USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 6 HIS : no HD1:sc= 0.296 K(o=1.1,f=-1) USER MOD Set 1.2: A 10 TYR OH : rot -66:sc= 0.756 USER MOD Single : A 1 ASP N :NH3+ -162:sc= -0.0969 (180deg=-0.624) USER MOD Single : A 8 SER OG : rot -40:sc= 0.329 USER MOD Single : A 13 HIS : no HD1:sc= -0.411 X(o=-0.41,f=-0.21) USER MOD Single : A 14 HIS : no HD1:sc= -0.0514 X(o=-0.051,f=0) USER MOD Single : A 15 GLN : amide:sc= -4.14! K(o=-4.1!,f=-2.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -111:sc= 0.87 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 171:sc= -0.646 (180deg=-0.691) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -15.881 -8.085 -9.028 1.00 0.00 N ATOM 2 CA ASP A 1 -15.012 -7.677 -7.937 1.00 0.00 C ATOM 3 C ASP A 1 -15.658 -8.062 -6.605 1.00 0.00 C ATOM 4 O ASP A 1 -14.961 -8.352 -5.634 1.00 0.00 O ATOM 5 CB ASP A 1 -14.799 -6.162 -7.939 1.00 0.00 C ATOM 6 CG ASP A 1 -14.866 -5.501 -9.318 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.075 -5.924 -10.190 1.00 0.00 O ATOM 8 OD2 ASP A 1 -15.708 -4.589 -9.470 1.00 0.00 O ATOM 0 H1 ASP A 1 -15.337 -8.111 -9.914 1.00 0.00 H new ATOM 0 H2 ASP A 1 -16.266 -9.031 -8.830 1.00 0.00 H new ATOM 0 H3 ASP A 1 -16.663 -7.406 -9.122 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.052 -8.176 -8.066 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.551 -5.704 -7.296 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.827 -5.946 -7.496 1.00 0.00 H new ATOM 12 N ALA A 2 -16.983 -8.051 -6.602 1.00 0.00 N ATOM 13 CA ALA A 2 -17.730 -8.396 -5.404 1.00 0.00 C ATOM 14 C ALA A 2 -17.273 -7.504 -4.248 1.00 0.00 C ATOM 15 O ALA A 2 -17.023 -7.990 -3.146 1.00 0.00 O ATOM 16 CB ALA A 2 -17.550 -9.884 -5.099 1.00 0.00 C ATOM 0 H ALA A 2 -17.558 -7.809 -7.409 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.795 -8.221 -5.554 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.111 -10.142 -4.200 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.918 -10.475 -5.938 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.493 -10.098 -4.941 1.00 0.00 H new ATOM 22 N GLU A 3 -17.175 -6.215 -4.539 1.00 0.00 N ATOM 23 CA GLU A 3 -16.751 -5.252 -3.538 1.00 0.00 C ATOM 24 C GLU A 3 -16.830 -3.831 -4.101 1.00 0.00 C ATOM 25 O GLU A 3 -17.405 -2.942 -3.476 1.00 0.00 O ATOM 26 CB GLU A 3 -15.341 -5.566 -3.036 1.00 0.00 C ATOM 27 CG GLU A 3 -15.191 -5.204 -1.557 1.00 0.00 C ATOM 28 CD GLU A 3 -15.711 -6.331 -0.663 1.00 0.00 C ATOM 29 OE1 GLU A 3 -14.901 -7.233 -0.356 1.00 0.00 O ATOM 30 OE2 GLU A 3 -16.907 -6.264 -0.303 1.00 0.00 O ATOM 0 H GLU A 3 -17.382 -5.815 -5.454 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.427 -5.322 -2.686 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.128 -6.626 -3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.610 -5.013 -3.625 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.143 -5.009 -1.331 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.738 -4.285 -1.346 1.00 0.00 H new ATOM 35 N PHE A 4 -16.242 -3.662 -5.276 1.00 0.00 N ATOM 36 CA PHE A 4 -16.237 -2.365 -5.932 1.00 0.00 C ATOM 37 C PHE A 4 -17.610 -1.697 -5.834 1.00 0.00 C ATOM 38 O PHE A 4 -17.704 -0.474 -5.747 1.00 0.00 O ATOM 39 CB PHE A 4 -15.906 -2.609 -7.405 1.00 0.00 C ATOM 40 CG PHE A 4 -14.428 -2.899 -7.671 1.00 0.00 C ATOM 41 CD1 PHE A 4 -13.600 -3.211 -6.639 1.00 0.00 C ATOM 42 CD2 PHE A 4 -13.943 -2.845 -8.941 1.00 0.00 C ATOM 43 CE1 PHE A 4 -12.228 -3.480 -6.886 1.00 0.00 C ATOM 44 CE2 PHE A 4 -12.570 -3.113 -9.188 1.00 0.00 C ATOM 45 CZ PHE A 4 -11.742 -3.425 -8.155 1.00 0.00 C ATOM 0 H PHE A 4 -15.765 -4.402 -5.791 1.00 0.00 H new ATOM 0 HA PHE A 4 -15.508 -1.710 -5.455 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -16.501 -3.448 -7.766 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -16.204 -1.734 -7.983 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.986 -3.254 -5.631 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -14.601 -2.599 -9.761 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -11.570 -3.728 -6.066 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.184 -3.069 -10.196 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.698 -3.629 -8.343 1.00 0.00 H new ATOM 54 N ARG A 5 -18.641 -2.530 -5.849 1.00 0.00 N ATOM 55 CA ARG A 5 -20.004 -2.034 -5.763 1.00 0.00 C ATOM 56 C ARG A 5 -20.084 -0.870 -4.773 1.00 0.00 C ATOM 57 O ARG A 5 -20.781 0.113 -5.020 1.00 0.00 O ATOM 58 CB ARG A 5 -20.965 -3.140 -5.320 1.00 0.00 C ATOM 59 CG ARG A 5 -21.161 -3.119 -3.804 1.00 0.00 C ATOM 60 CD ARG A 5 -22.010 -4.306 -3.343 1.00 0.00 C ATOM 61 NE ARG A 5 -21.133 -5.436 -2.962 1.00 0.00 N ATOM 62 CZ ARG A 5 -20.556 -5.567 -1.759 1.00 0.00 C ATOM 63 NH1 ARG A 5 -20.758 -4.638 -0.815 1.00 0.00 N ATOM 64 NH2 ARG A 5 -19.776 -6.625 -1.502 1.00 0.00 N ATOM 0 H ARG A 5 -18.560 -3.544 -5.919 1.00 0.00 H new ATOM 0 HA ARG A 5 -20.296 -1.691 -6.756 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -21.927 -3.012 -5.817 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -20.575 -4.110 -5.627 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -20.191 -3.147 -3.308 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -21.643 -2.187 -3.509 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -22.630 -4.013 -2.495 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -22.686 -4.612 -4.141 1.00 0.00 H new ATOM 0 HE ARG A 5 -20.957 -6.160 -3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -21.351 -3.831 -1.012 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -20.319 -4.737 0.100 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -19.621 -7.331 -2.222 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.337 -6.725 -0.587 1.00 0.00 H new ATOM 75 N HIS A 6 -19.363 -1.021 -3.673 1.00 0.00 N ATOM 76 CA HIS A 6 -19.343 0.005 -2.644 1.00 0.00 C ATOM 77 C HIS A 6 -18.049 0.812 -2.749 1.00 0.00 C ATOM 78 O HIS A 6 -18.080 2.042 -2.789 1.00 0.00 O ATOM 79 CB HIS A 6 -19.548 -0.611 -1.258 1.00 0.00 C ATOM 80 CG HIS A 6 -20.456 0.191 -0.357 1.00 0.00 C ATOM 81 ND1 HIS A 6 -20.843 1.489 -0.646 1.00 0.00 N ATOM 82 CD2 HIS A 6 -21.051 -0.134 0.827 1.00 0.00 C ATOM 83 CE1 HIS A 6 -21.633 1.916 0.328 1.00 0.00 C ATOM 84 NE2 HIS A 6 -21.761 0.909 1.240 1.00 0.00 N ATOM 0 H HIS A 6 -18.788 -1.839 -3.471 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.173 0.695 -2.797 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -19.962 -1.613 -1.375 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -18.578 -0.721 -0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -20.960 -1.079 1.341 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.095 2.890 0.389 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -22.311 0.951 2.098 1.00 0.00 H new ATOM 92 N ASP A 7 -16.939 0.089 -2.790 1.00 0.00 N ATOM 93 CA ASP A 7 -15.635 0.723 -2.889 1.00 0.00 C ATOM 94 C ASP A 7 -15.683 1.811 -3.964 1.00 0.00 C ATOM 95 O ASP A 7 -14.888 2.749 -3.937 1.00 0.00 O ATOM 96 CB ASP A 7 -14.560 -0.290 -3.288 1.00 0.00 C ATOM 97 CG ASP A 7 -14.757 -1.698 -2.725 1.00 0.00 C ATOM 98 OD1 ASP A 7 -15.470 -1.807 -1.704 1.00 0.00 O ATOM 99 OD2 ASP A 7 -14.190 -2.635 -3.328 1.00 0.00 O ATOM 0 H ASP A 7 -16.916 -0.930 -2.756 1.00 0.00 H new ATOM 0 HA ASP A 7 -15.389 1.145 -1.914 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.526 -0.352 -4.376 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.590 0.084 -2.960 1.00 0.00 H new ATOM 103 N SER A 8 -16.622 1.649 -4.883 1.00 0.00 N ATOM 104 CA SER A 8 -16.784 2.605 -5.965 1.00 0.00 C ATOM 105 C SER A 8 -17.323 3.929 -5.417 1.00 0.00 C ATOM 106 O SER A 8 -17.543 4.873 -6.173 1.00 0.00 O ATOM 107 CB SER A 8 -17.716 2.060 -7.049 1.00 0.00 C ATOM 108 OG SER A 8 -17.727 2.886 -8.209 1.00 0.00 O ATOM 0 H SER A 8 -17.279 0.869 -4.901 1.00 0.00 H new ATOM 0 HA SER A 8 -15.808 2.777 -6.418 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.402 1.053 -7.324 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.728 1.981 -6.651 1.00 0.00 H new ATOM 0 HG SER A 8 -17.720 3.828 -7.940 1.00 0.00 H new ATOM 113 N GLY A 9 -17.520 3.953 -4.108 1.00 0.00 N ATOM 114 CA GLY A 9 -18.030 5.145 -3.450 1.00 0.00 C ATOM 115 C GLY A 9 -16.886 5.989 -2.881 1.00 0.00 C ATOM 116 O GLY A 9 -17.125 6.960 -2.165 1.00 0.00 O ATOM 0 H GLY A 9 -17.336 3.167 -3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.606 5.738 -4.160 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.710 4.859 -2.647 1.00 0.00 H new ATOM 120 N TYR A 10 -15.671 5.586 -3.221 1.00 0.00 N ATOM 121 CA TYR A 10 -14.491 6.292 -2.752 1.00 0.00 C ATOM 122 C TYR A 10 -13.219 5.700 -3.362 1.00 0.00 C ATOM 123 O TYR A 10 -12.276 6.426 -3.668 1.00 0.00 O ATOM 124 CB TYR A 10 -14.456 6.095 -1.236 1.00 0.00 C ATOM 125 CG TYR A 10 -15.533 5.145 -0.707 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.649 3.874 -1.229 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.387 5.561 0.294 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.661 2.980 -0.731 1.00 0.00 C ATOM 129 CE2 TYR A 10 -17.400 4.667 0.793 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.487 3.420 0.255 1.00 0.00 C ATOM 131 OH TYR A 10 -18.443 2.576 0.726 1.00 0.00 O ATOM 0 H TYR A 10 -15.478 4.780 -3.815 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.535 7.344 -3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.476 5.711 -0.952 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.571 7.064 -0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.980 3.549 -2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.296 6.556 0.703 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.762 1.982 -1.132 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.075 4.979 1.576 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.097 2.395 0.019 1.00 0.00 H new ATOM 140 N GLU A 11 -13.235 4.383 -3.519 1.00 0.00 N ATOM 141 CA GLU A 11 -12.095 3.684 -4.088 1.00 0.00 C ATOM 142 C GLU A 11 -11.500 4.491 -5.243 1.00 0.00 C ATOM 143 O GLU A 11 -10.482 5.162 -5.078 1.00 0.00 O ATOM 144 CB GLU A 11 -12.485 2.277 -4.543 1.00 0.00 C ATOM 145 CG GLU A 11 -11.245 1.419 -4.798 1.00 0.00 C ATOM 146 CD GLU A 11 -11.398 0.602 -6.083 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.544 0.186 -6.359 1.00 0.00 O ATOM 148 OE2 GLU A 11 -10.365 0.413 -6.762 1.00 0.00 O ATOM 0 H GLU A 11 -14.019 3.783 -3.262 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.334 3.580 -3.315 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.108 1.805 -3.783 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.083 2.338 -5.453 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.365 2.058 -4.872 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.082 0.749 -3.954 1.00 0.00 H new ATOM 153 N VAL A 12 -12.160 4.397 -6.389 1.00 0.00 N ATOM 154 CA VAL A 12 -11.708 5.110 -7.572 1.00 0.00 C ATOM 155 C VAL A 12 -11.345 6.545 -7.191 1.00 0.00 C ATOM 156 O VAL A 12 -10.518 7.176 -7.848 1.00 0.00 O ATOM 157 CB VAL A 12 -12.774 5.033 -8.667 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.109 5.592 -8.172 1.00 0.00 C ATOM 159 CG2 VAL A 12 -12.311 5.756 -9.933 1.00 0.00 C ATOM 0 H VAL A 12 -13.003 3.839 -6.523 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.809 4.646 -7.978 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.924 3.983 -8.917 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.849 5.526 -8.969 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.449 5.015 -7.312 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.981 6.635 -7.881 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.086 5.687 -10.696 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.120 6.804 -9.704 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.396 5.293 -10.303 1.00 0.00 H new ATOM 169 N HIS A 13 -11.982 7.022 -6.130 1.00 0.00 N ATOM 170 CA HIS A 13 -11.737 8.371 -5.653 1.00 0.00 C ATOM 171 C HIS A 13 -10.397 8.419 -4.916 1.00 0.00 C ATOM 172 O HIS A 13 -9.411 8.930 -5.445 1.00 0.00 O ATOM 173 CB HIS A 13 -12.904 8.865 -4.796 1.00 0.00 C ATOM 174 CG HIS A 13 -13.798 9.862 -5.492 1.00 0.00 C ATOM 175 ND1 HIS A 13 -15.126 10.047 -5.147 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.542 10.728 -6.514 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.637 10.983 -5.935 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.654 11.403 -6.780 1.00 0.00 N ATOM 0 H HIS A 13 -12.668 6.496 -5.588 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.671 9.054 -6.500 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.503 8.008 -4.488 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.508 9.320 -3.888 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.596 10.845 -7.021 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.653 11.348 -5.911 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.756 12.119 -7.499 1.00 0.00 H new ATOM 186 N HIS A 14 -10.404 7.883 -3.705 1.00 0.00 N ATOM 187 CA HIS A 14 -9.202 7.858 -2.890 1.00 0.00 C ATOM 188 C HIS A 14 -7.969 7.802 -3.794 1.00 0.00 C ATOM 189 O HIS A 14 -7.059 8.617 -3.660 1.00 0.00 O ATOM 190 CB HIS A 14 -9.252 6.707 -1.883 1.00 0.00 C ATOM 191 CG HIS A 14 -8.481 6.970 -0.612 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.729 6.292 0.570 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.466 7.842 -0.347 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.896 6.743 1.495 1.00 0.00 C ATOM 195 NE2 HIS A 14 -7.115 7.705 0.924 1.00 0.00 N ATOM 0 H HIS A 14 -11.224 7.462 -3.268 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.137 8.774 -2.303 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.293 6.505 -1.629 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.858 5.807 -2.355 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.023 8.528 -1.054 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.844 6.408 2.521 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.381 8.232 1.397 1.00 0.00 H new ATOM 203 N GLN A 15 -7.980 6.830 -4.695 1.00 0.00 N ATOM 204 CA GLN A 15 -6.875 6.657 -5.622 1.00 0.00 C ATOM 205 C GLN A 15 -6.498 7.997 -6.255 1.00 0.00 C ATOM 206 O GLN A 15 -5.410 8.142 -6.811 1.00 0.00 O ATOM 207 CB GLN A 15 -7.216 5.621 -6.695 1.00 0.00 C ATOM 208 CG GLN A 15 -8.131 6.219 -7.763 1.00 0.00 C ATOM 209 CD GLN A 15 -7.458 6.195 -9.138 1.00 0.00 C ATOM 210 OE1 GLN A 15 -7.884 5.512 -10.054 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.386 6.977 -9.228 1.00 0.00 N ATOM 0 H GLN A 15 -8.737 6.155 -4.802 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.015 6.286 -5.065 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.299 5.257 -7.159 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.703 4.761 -6.234 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.065 5.659 -7.802 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.385 7.245 -7.496 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.084 7.523 -8.421 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.866 7.031 -10.104 1.00 0.00 H new ATOM 218 N LYS A 16 -7.417 8.946 -6.150 1.00 0.00 N ATOM 219 CA LYS A 16 -7.194 10.269 -6.704 1.00 0.00 C ATOM 220 C LYS A 16 -5.697 10.581 -6.684 1.00 0.00 C ATOM 221 O LYS A 16 -5.149 11.074 -7.668 1.00 0.00 O ATOM 222 CB LYS A 16 -8.050 11.307 -5.975 1.00 0.00 C ATOM 223 CG LYS A 16 -7.174 12.382 -5.329 1.00 0.00 C ATOM 224 CD LYS A 16 -7.526 12.561 -3.851 1.00 0.00 C ATOM 225 CE LYS A 16 -6.651 11.670 -2.968 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.258 11.515 -1.626 1.00 0.00 N ATOM 0 H LYS A 16 -8.318 8.824 -5.689 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.512 10.304 -7.746 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.743 11.771 -6.677 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.652 10.815 -5.211 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.124 12.107 -5.426 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.305 13.328 -5.855 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.393 13.605 -3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.577 12.318 -3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.530 10.692 -3.434 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.656 12.104 -2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.652 10.907 -1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.351 12.449 -1.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.198 11.080 -1.718 1.00 0.00 H new ATOM 236 N LEU A 17 -5.079 10.281 -5.551 1.00 0.00 N ATOM 237 CA LEU A 17 -3.655 10.524 -5.389 1.00 0.00 C ATOM 238 C LEU A 17 -2.955 9.209 -5.040 1.00 0.00 C ATOM 239 O LEU A 17 -1.957 8.849 -5.663 1.00 0.00 O ATOM 240 CB LEU A 17 -3.414 11.637 -4.368 1.00 0.00 C ATOM 241 CG LEU A 17 -2.270 12.603 -4.685 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.679 14.050 -4.404 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.997 12.210 -3.932 1.00 0.00 C ATOM 0 H LEU A 17 -5.538 9.872 -4.737 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.221 10.880 -6.323 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.333 12.214 -4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.217 11.178 -3.399 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.049 12.533 -5.750 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.848 14.715 -4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.538 14.312 -5.022 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.943 14.156 -3.352 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.199 12.912 -4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.187 12.233 -2.859 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.697 11.204 -4.225 1.00 0.00 H new ATOM 254 N VAL A 18 -3.506 8.528 -4.046 1.00 0.00 N ATOM 255 CA VAL A 18 -2.946 7.261 -3.608 1.00 0.00 C ATOM 256 C VAL A 18 -2.237 6.586 -4.784 1.00 0.00 C ATOM 257 O VAL A 18 -1.140 6.053 -4.630 1.00 0.00 O ATOM 258 CB VAL A 18 -4.042 6.389 -2.990 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.679 5.983 -1.560 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.395 7.102 -3.031 1.00 0.00 C ATOM 0 H VAL A 18 -4.334 8.829 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.201 7.423 -2.829 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.123 5.479 -3.585 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.474 5.364 -1.144 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.747 5.419 -1.568 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.557 6.877 -0.948 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.157 6.462 -2.586 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.332 8.035 -2.470 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.661 7.318 -4.066 1.00 0.00 H new ATOM 270 N PHE A 19 -2.896 6.630 -5.933 1.00 0.00 N ATOM 271 CA PHE A 19 -2.343 6.031 -7.136 1.00 0.00 C ATOM 272 C PHE A 19 -0.950 6.586 -7.435 1.00 0.00 C ATOM 273 O PHE A 19 0.021 5.834 -7.504 1.00 0.00 O ATOM 274 CB PHE A 19 -3.283 6.390 -8.288 1.00 0.00 C ATOM 275 CG PHE A 19 -3.493 5.261 -9.297 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.466 4.862 -10.096 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.705 4.653 -9.396 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.662 3.812 -11.033 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.901 3.604 -10.333 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.875 3.206 -11.130 1.00 0.00 C ATOM 0 H PHE A 19 -3.807 7.071 -6.056 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.253 4.952 -7.007 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.250 6.680 -7.877 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.885 7.260 -8.810 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.502 5.343 -10.018 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.520 4.968 -8.761 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.848 3.495 -11.668 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.865 3.123 -10.412 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.023 2.407 -11.841 1.00 0.00 H new ATOM 289 N PHE A 20 -0.896 7.899 -7.608 1.00 0.00 N ATOM 290 CA PHE A 20 0.363 8.564 -7.898 1.00 0.00 C ATOM 291 C PHE A 20 1.483 8.034 -7.003 1.00 0.00 C ATOM 292 O PHE A 20 2.573 7.724 -7.483 1.00 0.00 O ATOM 293 CB PHE A 20 0.158 10.053 -7.612 1.00 0.00 C ATOM 294 CG PHE A 20 0.935 10.980 -8.549 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.153 10.602 -9.024 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.410 12.182 -8.907 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.874 11.461 -9.893 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.130 13.042 -9.777 1.00 0.00 C ATOM 299 CZ PHE A 20 2.348 12.664 -10.252 1.00 0.00 C ATOM 0 H PHE A 20 -1.704 8.520 -7.553 1.00 0.00 H new ATOM 0 HA PHE A 20 0.648 8.384 -8.934 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.905 10.284 -7.688 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.456 10.259 -6.584 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.571 9.648 -8.739 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.556 12.483 -8.529 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.840 11.160 -10.270 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.711 13.996 -10.062 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.897 13.318 -10.913 1.00 0.00 H new ATOM 308 N ALA A 21 1.178 7.946 -5.717 1.00 0.00 N ATOM 309 CA ALA A 21 2.145 7.459 -4.748 1.00 0.00 C ATOM 310 C ALA A 21 2.229 5.933 -4.841 1.00 0.00 C ATOM 311 O ALA A 21 3.299 5.355 -4.655 1.00 0.00 O ATOM 312 CB ALA A 21 1.754 7.936 -3.349 1.00 0.00 C ATOM 0 H ALA A 21 0.273 8.204 -5.323 1.00 0.00 H new ATOM 0 HA ALA A 21 3.136 7.859 -4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.480 7.570 -2.623 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.737 9.026 -3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.765 7.553 -3.097 1.00 0.00 H new ATOM 318 N GLU A 22 1.089 5.327 -5.130 1.00 0.00 N ATOM 319 CA GLU A 22 1.019 3.880 -5.250 1.00 0.00 C ATOM 320 C GLU A 22 2.037 3.384 -6.280 1.00 0.00 C ATOM 321 O GLU A 22 2.588 2.294 -6.136 1.00 0.00 O ATOM 322 CB GLU A 22 -0.396 3.426 -5.615 1.00 0.00 C ATOM 323 CG GLU A 22 -0.812 2.209 -4.785 1.00 0.00 C ATOM 324 CD GLU A 22 0.380 1.285 -4.532 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.654 0.453 -5.424 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.990 1.430 -3.451 1.00 0.00 O ATOM 0 H GLU A 22 0.205 5.811 -5.285 1.00 0.00 H new ATOM 0 HA GLU A 22 1.266 3.443 -4.283 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.098 4.242 -5.447 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.441 3.180 -6.676 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.230 2.539 -3.834 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.598 1.661 -5.305 1.00 0.00 H new ATOM 331 N ASP A 23 2.255 4.208 -7.293 1.00 0.00 N ATOM 332 CA ASP A 23 3.196 3.866 -8.347 1.00 0.00 C ATOM 333 C ASP A 23 4.623 4.007 -7.814 1.00 0.00 C ATOM 334 O ASP A 23 5.348 3.018 -7.704 1.00 0.00 O ATOM 335 CB ASP A 23 3.044 4.805 -9.547 1.00 0.00 C ATOM 336 CG ASP A 23 2.833 4.106 -10.890 1.00 0.00 C ATOM 337 OD1 ASP A 23 1.673 3.721 -11.153 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.836 3.973 -11.625 1.00 0.00 O ATOM 0 H ASP A 23 1.797 5.112 -7.407 1.00 0.00 H new ATOM 0 HA ASP A 23 2.993 2.842 -8.662 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.200 5.471 -9.364 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.934 5.430 -9.615 1.00 0.00 H new ATOM 342 N VAL A 24 4.984 5.241 -7.498 1.00 0.00 N ATOM 343 CA VAL A 24 6.311 5.523 -6.980 1.00 0.00 C ATOM 344 C VAL A 24 6.631 4.543 -5.848 1.00 0.00 C ATOM 345 O VAL A 24 7.453 3.644 -6.015 1.00 0.00 O ATOM 346 CB VAL A 24 6.404 6.987 -6.546 1.00 0.00 C ATOM 347 CG1 VAL A 24 7.184 7.815 -7.569 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.013 7.578 -6.308 1.00 0.00 C ATOM 0 H VAL A 24 4.380 6.058 -7.591 1.00 0.00 H new ATOM 0 HA VAL A 24 7.062 5.380 -7.757 1.00 0.00 H new ATOM 0 HB VAL A 24 6.949 7.022 -5.603 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.235 8.851 -7.235 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.193 7.415 -7.667 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.680 7.769 -8.535 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.108 8.619 -6.001 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.432 7.523 -7.229 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.507 7.013 -5.525 1.00 0.00 H new ATOM 358 N GLY A 25 5.964 4.750 -4.722 1.00 0.00 N ATOM 359 CA GLY A 25 6.167 3.897 -3.565 1.00 0.00 C ATOM 360 C GLY A 25 6.476 2.459 -3.990 1.00 0.00 C ATOM 361 O GLY A 25 7.292 1.786 -3.364 1.00 0.00 O ATOM 0 H GLY A 25 5.282 5.497 -4.587 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.987 4.286 -2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.276 3.911 -2.938 1.00 0.00 H new ATOM 365 N SER A 26 5.808 2.035 -5.051 1.00 0.00 N ATOM 366 CA SER A 26 6.001 0.690 -5.568 1.00 0.00 C ATOM 367 C SER A 26 7.200 0.662 -6.518 1.00 0.00 C ATOM 368 O SER A 26 7.140 0.049 -7.582 1.00 0.00 O ATOM 369 CB SER A 26 4.745 0.190 -6.285 1.00 0.00 C ATOM 370 OG SER A 26 3.835 -0.442 -5.387 1.00 0.00 O ATOM 0 H SER A 26 5.132 2.598 -5.568 1.00 0.00 H new ATOM 0 HA SER A 26 6.196 0.025 -4.727 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.249 1.028 -6.774 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.030 -0.513 -7.068 1.00 0.00 H new ATOM 0 HG SER A 26 3.799 -1.402 -5.580 1.00 0.00 H new ATOM 375 N ASN A 27 8.263 1.332 -6.097 1.00 0.00 N ATOM 376 CA ASN A 27 9.475 1.392 -6.898 1.00 0.00 C ATOM 377 C ASN A 27 10.070 -0.013 -7.020 1.00 0.00 C ATOM 378 O ASN A 27 10.063 -0.601 -8.100 1.00 0.00 O ATOM 379 CB ASN A 27 10.523 2.293 -6.242 1.00 0.00 C ATOM 380 CG ASN A 27 11.190 3.200 -7.279 1.00 0.00 C ATOM 381 OD1 ASN A 27 10.903 4.381 -7.384 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.094 2.583 -8.036 1.00 0.00 N ATOM 0 H ASN A 27 8.311 1.838 -5.212 1.00 0.00 H new ATOM 0 HA ASN A 27 9.214 1.795 -7.877 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.053 2.902 -5.470 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.278 1.680 -5.750 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.595 3.102 -8.757 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.286 1.591 -7.895 1.00 0.00 H new ATOM 388 N LYS A 28 10.569 -0.509 -5.897 1.00 0.00 N ATOM 389 CA LYS A 28 11.166 -1.834 -5.865 1.00 0.00 C ATOM 390 C LYS A 28 10.735 -2.551 -4.584 1.00 0.00 C ATOM 391 O LYS A 28 10.339 -3.715 -4.624 1.00 0.00 O ATOM 392 CB LYS A 28 12.683 -1.742 -6.038 1.00 0.00 C ATOM 393 CG LYS A 28 13.054 -1.522 -7.506 1.00 0.00 C ATOM 394 CD LYS A 28 13.642 -2.794 -8.120 1.00 0.00 C ATOM 395 CE LYS A 28 13.778 -2.659 -9.638 1.00 0.00 C ATOM 396 NZ LYS A 28 14.637 -3.735 -10.179 1.00 0.00 N ATOM 0 H LYS A 28 10.572 -0.018 -5.003 1.00 0.00 H new ATOM 0 HA LYS A 28 10.809 -2.434 -6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.073 -0.923 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.150 -2.657 -5.674 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.170 -1.219 -8.067 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.776 -0.709 -7.584 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.619 -2.996 -7.681 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.004 -3.645 -7.883 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.793 -2.704 -10.103 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.204 -1.687 -9.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.719 -3.628 -11.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.582 -3.674 -9.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.215 -4.660 -9.959 1.00 0.00 H new ATOM 406 N GLY A 29 10.828 -1.827 -3.477 1.00 0.00 N ATOM 407 CA GLY A 29 10.453 -2.380 -2.187 1.00 0.00 C ATOM 408 C GLY A 29 8.932 -2.434 -2.035 1.00 0.00 C ATOM 409 O GLY A 29 8.343 -3.513 -2.032 1.00 0.00 O ATOM 0 H GLY A 29 11.158 -0.862 -3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.868 -3.382 -2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.880 -1.773 -1.389 1.00 0.00 H new ATOM 413 N ALA A 30 8.340 -1.255 -1.910 1.00 0.00 N ATOM 414 CA ALA A 30 6.898 -1.153 -1.758 1.00 0.00 C ATOM 415 C ALA A 30 6.218 -1.650 -3.034 1.00 0.00 C ATOM 416 O ALA A 30 4.994 -1.609 -3.147 1.00 0.00 O ATOM 417 CB ALA A 30 6.520 0.289 -1.420 1.00 0.00 C ATOM 0 H ALA A 30 8.833 -0.362 -1.911 1.00 0.00 H new ATOM 0 HA ALA A 30 6.554 -1.781 -0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.439 0.365 -1.306 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.004 0.583 -0.489 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.847 0.949 -2.224 1.00 0.00 H new ATOM 423 N ILE A 31 7.042 -2.109 -3.966 1.00 0.00 N ATOM 424 CA ILE A 31 6.535 -2.613 -5.230 1.00 0.00 C ATOM 425 C ILE A 31 5.153 -3.231 -5.012 1.00 0.00 C ATOM 426 O ILE A 31 4.172 -2.794 -5.612 1.00 0.00 O ATOM 427 CB ILE A 31 7.543 -3.572 -5.868 1.00 0.00 C ATOM 428 CG1 ILE A 31 8.451 -2.837 -6.855 1.00 0.00 C ATOM 429 CG2 ILE A 31 6.833 -4.762 -6.518 1.00 0.00 C ATOM 430 CD1 ILE A 31 7.676 -2.418 -8.106 1.00 0.00 C ATOM 0 H ILE A 31 8.057 -2.142 -3.870 1.00 0.00 H new ATOM 0 HA ILE A 31 6.411 -1.797 -5.942 1.00 0.00 H new ATOM 0 HB ILE A 31 8.181 -3.970 -5.079 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.878 -1.956 -6.375 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.284 -3.481 -7.138 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.572 -5.428 -6.964 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.265 -5.304 -5.762 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.155 -4.403 -7.292 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.345 -1.897 -8.791 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.271 -3.303 -8.597 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.859 -1.755 -7.823 1.00 0.00 H new ATOM 441 N ILE A 32 5.119 -4.237 -4.151 1.00 0.00 N ATOM 442 CA ILE A 32 3.874 -4.919 -3.845 1.00 0.00 C ATOM 443 C ILE A 32 3.772 -5.135 -2.334 1.00 0.00 C ATOM 444 O ILE A 32 3.048 -4.417 -1.647 1.00 0.00 O ATOM 445 CB ILE A 32 3.753 -6.208 -4.661 1.00 0.00 C ATOM 446 CG1 ILE A 32 3.139 -5.932 -6.034 1.00 0.00 C ATOM 447 CG2 ILE A 32 2.974 -7.275 -3.888 1.00 0.00 C ATOM 448 CD1 ILE A 32 3.780 -6.813 -7.109 1.00 0.00 C ATOM 0 H ILE A 32 5.935 -4.596 -3.655 1.00 0.00 H new ATOM 0 HA ILE A 32 3.023 -4.304 -4.137 1.00 0.00 H new ATOM 0 HB ILE A 32 4.756 -6.601 -4.830 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.065 -6.117 -6.000 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.274 -4.882 -6.292 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.902 -8.181 -4.490 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.492 -7.499 -2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.972 -6.906 -3.667 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.325 -6.597 -8.076 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.849 -6.608 -7.157 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.623 -7.863 -6.861 1.00 0.00 H new ATOM 459 N GLY A 33 4.510 -6.129 -1.861 1.00 0.00 N ATOM 460 CA GLY A 33 4.513 -6.450 -0.443 1.00 0.00 C ATOM 461 C GLY A 33 3.092 -6.444 0.123 1.00 0.00 C ATOM 462 O GLY A 33 2.414 -7.469 0.116 1.00 0.00 O ATOM 0 H GLY A 33 5.110 -6.723 -2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.965 -7.430 -0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.126 -5.728 0.096 1.00 0.00 H new ATOM 466 N LEU A 34 2.685 -5.277 0.601 1.00 0.00 N ATOM 467 CA LEU A 34 1.356 -5.124 1.170 1.00 0.00 C ATOM 468 C LEU A 34 0.315 -5.617 0.163 1.00 0.00 C ATOM 469 O LEU A 34 -0.822 -5.909 0.533 1.00 0.00 O ATOM 470 CB LEU A 34 1.134 -3.682 1.632 1.00 0.00 C ATOM 471 CG LEU A 34 -0.318 -3.199 1.642 1.00 0.00 C ATOM 472 CD1 LEU A 34 -1.113 -3.875 2.760 1.00 0.00 C ATOM 473 CD2 LEU A 34 -0.386 -1.672 1.733 1.00 0.00 C ATOM 0 H LEU A 34 3.252 -4.429 0.606 1.00 0.00 H new ATOM 0 HA LEU A 34 1.250 -5.739 2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.538 -3.577 2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.712 -3.021 0.986 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.781 -3.487 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.141 -3.514 2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.105 -4.955 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.660 -3.639 3.723 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.429 -1.354 1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.099 -1.340 2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.123 -1.233 0.875 1.00 0.00 H new ATOM 484 N MET A 35 0.740 -5.692 -1.090 1.00 0.00 N ATOM 485 CA MET A 35 -0.142 -6.143 -2.152 1.00 0.00 C ATOM 486 C MET A 35 -0.032 -7.656 -2.351 1.00 0.00 C ATOM 487 O MET A 35 -0.766 -8.237 -3.150 1.00 0.00 O ATOM 488 CB MET A 35 0.220 -5.428 -3.455 1.00 0.00 C ATOM 489 CG MET A 35 -0.880 -4.449 -3.868 1.00 0.00 C ATOM 490 SD MET A 35 -0.536 -3.794 -5.493 1.00 0.00 S ATOM 491 CE MET A 35 0.500 -2.409 -5.056 1.00 0.00 C ATOM 0 H MET A 35 1.683 -5.448 -1.393 1.00 0.00 H new ATOM 0 HA MET A 35 -1.168 -5.907 -1.871 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.161 -4.892 -3.330 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.374 -6.162 -4.246 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.846 -4.953 -3.867 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.945 -3.636 -3.145 1.00 0.00 H new ATOM 0 HE1 MET A 35 0.936 -1.981 -5.959 1.00 0.00 H new ATOM 0 HE2 MET A 35 -0.099 -1.652 -4.549 1.00 0.00 H new ATOM 0 HE3 MET A 35 1.297 -2.746 -4.393 1.00 0.00 H new ATOM 499 N VAL A 36 0.893 -8.252 -1.612 1.00 0.00 N ATOM 500 CA VAL A 36 1.110 -9.687 -1.697 1.00 0.00 C ATOM 501 C VAL A 36 -0.235 -10.408 -1.589 1.00 0.00 C ATOM 502 O VAL A 36 -0.367 -11.551 -2.024 1.00 0.00 O ATOM 503 CB VAL A 36 2.113 -10.129 -0.631 1.00 0.00 C ATOM 504 CG1 VAL A 36 1.924 -11.605 -0.278 1.00 0.00 C ATOM 505 CG2 VAL A 36 3.549 -9.852 -1.082 1.00 0.00 C ATOM 0 H VAL A 36 1.501 -7.767 -0.952 1.00 0.00 H new ATOM 0 HA VAL A 36 1.545 -9.952 -2.661 1.00 0.00 H new ATOM 0 HB VAL A 36 1.925 -9.544 0.269 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.650 -11.893 0.482 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.916 -11.761 0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.071 -12.214 -1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.243 -10.175 -0.306 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.753 -10.399 -2.002 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.675 -8.784 -1.259 1.00 0.00 H new ATOM 515 N GLY A 37 -1.199 -9.712 -1.004 1.00 0.00 N ATOM 516 CA GLY A 37 -2.528 -10.272 -0.833 1.00 0.00 C ATOM 517 C GLY A 37 -3.271 -10.344 -2.170 1.00 0.00 C ATOM 518 O GLY A 37 -4.120 -11.210 -2.367 1.00 0.00 O ATOM 0 H GLY A 37 -1.086 -8.765 -0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.453 -11.270 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.096 -9.662 -0.130 1.00 0.00 H new ATOM 522 N GLY A 38 -2.922 -9.420 -3.052 1.00 0.00 N ATOM 523 CA GLY A 38 -3.544 -9.366 -4.365 1.00 0.00 C ATOM 524 C GLY A 38 -4.122 -7.977 -4.641 1.00 0.00 C ATOM 525 O GLY A 38 -5.333 -7.776 -4.557 1.00 0.00 O ATOM 0 H GLY A 38 -2.217 -8.703 -2.884 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.809 -9.617 -5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.336 -10.112 -4.427 1.00 0.00 H new ATOM 529 N VAL A 39 -3.229 -7.053 -4.965 1.00 0.00 N ATOM 530 CA VAL A 39 -3.636 -5.689 -5.255 1.00 0.00 C ATOM 531 C VAL A 39 -4.180 -5.042 -3.980 1.00 0.00 C ATOM 532 O VAL A 39 -4.166 -3.819 -3.845 1.00 0.00 O ATOM 533 CB VAL A 39 -4.641 -5.676 -6.409 1.00 0.00 C ATOM 534 CG1 VAL A 39 -5.531 -4.432 -6.347 1.00 0.00 C ATOM 535 CG2 VAL A 39 -3.927 -5.772 -7.759 1.00 0.00 C ATOM 0 H VAL A 39 -2.225 -7.222 -5.033 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.781 -5.096 -5.581 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.281 -6.552 -6.305 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.236 -4.447 -7.178 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.080 -4.424 -5.405 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.911 -3.538 -6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.664 -5.761 -8.562 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.252 -4.924 -7.874 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.356 -6.699 -7.804 1.00 0.00 H new ATOM 545 N VAL A 40 -4.649 -5.891 -3.077 1.00 0.00 N ATOM 546 CA VAL A 40 -5.198 -5.418 -1.818 1.00 0.00 C ATOM 547 C VAL A 40 -6.368 -4.473 -2.100 1.00 0.00 C ATOM 548 O VAL A 40 -6.172 -3.377 -2.621 1.00 0.00 O ATOM 549 CB VAL A 40 -4.097 -4.771 -0.978 1.00 0.00 C ATOM 550 CG1 VAL A 40 -4.341 -3.270 -0.813 1.00 0.00 C ATOM 551 CG2 VAL A 40 -3.969 -5.458 0.384 1.00 0.00 C ATOM 0 H VAL A 40 -4.660 -6.904 -3.193 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.587 -6.252 -1.233 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.154 -4.900 -1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.543 -2.836 -0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.357 -2.794 -1.793 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.298 -3.109 -0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.179 -4.978 0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -4.913 -5.376 0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.724 -6.510 0.239 1.00 0.00 H new ATOM 561 N ILE A 41 -7.558 -4.933 -1.741 1.00 0.00 N ATOM 562 CA ILE A 41 -8.759 -4.143 -1.948 1.00 0.00 C ATOM 563 C ILE A 41 -8.649 -2.838 -1.157 1.00 0.00 C ATOM 564 O ILE A 41 -7.766 -2.692 -0.315 1.00 0.00 O ATOM 565 CB ILE A 41 -10.005 -4.964 -1.611 1.00 0.00 C ATOM 566 CG1 ILE A 41 -10.027 -6.276 -2.398 1.00 0.00 C ATOM 567 CG2 ILE A 41 -11.279 -4.143 -1.830 1.00 0.00 C ATOM 568 CD1 ILE A 41 -9.923 -6.016 -3.901 1.00 0.00 C ATOM 0 H ILE A 41 -7.715 -5.843 -1.308 1.00 0.00 H new ATOM 0 HA ILE A 41 -8.860 -3.871 -2.999 1.00 0.00 H new ATOM 0 HB ILE A 41 -9.967 -5.224 -0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -9.201 -6.910 -2.077 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -10.948 -6.818 -2.182 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -12.150 -4.750 -1.583 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -11.258 -3.261 -1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -11.337 -3.833 -2.873 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -9.941 -6.965 -4.437 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -10.764 -5.402 -4.223 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -8.990 -5.495 -4.116 1.00 0.00 H new ATOM 579 N ALA A 42 -9.559 -1.923 -1.456 1.00 0.00 N ATOM 580 CA ALA A 42 -9.575 -0.636 -0.784 1.00 0.00 C ATOM 581 C ALA A 42 -9.594 -0.857 0.731 1.00 0.00 C ATOM 582 O ALA A 42 -10.378 -0.231 1.443 1.00 0.00 O ATOM 583 CB ALA A 42 -10.776 0.179 -1.268 1.00 0.00 C ATOM 0 H ALA A 42 -10.291 -2.048 -2.155 1.00 0.00 H new ATOM 0 HA ALA A 42 -8.677 -0.067 -1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.787 1.145 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -10.701 0.333 -2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.696 -0.360 -1.042 1.00 0.00 H new TER 589 ALA A 42