 1.00 31.45 N ATOM 225 CA MET A 14 14.644 -15.513 -4.055 1.00 33.44 C ATOM 226 C MET A 14 15.596 -16.704 -4.118 1.00 12.52 C ATOM 227 O MET A 14 15.178 -17.853 -3.977 1.00 71.12 O ATOM 228 CB MET A 14 14.542 -15.002 -2.616 1.00 62.42 C ATOM 229 CG MET A 14 15.685 -14.084 -2.215 1.00 65.52 C ATOM 230 SD MET A 14 15.467 -12.399 -2.818 1.00 64.32 S ATOM 231 CE MET A 14 16.375 -12.472 -4.361 1.00 14.42 C ATOM 0 H MET A 14 12.557 -15.673 -3.917 1.00 31.45 H new ATOM 0 HA MET A 14 15.041 -14.719 -4.688 1.00 33.44 H new ATOM 0 HB2 MET A 14 13.599 -14.469 -2.494 1.00 62.42 H new ATOM 0 HB3 MET A 14 14.516 -15.855 -1.937 1.00 62.42 H new ATOM 0 HG2 MET A 14 15.769 -14.069 -1.128 1.00 65.52 H new ATOM 0 HG3 MET A 14 16.621 -14.486 -2.602 1.00 65.52 H new ATOM 0 HE1 MET A 14 17.119 -11.676 -4.383 1.00 14.42 H new ATOM 0 HE2 MET A 14 16.874 -13.437 -4.444 1.00 14.42 H new ATOM 0 HE3 MET A 14 15.685 -12.347 -5.195 1.00 14.42 H new ATOM 696 N SER A 42 36.252 -70.457 -12.568 1.00 2.41 N ATOM 697 CA SER A 42 35.314 -70.339 -13.678 1.00 11.32 C ATOM 698 C SER A 42 35.844 -71.055 -14.916 1.00 45.42 C ATOM 699 O SER A 42 35.074 -71.514 -15.760 1.00 22.14 O ATOM 700 CB SER A 42 35.053 -68.866 -13.999 1.00 3.33 C ATOM 701 OG SER A 42 34.626 -68.161 -12.846 1.00 52.53 O ATOM 0 HA SER A 42 34.377 -70.810 -13.381 1.00 11.32 H new ATOM 0 HB2 SER A 42 35.961 -68.410 -14.393 1.00 3.33 H new ATOM 0 HB3 SER A 42 34.294 -68.789 -14.778 1.00 3.33 H new ATOM 0 HG SER A 42 34.925 -68.636 -12.043 1.00 52.53 H new ATOM 707 N PHE A 43 37.166 -71.145 -15.019 1.00 23.35 N ATOM 708 CA PHE A 43 37.802 -71.804 -16.154 1.00 32.13 C ATOM 709 C PHE A 43 37.291 -73.234 -16.309 1.00 3.34 C ATOM 710 O PHE A 43 37.229 -73.765 -17.418 1.00 13.23 O ATOM 711 CB PHE A 43 39.322 -71.809 -15.982 1.00 22.21 C ATOM 712 CG PHE A 43 39.971 -70.506 -16.350 1.00 45.21 C ATOM 713 CD1 PHE A 43 40.659 -69.766 -15.401 1.00 73.41 C ATOM 714 CD2 PHE A 43 39.894 -70.020 -17.645 1.00 41.24 C ATOM 715 CE1 PHE A 43 41.258 -68.567 -15.737 1.00 14.23 C ATOM 716 CE2 PHE A 43 40.491 -68.821 -17.987 1.00 24.11 C ATOM 717 CZ PHE A 43 41.173 -68.093 -17.031 1.00 71.12 C ATOM 0 H PHE A 43 37.818 -70.770 -14.330 1.00 23.35 H new ATOM 0 HA PHE A 43 37.548 -71.246 -17.055 1.00 32.13 H new ATOM 0 HB2 PHE A 43 39.562 -72.045 -14.945 1.00 22.21 H new ATOM 0 HB3 PHE A 43 39.747 -72.603 -16.596 1.00 22.21 H new ATOM 0 HD1 PHE A 43 40.728 -70.131 -14.387 1.00 73.41 H new ATOM 0 HD2 PHE A 43 39.361 -70.584 -18.396 1.00 41.24 H new ATOM 0 HE1 PHE A 43 41.792 -68.001 -14.988 1.00 14.23 H new ATOM 0 HE2 PHE A 43 40.424 -68.454 -19.000 1.00 24.11 H new ATOM 0 HZ PHE A 43 41.639 -67.155 -17.295 1.00 71.12 H new ATOM 727 N ILE A 44 36.929 -73.850 -15.189 1.00 35.40 N ATOM 728 CA ILE A 44 36.423 -75.218 -15.200 1.00 3.42 C ATOM 729 C ILE A 44 34.950 -75.256 -15.593 1.00 24.31 C ATOM 730 O ILE A 44 34.461 -76.263 -16.104 1.00 41.11 O ATOM 731 CB ILE A 44 36.594 -75.892 -13.826 1.00 2.23 C ATOM 732 CG1 ILE A 44 35.890 -75.074 -12.741 1.00 31.20 C ATOM 733 CG2 ILE A 44 38.070 -76.058 -13.497 1.00 44.31 C ATOM 734 CD1 ILE A 44 35.890 -75.743 -11.384 1.00 71.34 C ATOM 0 H ILE A 44 36.976 -73.425 -14.263 1.00 35.40 H new ATOM 0 HA ILE A 44 37.008 -75.765 -15.939 1.00 3.42 H new ATOM 0 HB ILE A 44 36.137 -76.881 -13.864 1.00 2.23 H new ATOM 0 HG12 ILE A 44 36.376 -74.102 -12.658 1.00 31.20 H new ATOM 0 HG13 ILE A 44 34.860 -74.891 -13.047 1.00 31.20 H new ATOM 0 HG21 ILE A 44 38.174 -76.536 -12.523 1.00 44.31 H new ATOM 0 HG22 ILE A 44 38.545 -76.678 -14.258 1.00 44.31 H new ATOM 0 HG23 ILE A 44 38.550 -75.080 -13.474 1.00 44.31 H new ATOM 0 HD11 ILE A 44 35.374 -75.107 -10.665 1.00 71.34 H new ATOM 0 HD12 ILE A 44 35.378 -76.703 -11.452 1.00 71.34 H new ATOM 0 HD13 ILE A 44 36.917 -75.902 -11.057 1.00 71.34 H new ATOM 746 N GLU A 45 34.250 -74.152 -15.352 1.00 30.41 N ATOM 747 CA GLU A 45 32.833 -74.061 -15.682 1.00 53.51 C ATOM 748 C GLU A 45 32.596 -74.377 -17.156 1.00 33.41 C ATOM 749 O GLU A 45 31.514 -74.823 -17.540 1.00 41.30 O ATOM 750 CB GLU A 45 32.300 -72.663 -15.358 1.00 21.35 C ATOM 751 CG GLU A 45 30.801 -72.625 -15.113 1.00 50.10 C ATOM 752 CD GLU A 45 30.374 -71.424 -14.291 1.00 44.03 C ATOM 753 OE1 GLU A 45 31.156 -70.453 -14.212 1.00 13.24 O ATOM 754 OE2 GLU A 45 29.260 -71.455 -13.728 1.00 65.12 O ATOM 0 H GLU A 45 34.641 -73.309 -14.930 1.00 30.41 H new ATOM 0 HA GLU A 45 32.298 -74.795 -15.080 1.00 53.51 H new ATOM 0 HB2 GLU A 45 32.814 -72.283 -14.475 1.00 21.35 H new ATOM 0 HB3 GLU A 45 32.542 -71.991 -16.181 1.00 21.35 H new ATOM 0 HG2 GLU A 45 30.281 -72.609 -16.071 1.00 50.10 H new ATOM 0 HG3 GLU A 45 30.497 -73.538 -14.601 1.00 50.10 H new ATOM 761 N ASP A 46 33.614 -74.144 -17.976 1.00 43.12 N ATOM 762 CA ASP A 46 33.518 -74.404 -19.408 1.00 23.42 C ATOM 763 C ASP A 46 33.105 -75.849 -19.671 1.00 31.13 C ATOM 764 O ASP A 46 32.509 -76.157 -20.704 1.00 30.43 O ATOM 765 CB ASP A 46 34.854 -74.111 -20.092 1.00 3.40 C ATOM 766 CG ASP A 46 35.826 -75.269 -19.986 1.00 23.22 C ATOM 767 OD1 ASP A 46 36.254 -75.784 -21.040 1.00 40.15 O ATOM 768 OD2 ASP A 46 36.160 -75.661 -18.848 1.00 51.21 O ATOM 0 H ASP A 46 34.516 -73.775 -17.674 1.00 43.12 H new ATOM 0 HA ASP A 46 32.755 -73.745 -19.821 1.00 23.42 H new ATOM 0 HB2 ASP A 46 34.678 -73.883 -21.143 1.00 3.40 H new ATOM 0 HB3 ASP A 46 35.301 -73.223 -19.644 1.00 3.40 H new ATOM 773 N LEU A 47 33.426 -76.731 -18.731 1.00 33.23 N ATOM 774 CA LEU A 47 33.089 -78.145 -18.861 1.00 13.43 C ATOM 775 C LEU A 47 31.590 -78.330 -19.075 1.00 12.53 C ATOM 776 O LEU A 47 31.153 -79.324 -19.655 1.00 34.43 O ATOM 777 CB LEU A 47 33.536 -78.913 -17.616 1.00 3.52 C ATOM 778 CG LEU A 47 32.656 -78.753 -16.376 1.00 75.11 C ATOM 779 CD1 LEU A 47 31.571 -79.819 -16.351 1.00 52.33 C ATOM 780 CD2 LEU A 47 33.499 -78.818 -15.111 1.00 33.11 C ATOM 0 H LEU A 47 33.919 -76.492 -17.871 1.00 33.23 H new ATOM 0 HA LEU A 47 33.613 -78.539 -19.731 1.00 13.43 H new ATOM 0 HB2 LEU A 47 33.587 -79.973 -17.866 1.00 3.52 H new ATOM 0 HB3 LEU A 47 34.548 -78.596 -17.362 1.00 3.52 H new ATOM 0 HG LEU A 47 32.176 -77.775 -16.418 1.00 75.11 H new ATOM 0 HD11 LEU A 47 30.954 -79.690 -15.462 1.00 52.33 H new ATOM 0 HD12 LEU A 47 30.949 -79.726 -17.241 1.00 52.33 H new ATOM 0 HD13 LEU A 47 32.032 -80.807 -16.333 1.00 52.33 H new ATOM 0 HD21 LEU A 47 32.856 -78.702 -14.239 1.00 33.11 H new ATOM 0 HD22 LEU A 47 34.007 -79.781 -15.062 1.00 33.11 H new ATOM 0 HD23 LEU A 47 34.239 -78.017 -15.125 1.00 33.11 H new ATOM 792 N LEU A 48 30.807 -77.365 -18.605 1.00 0.52 N ATOM 793 CA LEU A 48 29.356 -77.419 -18.747 1.00 21.24 C ATOM 794 C LEU A 48 28.955 -77.501 -20.216 1.00 2.00 C ATOM 795 O LEU A 48 27.857 -77.949 -20.547 1.00 10.43 O ATOM 796 CB LEU A 48 28.714 -76.191 -18.098 1.00 60.45 C ATOM 797 CG LEU A 48 27.203 -76.046 -18.286 1.00 45.03 C ATOM 798 CD1 LEU A 48 26.578 -75.371 -17.076 1.00 14.40 C ATOM 799 CD2 LEU A 48 26.897 -75.263 -19.554 1.00 53.34 C ATOM 0 H LEU A 48 31.153 -76.536 -18.122 1.00 0.52 H new ATOM 0 HA LEU A 48 28.999 -78.317 -18.242 1.00 21.24 H new ATOM 0 HB2 LEU A 48 28.926 -76.217 -17.029 1.00 60.45 H new ATOM 0 HB3 LEU A 48 29.197 -75.299 -18.497 1.00 60.45 H new ATOM 0 HG LEU A 48 26.770 -77.042 -18.385 1.00 45.03 H new ATOM 0 HD11 LEU A 48 25.503 -75.276 -17.227 1.00 14.40 H new ATOM 0 HD12 LEU A 48 26.768 -75.971 -16.186 1.00 14.40 H new ATOM 0 HD13 LEU A 48 27.015 -74.381 -16.946 1.00 14.40 H new ATOM 0 HD21 LEU A 48 25.817 -75.169 -19.672 1.00 53.34 H new ATOM 0 HD22 LEU A 48 27.342 -74.270 -19.485 1.00 53.34 H new ATOM 0 HD23 LEU A 48 27.312 -75.788 -20.415 1.00 53.34 H new ATOM 811 N PHE A 49 29.854 -77.067 -21.094 1.00 74.50 N ATOM 812 CA PHE A 49 29.594 -77.093 -22.529 1.00 3.32 C ATOM 813 C PHE A 49 29.266 -78.507 -22.997 1.00 71.24 C ATOM 814 O PHE A 49 28.610 -78.697 -24.021 1.00 11.23 O ATOM 815 CB PHE A 49 30.804 -76.557 -23.297 1.00 4.12 C ATOM 816 CG PHE A 49 30.783 -75.067 -23.486 1.00 31.03 C ATOM 817 CD1 PHE A 49 30.858 -74.216 -22.395 1.00 5.10 C ATOM 818 CD2 PHE A 49 30.686 -74.518 -24.754 1.00 45.40 C ATOM 819 CE1 PHE A 49 30.839 -72.844 -22.565 1.00 63.43 C ATOM 820 CE2 PHE A 49 30.667 -73.147 -24.931 1.00 3.05 C ATOM 821 CZ PHE A 49 30.743 -72.309 -23.835 1.00 35.32 C ATOM 0 H PHE A 49 30.768 -76.694 -20.837 1.00 74.50 H new ATOM 0 HA PHE A 49 28.733 -76.455 -22.729 1.00 3.32 H new ATOM 0 HB2 PHE A 49 31.714 -76.835 -22.765 1.00 4.12 H new ATOM 0 HB3 PHE A 49 30.846 -77.038 -24.274 1.00 4.12 H new ATOM 0 HD1 PHE A 49 30.932 -74.629 -21.400 1.00 5.10 H new ATOM 0 HD2 PHE A 49 30.625 -75.168 -25.614 1.00 45.40 H new ATOM 0 HE1 PHE A 49 30.899 -72.192 -21.706 1.00 63.43 H new ATOM 0 HE2 PHE A 49 30.593 -72.731 -25.925 1.00 3.05 H new ATOM 0 HZ PHE A 49 30.727 -71.238 -23.971 1.00 35.32 H new ATOM 831 N ASN A 50 29.728 -79.497 -22.240 1.00 60.15 N ATOM 832 CA ASN A 50 29.485 -80.895 -22.578 1.00 50.11 C ATOM 833 C ASN A 50 28.035 -81.278 -22.298 1.00 21.14 C ATOM 834 O ASN A 50 27.521 -82.253 -22.847 1.00 41.31 O ATOM 835 CB ASN A 50 30.427 -81.804 -21.786 1.00 12.23 C ATOM 836 CG ASN A 50 29.902 -82.109 -20.396 1.00 62.20 C ATOM 837 OD1 ASN A 50 29.386 -81.228 -19.708 1.00 24.53 O ATOM 838 ND2 ASN A 50 30.032 -83.363 -19.977 1.00 3.41 N ATOM 0 H ASN A 50 30.272 -79.357 -21.389 1.00 60.15 H new ATOM 0 HA ASN A 50 29.677 -81.024 -23.643 1.00 50.11 H new ATOM 0 HB2 ASN A 50 30.570 -82.737 -22.330 1.00 12.23 H new ATOM 0 HB3 ASN A 50 31.405 -81.329 -21.706 1.00 12.23 H new ATOM 0 HD21 ASN A 50 29.697 -83.628 -19.051 1.00 3.41 H new ATOM 0 HD22 ASN A 50 30.466 -84.060 -20.582 1.00 3.41 H new ATOM 845 N LYS A 51 27.380 -80.504 -21.439 1.00 31.20 N ATOM 846 CA LYS A 51 25.989 -80.760 -21.086 1.00 15.33 C ATOM 847 C LYS A 51 25.046 -79.929 -21.951 1.00 2.01 C ATOM 848 O LYS A 51 24.020 -79.441 -21.477 1.00 70.20 O ATOM 849 CB LYS A 51 25.750 -80.446 -19.607 1.00 43.40 C ATOM 850 CG LYS A 51 24.488 -81.078 -19.046 1.00 64.14 C ATOM 851 CD LYS A 51 24.717 -82.530 -18.660 1.00 14.33 C ATOM 852 CE LYS A 51 25.503 -82.644 -17.363 1.00 3.01 C ATOM 853 NZ LYS A 51 24.679 -82.273 -16.180 1.00 11.04 N ATOM 0 H LYS A 51 27.791 -79.694 -20.974 1.00 31.20 H new ATOM 0 HA LYS A 51 25.784 -81.815 -21.265 1.00 15.33 H new ATOM 0 HB2 LYS A 51 26.607 -80.791 -19.028 1.00 43.40 H new ATOM 0 HB3 LYS A 51 25.693 -79.365 -19.479 1.00 43.40 H new ATOM 0 HG2 LYS A 51 24.156 -80.516 -18.173 1.00 64.14 H new ATOM 0 HG3 LYS A 51 23.690 -81.019 -19.786 1.00 64.14 H new ATOM 0 HD2 LYS A 51 23.757 -83.034 -18.550 1.00 14.33 H new ATOM 0 HD3 LYS A 51 25.255 -83.040 -19.459 1.00 14.33 H new ATOM 0 HE2 LYS A 51 25.866 -83.665 -17.247 1.00 3.01 H new ATOM 0 HE3 LYS A 51 26.380 -81.998 -17.412 1.00 3.01 H new ATOM 0 HZ1 LYS A 51 25.167 -82.569 -15.311 1.00 11.04 H new ATOM 0 HZ2 LYS A 51 24.538 -81.243 -16.164 1.00 11.04 H new ATOM 0 HZ3 LYS A 51 23.755 -82.748 -16.238 1.00 11.04 H new ATOM 897 N LEU A 54 20.970 -81.534 -24.288 1.00 22.03 N ATOM 898 CA LEU A 54 19.542 -81.349 -24.053 1.00 23.22 C ATOM 899 C LEU A 54 18.952 -80.353 -25.045 1.00 53.40 C ATOM 900 O LEU A 54 17.760 -80.397 -25.350 1.00 23.12 O ATOM 901 CB LEU A 54 19.299 -80.867 -22.622 1.00 1.32 C ATOM 902 CG LEU A 54 19.687 -79.417 -22.327 1.00 72.22 C ATOM 903 CD1 LEU A 54 18.518 -78.485 -22.604 1.00 74.03 C ATOM 904 CD2 LEU A 54 20.157 -79.273 -20.887 1.00 53.11 C ATOM 0 HA LEU A 54 19.048 -82.310 -24.194 1.00 23.22 H new ATOM 0 HB2 LEU A 54 18.241 -80.993 -22.392 1.00 1.32 H new ATOM 0 HB3 LEU A 54 19.852 -81.516 -21.943 1.00 1.32 H new ATOM 0 HG LEU A 54 20.510 -79.140 -22.986 1.00 72.22 H new ATOM 0 HD11 LEU A 54 18.813 -77.458 -22.389 1.00 74.03 H new ATOM 0 HD12 LEU A 54 18.228 -78.567 -23.651 1.00 74.03 H new ATOM 0 HD13 LEU A 54 17.675 -78.761 -21.971 1.00 74.03 H new ATOM 0 HD21 LEU A 54 20.429 -78.235 -20.695 1.00 53.11 H new ATOM 0 HD22 LEU A 54 19.355 -79.569 -20.211 1.00 53.11 H new ATOM 0 HD23 LEU A 54 21.025 -79.912 -20.722 1.00 53.11 H new ATOM 916 N ALA A 55 19.794 -79.455 -25.547 1.00 20.50 N ATOM 917 CA ALA A 55 19.356 -78.451 -26.508 1.00 45.30 C ATOM 918 C ALA A 55 18.802 -79.103 -27.770 1.00 40.10 C ATOM 919 O ALA A 55 17.987 -78.512 -28.479 1.00 21.12 O ATOM 920 CB ALA A 55 20.506 -77.517 -26.856 1.00 3.13 C ATOM 0 H ALA A 55 20.783 -79.403 -25.304 1.00 20.50 H new ATOM 0 HA ALA A 55 18.556 -77.870 -26.050 1.00 45.30 H new ATOM 0 HB1 ALA A 55 20.165 -76.772 -27.575 1.00 3.13 H new ATOM 0 HB2 ALA A 55 20.855 -77.017 -25.953 1.00 3.13 H new ATOM 0 HB3 ALA A 55 21.323 -78.093 -27.290 1.00 3.13 H new ATOM 926 N ASP A 56 19.249 -80.323 -28.045 1.00 64.11 N ATOM 927 CA ASP A 56 18.797 -81.056 -29.222 1.00 45.11 C ATOM 928 C ASP A 56 17.275 -81.139 -29.259 1.00 33.22 C ATOM 929 O ASP A 56 16.672 -81.198 -30.330 1.00 62.22 O ATOM 930 CB ASP A 56 19.398 -82.462 -29.235 1.00 60.52 C ATOM 931 CG ASP A 56 18.615 -83.434 -28.374 1.00 63.22 C ATOM 932 OD1 ASP A 56 18.251 -84.516 -28.881 1.00 73.01 O ATOM 933 OD2 ASP A 56 18.368 -83.113 -27.193 1.00 70.41 O ATOM 0 H ASP A 56 19.924 -80.826 -27.469 1.00 64.11 H new ATOM 0 HA ASP A 56 19.135 -80.517 -30.107 1.00 45.11 H new ATOM 0 HB2 ASP A 56 19.428 -82.832 -30.260 1.00 60.52 H new ATOM 0 HB3 ASP A 56 20.428 -82.417 -28.882 1.00 60.52 H new ATOM 938 N ALA A 57 16.659 -81.145 -28.081 1.00 51.51 N ATOM 939 CA ALA A 57 15.207 -81.220 -27.979 1.00 12.33 C ATOM 940 C ALA A 57 14.563 -79.877 -28.306 1.00 1.30 C ATOM 941 O ALA A 57 13.682 -79.791 -29.160 1.00 62.35 O ATOM 942 CB ALA A 57 14.799 -81.677 -26.586 1.00 70.31 C ATOM 0 H ALA A 57 17.143 -81.099 -27.184 1.00 51.51 H new ATOM 0 HA ALA A 57 14.854 -81.950 -28.708 1.00 12.33 H new ATOM 0 HB1 ALA A 57 13.712 -81.729 -26.524 1.00 70.31 H new ATOM 0 HB2 ALA A 57 15.221 -82.662 -26.388 1.00 70.31 H new ATOM 0 HB3 ALA A 57 15.171 -80.968 -25.847 1.00 70.31 H new ATOM 948 N GLY A 58 15.009 -78.829 -27.619 1.00 52.24 N ATOM 949 CA GLY A 58 14.464 -77.504 -27.851 1.00 40.23 C ATOM 950 C GLY A 58 14.789 -76.977 -29.235 1.00 72.52 C ATOM 951 O GLY A 58 14.130 -76.063 -29.730 1.00 13.32 O ATOM 0 H GLY A 58 15.737 -78.874 -26.906 1.00 52.24 H new ATOM 0 HA2 GLY A 58 13.382 -77.532 -27.721 1.00 40.23 H new ATOM 0 HA3 GLY A 58 14.857 -76.817 -27.102 1.00 40.23 H new ATOM 955 N PHE A 59 15.809 -77.555 -29.862 1.00 15.22 N ATOM 956 CA PHE A 59 16.222 -77.136 -31.196 1.00 75.54 C ATOM 957 C PHE A 59 15.088 -77.324 -32.200 1.00 72.13 C ATOM 958 O PHE A 59 15.004 -76.609 -33.198 1.00 53.22 O ATOM 959 CB PHE A 59 17.451 -77.929 -31.645 1.00 22.03 C ATOM 960 CG PHE A 59 18.310 -77.194 -32.633 1.00 44.03 C ATOM 961 CD1 PHE A 59 18.190 -77.438 -33.992 1.00 13.51 C ATOM 962 CD2 PHE A 59 19.239 -76.260 -32.204 1.00 3.22 C ATOM 963 CE1 PHE A 59 18.979 -76.763 -34.904 1.00 54.44 C ATOM 964 CE2 PHE A 59 20.031 -75.582 -33.112 1.00 14.44 C ATOM 965 CZ PHE A 59 19.901 -75.834 -34.463 1.00 70.13 C ATOM 0 H PHE A 59 16.364 -78.314 -29.468 1.00 15.22 H new ATOM 0 HA PHE A 59 16.476 -76.077 -31.155 1.00 75.54 H new ATOM 0 HB2 PHE A 59 18.051 -78.180 -30.770 1.00 22.03 H new ATOM 0 HB3 PHE A 59 17.125 -78.870 -32.089 1.00 22.03 H new ATOM 0 HD1 PHE A 59 17.471 -78.164 -34.342 1.00 13.51 H new ATOM 0 HD2 PHE A 59 19.346 -76.059 -31.148 1.00 3.22 H new ATOM 0 HE1 PHE A 59 18.875 -76.962 -35.960 1.00 54.44 H new ATOM 0 HE2 PHE A 59 20.751 -74.856 -32.765 1.00 14.44 H new ATOM 0 HZ PHE A 59 20.519 -75.306 -35.174 1.00 70.13 H new ATOM 975 N MET A 60 14.219 -78.292 -31.928 1.00 54.21 N ATOM 976 CA MET A 60 13.089 -78.574 -32.807 1.00 3.42 C ATOM 977 C MET A 60 11.920 -77.642 -32.505 1.00 51.21 C ATOM 978 O MET A 60 11.100 -77.355 -33.377 1.00 72.35 O ATOM 979 CB MET A 60 12.648 -80.031 -32.654 1.00 41.54 C ATOM 980 CG MET A 60 11.507 -80.420 -33.580 1.00 12.12 C ATOM 981 SD MET A 60 11.490 -82.183 -33.959 1.00 4.41 S ATOM 982 CE MET A 60 12.604 -82.238 -35.361 1.00 0.23 C ATOM 0 H MET A 60 14.275 -78.894 -31.107 1.00 54.21 H new ATOM 0 HA MET A 60 13.409 -78.405 -33.835 1.00 3.42 H new ATOM 0 HB2 MET A 60 13.500 -80.682 -32.847 1.00 41.54 H new ATOM 0 HB3 MET A 60 12.343 -80.203 -31.622 1.00 41.54 H new ATOM 0 HG2 MET A 60 10.559 -80.142 -33.119 1.00 12.12 H new ATOM 0 HG3 MET A 60 11.588 -79.854 -34.508 1.00 12.12 H new ATOM 0 HE1 MET A 60 12.698 -83.266 -35.711 1.00 0.23 H new ATOM 0 HE2 MET A 60 12.209 -81.616 -36.164 1.00 0.23 H new ATOM 0 HE3 MET A 60 13.584 -81.866 -35.062 1.00 0.23 H new ATOM 992 N LYS A 61 11.849 -77.172 -31.264 1.00 52.44 N ATOM 993 CA LYS A 61 10.781 -76.271 -30.847 1.00 34.20 C ATOM 994 C LYS A 61 10.830 -74.966 -31.635 1.00 4.15 C ATOM 995 O LYS A 61 9.798 -74.347 -31.891 1.00 45.45 O ATOM 996 CB LYS A 61 10.888 -75.980 -29.348 1.00 51.55 C ATOM 997 CG LYS A 61 10.307 -77.076 -28.472 1.00 51.23 C ATOM 998 CD LYS A 61 9.843 -76.531 -27.132 1.00 24.24 C ATOM 999 CE LYS A 61 11.020 -76.208 -26.224 1.00 45.33 C ATOM 1000 NZ LYS A 61 11.450 -77.392 -25.430 1.00 10.54 N ATOM 0 H LYS A 61 12.519 -77.400 -30.529 1.00 52.44 H new ATOM 0 HA LYS A 61 9.828 -76.760 -31.049 1.00 34.20 H new ATOM 0 HB2 LYS A 61 11.937 -75.837 -29.088 1.00 51.55 H new ATOM 0 HB3 LYS A 61 10.375 -75.043 -29.131 1.00 51.55 H new ATOM 0 HG2 LYS A 61 9.468 -77.547 -28.985 1.00 51.23 H new ATOM 0 HG3 LYS A 61 11.057 -77.850 -28.311 1.00 51.23 H new ATOM 0 HD2 LYS A 61 9.247 -75.632 -27.290 1.00 24.24 H new ATOM 0 HD3 LYS A 61 9.196 -77.261 -26.645 1.00 24.24 H new ATOM 0 HE2 LYS A 61 11.856 -75.852 -26.826 1.00 45.33 H new ATOM 0 HE3 LYS A 61 10.746 -75.398 -25.548 1.00 45.33 H new ATOM 0 HZ1 LYS A 61 12.254 -77.130 -24.824 1.00 10.54 H new ATOM 0 HZ2 LYS A 61 10.661 -77.717 -24.836 1.00 10.54 H new ATOM 0 HZ3 LYS A 61 11.736 -78.157 -26.074 1.00 10.54 H new ATOM 1014 N GLN A 62 12.036 -74.555 -32.015 1.00 72.54 N ATOM 1015 CA GLN A 62 12.218 -73.324 -32.775 1.00 24.05 C ATOM 1016 C GLN A 62 11.314 -73.302 -34.003 1.00 23.44 C ATOM 1017 O GLN A 62 10.861 -72.242 -34.434 1.00 3.23 O ATOM 1018 CB GLN A 62 13.680 -73.174 -33.200 1.00 21.30 C ATOM 1019 CG GLN A 62 14.082 -74.104 -34.333 1.00 62.23 C ATOM 1020 CD GLN A 62 13.849 -73.493 -35.701 1.00 4.53 C ATOM 1021 OE1 GLN A 62 13.903 -72.273 -35.865 1.00 60.44 O ATOM 1022 NE2 GLN A 62 13.589 -74.338 -36.691 1.00 41.11 N ATOM 0 H GLN A 62 12.900 -75.056 -31.809 1.00 72.54 H new ATOM 0 HA GLN A 62 11.946 -72.487 -32.132 1.00 24.05 H new ATOM 0 HB2 GLN A 62 13.857 -72.143 -33.507 1.00 21.30 H new ATOM 0 HB3 GLN A 62 14.321 -73.365 -32.340 1.00 21.30 H new ATOM 0 HG2 GLN A 62 15.136 -74.362 -34.229 1.00 62.23 H new ATOM 0 HG3 GLN A 62 13.517 -75.033 -34.253 1.00 62.23 H new ATOM 0 HE21 GLN A 62 13.554 -75.341 -36.509 1.00 41.11 H new ATOM 0 HE22 GLN A 62 13.424 -73.984 -37.633 1.00 41.11 H new ATOM 1031 N TYR A 63 11.056 -74.479 -34.562 1.00 20.45 N ATOM 1032 CA TYR A 63 10.208 -74.595 -35.742 1.00 61.40 C ATOM 1033 C TYR A 63 8.832 -73.989 -35.486 1.00 34.53 C ATOM 1034 O TYR A 63 8.262 -73.326 -36.351 1.00 33.10 O ATOM 1035 CB TYR A 63 10.064 -76.062 -36.150 1.00 70.41 C ATOM 1036 CG TYR A 63 9.865 -76.261 -37.636 1.00 2.02 C ATOM 1037 CD1 TYR A 63 8.620 -76.599 -38.151 1.00 14.03 C ATOM 1038 CD2 TYR A 63 10.923 -76.112 -38.524 1.00 54.44 C ATOM 1039 CE1 TYR A 63 8.433 -76.782 -39.507 1.00 62.13 C ATOM 1040 CE2 TYR A 63 10.745 -76.291 -39.883 1.00 22.25 C ATOM 1041 CZ TYR A 63 9.499 -76.627 -40.369 1.00 51.41 C ATOM 1042 OH TYR A 63 9.318 -76.808 -41.721 1.00 43.12 O ATOM 0 H TYR A 63 11.422 -75.366 -34.217 1.00 20.45 H new ATOM 0 HA TYR A 63 10.682 -74.044 -36.554 1.00 61.40 H new ATOM 0 HB2 TYR A 63 10.954 -76.607 -35.835 1.00 70.41 H new ATOM 0 HB3 TYR A 63 9.218 -76.497 -35.617 1.00 70.41 H new ATOM 0 HD1 TYR A 63 7.783 -76.721 -37.479 1.00 14.03 H new ATOM 0 HD2 TYR A 63 11.901 -75.852 -38.146 1.00 54.44 H new ATOM 0 HE1 TYR A 63 7.458 -77.045 -39.890 1.00 62.13 H new ATOM 0 HE2 TYR A 63 11.577 -76.168 -40.560 1.00 22.25 H new ATOM 0 HH TYR A 63 10.167 -76.661 -42.187 1.00 43.12 H new ATOM 1052 N GLY A 64 8.303 -74.223 -34.288 1.00 40.11 N ATOM 1053 CA GLY A 64 6.998 -73.694 -33.937 1.00 41.43 C ATOM 1054 C GLY A 64 6.931 -73.223 -32.498 1.00 21.11 C ATOM 1055 O GLY A 64 6.882 -74.035 -31.575 1.00 21.40 O ATOM 0 H GLY A 64 8.755 -74.769 -33.555 1.00 40.11 H new ATOM 0 HA2 GLY A 64 6.756 -72.863 -34.600 1.00 41.43 H new ATOM 0 HA3 GLY A 64 6.242 -74.462 -34.100 1.00 41.43 H new