USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 16 TYR OH : rot 15:sc= 1.06 USER MOD Set 1.2: A 21 GLN : amide:sc= 0.993 K(o=2.1,f=-0.28!) USER MOD Single : A 1 ASP N :NH3+ -174:sc= 0 (180deg=-0.0629) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -152:sc= 0.195 (180deg=0.0189) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.816 USER MOD Single : A 17 TYR OH : rot -164:sc= 0.0458 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.873 X(o=-0.87,f=-1.1) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00622) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.589 12.740 -3.764 1.00 0.00 N ATOM 2 CA ASP A 1 -11.799 12.589 -5.228 1.00 0.00 C ATOM 3 C ASP A 1 -10.556 12.024 -5.907 1.00 0.00 C ATOM 4 O ASP A 1 -10.651 11.154 -6.775 1.00 0.00 O ATOM 5 CB ASP A 1 -12.144 13.960 -5.813 1.00 0.00 C ATOM 6 CG ASP A 1 -13.502 14.457 -5.359 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.582 15.051 -4.264 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.487 14.249 -6.099 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.481 13.029 -3.313 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.276 11.833 -3.363 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.863 13.464 -3.590 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.615 11.888 -5.404 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.380 14.680 -5.519 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.126 13.902 -6.901 1.00 0.00 H new ATOM 15 N ARG A 2 -9.391 12.523 -5.509 1.00 0.00 N ATOM 16 CA ARG A 2 -8.128 12.068 -6.079 1.00 0.00 C ATOM 17 C ARG A 2 -7.094 11.823 -4.983 1.00 0.00 C ATOM 18 O ARG A 2 -5.967 12.313 -5.054 1.00 0.00 O ATOM 19 CB ARG A 2 -7.599 13.097 -7.082 1.00 0.00 C ATOM 20 CG ARG A 2 -8.286 13.031 -8.436 1.00 0.00 C ATOM 21 CD ARG A 2 -7.824 14.151 -9.358 1.00 0.00 C ATOM 22 NE ARG A 2 -6.380 14.367 -9.284 1.00 0.00 N ATOM 23 CZ ARG A 2 -5.795 15.224 -8.449 1.00 0.00 C ATOM 24 NH1 ARG A 2 -6.522 15.943 -7.602 1.00 0.00 N ATOM 25 NH2 ARG A 2 -4.477 15.360 -8.459 1.00 0.00 N ATOM 0 H ARG A 2 -9.295 13.243 -4.793 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.307 11.126 -6.598 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.727 14.097 -6.667 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.529 12.943 -7.218 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.079 12.068 -8.902 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.366 13.094 -8.300 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.102 13.912 -10.385 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.342 15.073 -9.094 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.783 13.828 -9.911 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.537 15.841 -7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.066 16.597 -6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.912 14.809 -9.105 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.027 16.016 -7.820 1.00 0.00 H new ATOM 39 N ASP A 3 -7.489 11.059 -3.970 1.00 0.00 N ATOM 40 CA ASP A 3 -6.601 10.746 -2.856 1.00 0.00 C ATOM 41 C ASP A 3 -5.350 10.023 -3.343 1.00 0.00 C ATOM 42 O ASP A 3 -4.247 10.571 -3.302 1.00 0.00 O ATOM 43 CB ASP A 3 -7.332 9.885 -1.823 1.00 0.00 C ATOM 44 CG ASP A 3 -6.487 9.616 -0.593 1.00 0.00 C ATOM 45 OD1 ASP A 3 -5.469 8.904 -0.718 1.00 0.00 O ATOM 46 OD2 ASP A 3 -6.844 10.116 0.493 1.00 0.00 O ATOM 0 H ASP A 3 -8.418 10.645 -3.897 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.298 11.684 -2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.254 10.384 -1.525 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.616 8.937 -2.280 1.00 0.00 H new ATOM 51 N SER A 4 -5.526 8.788 -3.801 1.00 0.00 N ATOM 52 CA SER A 4 -4.411 7.988 -4.294 1.00 0.00 C ATOM 53 C SER A 4 -3.390 7.737 -3.188 1.00 0.00 C ATOM 54 O SER A 4 -2.607 8.621 -2.840 1.00 0.00 O ATOM 55 CB SER A 4 -3.736 8.688 -5.476 1.00 0.00 C ATOM 56 OG SER A 4 -3.328 7.753 -6.459 1.00 0.00 O ATOM 0 H SER A 4 -6.431 8.319 -3.841 1.00 0.00 H new ATOM 0 HA SER A 4 -4.805 7.027 -4.626 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.425 9.407 -5.918 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.871 9.250 -5.124 1.00 0.00 H new ATOM 0 HG SER A 4 -2.901 8.226 -7.204 1.00 0.00 H new ATOM 62 N CYS A 5 -3.406 6.527 -2.640 1.00 0.00 N ATOM 63 CA CYS A 5 -2.481 6.158 -1.574 1.00 0.00 C ATOM 64 C CYS A 5 -1.070 5.933 -2.116 1.00 0.00 C ATOM 65 O CYS A 5 -0.106 5.884 -1.351 1.00 0.00 O ATOM 66 CB CYS A 5 -2.971 4.898 -0.859 1.00 0.00 C ATOM 67 SG CYS A 5 -2.513 4.817 0.903 1.00 0.00 S ATOM 0 H CYS A 5 -4.049 5.785 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.445 6.984 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.056 4.844 -0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.567 4.023 -1.369 1.00 0.00 H new ATOM 72 N VAL A 6 -0.954 5.797 -3.434 1.00 0.00 N ATOM 73 CA VAL A 6 0.341 5.576 -4.072 1.00 0.00 C ATOM 74 C VAL A 6 1.368 6.611 -3.621 1.00 0.00 C ATOM 75 O VAL A 6 2.560 6.318 -3.531 1.00 0.00 O ATOM 76 CB VAL A 6 0.228 5.619 -5.603 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.531 5.174 -6.249 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.938 4.764 -6.082 1.00 0.00 C ATOM 0 H VAL A 6 -1.741 5.836 -4.082 1.00 0.00 H new ATOM 0 HA VAL A 6 0.673 4.584 -3.766 1.00 0.00 H new ATOM 0 HB VAL A 6 0.036 6.649 -5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.431 5.211 -7.334 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.337 5.837 -5.936 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.760 4.154 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.000 4.809 -7.169 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.784 3.731 -5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.866 5.139 -5.650 1.00 0.00 H new ATOM 88 N ASP A 7 0.897 7.822 -3.341 1.00 0.00 N ATOM 89 CA ASP A 7 1.774 8.900 -2.900 1.00 0.00 C ATOM 90 C ASP A 7 1.406 9.359 -1.493 1.00 0.00 C ATOM 91 O ASP A 7 1.567 10.529 -1.148 1.00 0.00 O ATOM 92 CB ASP A 7 1.694 10.078 -3.871 1.00 0.00 C ATOM 93 CG ASP A 7 3.013 10.818 -3.992 1.00 0.00 C ATOM 94 OD1 ASP A 7 3.619 11.126 -2.945 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.437 11.089 -5.135 1.00 0.00 O ATOM 0 H ASP A 7 -0.087 8.081 -3.412 1.00 0.00 H new ATOM 0 HA ASP A 7 2.796 8.521 -2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.392 9.716 -4.854 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.922 10.770 -3.536 1.00 0.00 H new ATOM 100 N LYS A 8 0.907 8.429 -0.684 1.00 0.00 N ATOM 101 CA LYS A 8 0.514 8.738 0.686 1.00 0.00 C ATOM 102 C LYS A 8 1.122 7.741 1.667 1.00 0.00 C ATOM 103 O LYS A 8 1.749 8.129 2.653 1.00 0.00 O ATOM 104 CB LYS A 8 -1.010 8.727 0.812 1.00 0.00 C ATOM 105 CG LYS A 8 -1.537 9.643 1.903 1.00 0.00 C ATOM 106 CD LYS A 8 -1.864 11.024 1.361 1.00 0.00 C ATOM 107 CE LYS A 8 -3.236 11.054 0.704 1.00 0.00 C ATOM 108 NZ LYS A 8 -4.273 11.621 1.609 1.00 0.00 N ATOM 0 H LYS A 8 0.765 7.456 -0.954 1.00 0.00 H new ATOM 0 HA LYS A 8 0.888 9.732 0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.447 9.023 -0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.342 7.708 1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.430 9.205 2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.795 9.729 2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.832 11.751 2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.106 11.321 0.636 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.188 11.647 -0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.521 10.043 0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.201 11.218 1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.038 11.388 2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.305 12.654 1.496 1.00 0.00 H new ATOM 122 N SER A 9 0.930 6.455 1.393 1.00 0.00 N ATOM 123 CA SER A 9 1.455 5.403 2.254 1.00 0.00 C ATOM 124 C SER A 9 2.675 4.735 1.626 1.00 0.00 C ATOM 125 O SER A 9 2.630 4.291 0.478 1.00 0.00 O ATOM 126 CB SER A 9 0.374 4.356 2.530 1.00 0.00 C ATOM 127 OG SER A 9 0.734 3.527 3.621 1.00 0.00 O ATOM 0 H SER A 9 0.414 6.117 0.581 1.00 0.00 H new ATOM 0 HA SER A 9 1.761 5.861 3.195 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.572 4.853 2.744 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.219 3.745 1.641 1.00 0.00 H new ATOM 0 HG SER A 9 0.026 2.868 3.778 1.00 0.00 H new ATOM 133 N ARG A 10 3.762 4.669 2.387 1.00 0.00 N ATOM 134 CA ARG A 10 4.994 4.058 1.917 1.00 0.00 C ATOM 135 C ARG A 10 4.775 2.598 1.530 1.00 0.00 C ATOM 136 O ARG A 10 3.640 2.151 1.362 1.00 0.00 O ATOM 137 CB ARG A 10 6.054 4.156 3.010 1.00 0.00 C ATOM 138 CG ARG A 10 7.447 4.443 2.487 1.00 0.00 C ATOM 139 CD ARG A 10 7.732 5.934 2.422 1.00 0.00 C ATOM 140 NE ARG A 10 8.994 6.274 3.077 1.00 0.00 N ATOM 141 CZ ARG A 10 9.840 7.206 2.637 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.557 7.917 1.552 1.00 0.00 N ATOM 143 NH2 ARG A 10 10.970 7.433 3.291 1.00 0.00 N ATOM 0 H ARG A 10 3.812 5.035 3.338 1.00 0.00 H new ATOM 0 HA ARG A 10 5.329 4.592 1.028 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.770 4.942 3.710 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.072 3.221 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.183 3.961 3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.558 4.008 1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.766 6.253 1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.917 6.481 2.896 1.00 0.00 H new ATOM 0 HE ARG A 10 9.243 5.765 3.925 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.686 7.752 1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.211 8.628 1.223 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.191 6.895 4.129 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.619 8.145 2.956 1.00 0.00 H new ATOM 157 N CYS A 11 5.872 1.860 1.392 1.00 0.00 N ATOM 158 CA CYS A 11 5.815 0.451 1.028 1.00 0.00 C ATOM 159 C CYS A 11 7.208 -0.168 1.074 1.00 0.00 C ATOM 160 O CYS A 11 8.202 0.533 1.262 1.00 0.00 O ATOM 161 CB CYS A 11 5.216 0.285 -0.372 1.00 0.00 C ATOM 162 SG CYS A 11 4.367 -1.301 -0.634 1.00 0.00 S ATOM 0 H CYS A 11 6.817 2.219 1.528 1.00 0.00 H new ATOM 0 HA CYS A 11 5.178 -0.063 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.511 1.096 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.012 0.385 -1.110 1.00 0.00 H new ATOM 167 N ALA A 12 7.276 -1.483 0.896 1.00 0.00 N ATOM 168 CA ALA A 12 8.549 -2.190 0.915 1.00 0.00 C ATOM 169 C ALA A 12 9.155 -2.244 -0.483 1.00 0.00 C ATOM 170 O ALA A 12 8.626 -1.647 -1.421 1.00 0.00 O ATOM 171 CB ALA A 12 8.360 -3.593 1.470 1.00 0.00 C ATOM 0 H ALA A 12 6.464 -2.080 0.737 1.00 0.00 H new ATOM 0 HA ALA A 12 9.238 -1.648 1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.318 -4.113 1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.970 -3.533 2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.657 -4.141 0.843 1.00 0.00 H new ATOM 177 N LYS A 13 10.270 -2.955 -0.619 1.00 0.00 N ATOM 178 CA LYS A 13 10.946 -3.077 -1.905 1.00 0.00 C ATOM 179 C LYS A 13 9.984 -3.560 -2.988 1.00 0.00 C ATOM 180 O LYS A 13 9.981 -3.043 -4.103 1.00 0.00 O ATOM 181 CB LYS A 13 12.135 -4.029 -1.788 1.00 0.00 C ATOM 182 CG LYS A 13 13.260 -3.719 -2.764 1.00 0.00 C ATOM 183 CD LYS A 13 14.624 -3.841 -2.100 1.00 0.00 C ATOM 184 CE LYS A 13 15.564 -4.722 -2.907 1.00 0.00 C ATOM 185 NZ LYS A 13 16.330 -5.659 -2.039 1.00 0.00 N ATOM 0 H LYS A 13 10.724 -3.455 0.145 1.00 0.00 H new ATOM 0 HA LYS A 13 11.310 -2.090 -2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.525 -3.987 -0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.791 -5.050 -1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.205 -4.401 -3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.134 -2.710 -3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.063 -2.850 -1.985 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.506 -4.256 -1.099 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.990 -5.292 -3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.259 -4.095 -3.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.959 -6.242 -2.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.898 -5.116 -1.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.669 -6.275 -1.525 1.00 0.00 H new ATOM 199 N TYR A 14 9.163 -4.550 -2.651 1.00 0.00 N ATOM 200 CA TYR A 14 8.190 -5.096 -3.594 1.00 0.00 C ATOM 201 C TYR A 14 7.526 -6.346 -3.031 1.00 0.00 C ATOM 202 O TYR A 14 8.049 -6.983 -2.115 1.00 0.00 O ATOM 203 CB TYR A 14 8.851 -5.424 -4.937 1.00 0.00 C ATOM 204 CG TYR A 14 10.284 -5.901 -4.826 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.645 -6.879 -3.907 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.275 -5.372 -5.643 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.953 -7.316 -3.807 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.583 -5.803 -5.549 1.00 0.00 C ATOM 209 CZ TYR A 14 12.918 -6.774 -4.629 1.00 0.00 C ATOM 210 OH TYR A 14 14.220 -7.207 -4.532 1.00 0.00 O ATOM 0 H TYR A 14 9.151 -4.991 -1.732 1.00 0.00 H new ATOM 0 HA TYR A 14 7.427 -4.334 -3.754 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.263 -6.191 -5.440 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.824 -4.536 -5.569 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.892 -7.305 -3.261 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.018 -4.610 -6.364 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.217 -8.078 -3.089 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.341 -5.382 -6.193 1.00 0.00 H new ATOM 0 HH TYR A 14 14.774 -6.726 -5.182 1.00 0.00 H new ATOM 220 N GLY A 15 6.372 -6.696 -3.588 1.00 0.00 N ATOM 221 CA GLY A 15 5.659 -7.874 -3.130 1.00 0.00 C ATOM 222 C GLY A 15 4.356 -7.541 -2.433 1.00 0.00 C ATOM 223 O GLY A 15 3.566 -6.736 -2.925 1.00 0.00 O ATOM 0 H GLY A 15 5.918 -6.187 -4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.454 -8.522 -3.982 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.297 -8.436 -2.448 1.00 0.00 H new ATOM 227 N TYR A 16 4.129 -8.173 -1.286 1.00 0.00 N ATOM 228 CA TYR A 16 2.911 -7.952 -0.517 1.00 0.00 C ATOM 229 C TYR A 16 3.153 -6.982 0.636 1.00 0.00 C ATOM 230 O TYR A 16 4.213 -6.996 1.262 1.00 0.00 O ATOM 231 CB TYR A 16 2.385 -9.281 0.024 1.00 0.00 C ATOM 232 CG TYR A 16 0.900 -9.279 0.305 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.372 -8.534 1.351 1.00 0.00 C ATOM 234 CD2 TYR A 16 0.025 -10.026 -0.475 1.00 0.00 C ATOM 235 CE1 TYR A 16 -0.985 -8.531 1.613 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.333 -10.028 -0.221 1.00 0.00 C ATOM 237 CZ TYR A 16 -1.833 -9.280 0.824 1.00 0.00 C ATOM 238 OH TYR A 16 -3.185 -9.280 1.081 1.00 0.00 O ATOM 0 H TYR A 16 4.774 -8.843 -0.868 1.00 0.00 H new ATOM 0 HA TYR A 16 2.168 -7.511 -1.182 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.608 -10.069 -0.695 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.919 -9.526 0.942 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.033 -7.947 1.971 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.413 -10.615 -1.293 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.379 -7.946 2.431 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.000 -10.612 -0.838 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.404 -8.536 1.680 1.00 0.00 H new ATOM 248 N TYR A 17 2.156 -6.149 0.913 1.00 0.00 N ATOM 249 CA TYR A 17 2.244 -5.174 1.994 1.00 0.00 C ATOM 250 C TYR A 17 0.852 -4.836 2.519 1.00 0.00 C ATOM 251 O TYR A 17 0.112 -4.071 1.898 1.00 0.00 O ATOM 252 CB TYR A 17 2.956 -3.904 1.518 1.00 0.00 C ATOM 253 CG TYR A 17 3.546 -3.082 2.643 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.237 -3.688 3.685 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.415 -1.697 2.662 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.778 -2.940 4.714 1.00 0.00 C ATOM 257 CE2 TYR A 17 3.954 -0.944 3.688 1.00 0.00 C ATOM 258 CZ TYR A 17 4.635 -1.569 4.711 1.00 0.00 C ATOM 259 OH TYR A 17 5.172 -0.822 5.733 1.00 0.00 O ATOM 0 H TYR A 17 1.274 -6.130 0.401 1.00 0.00 H new ATOM 0 HA TYR A 17 2.826 -5.612 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.751 -4.181 0.826 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.249 -3.288 0.961 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.353 -4.762 3.691 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.884 -1.202 1.862 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.311 -3.428 5.517 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.842 0.130 3.688 1.00 0.00 H new ATOM 0 HH TYR A 17 4.776 0.075 5.726 1.00 0.00 H new ATOM 269 N GLN A 18 0.497 -5.423 3.659 1.00 0.00 N ATOM 270 CA GLN A 18 -0.811 -5.203 4.269 1.00 0.00 C ATOM 271 C GLN A 18 -1.161 -3.718 4.329 1.00 0.00 C ATOM 272 O GLN A 18 -2.333 -3.348 4.290 1.00 0.00 O ATOM 273 CB GLN A 18 -0.847 -5.802 5.676 1.00 0.00 C ATOM 274 CG GLN A 18 -2.212 -6.340 6.073 1.00 0.00 C ATOM 275 CD GLN A 18 -2.244 -6.851 7.500 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.263 -7.406 7.996 1.00 0.00 O ATOM 277 NE2 GLN A 18 -3.376 -6.666 8.169 1.00 0.00 N ATOM 0 H GLN A 18 1.101 -6.058 4.181 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.553 -5.700 3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.116 -6.608 5.738 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.543 -5.040 6.394 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.957 -5.553 5.956 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.492 -7.147 5.396 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.164 -6.201 7.719 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.457 -6.989 9.133 1.00 0.00 H new ATOM 286 N GLU A 19 -0.141 -2.874 4.424 1.00 0.00 N ATOM 287 CA GLU A 19 -0.354 -1.433 4.490 1.00 0.00 C ATOM 288 C GLU A 19 -0.988 -0.918 3.202 1.00 0.00 C ATOM 289 O GLU A 19 -1.968 -0.171 3.232 1.00 0.00 O ATOM 290 CB GLU A 19 0.973 -0.712 4.747 1.00 0.00 C ATOM 291 CG GLU A 19 0.924 0.249 5.924 1.00 0.00 C ATOM 292 CD GLU A 19 2.282 0.834 6.254 1.00 0.00 C ATOM 293 OE1 GLU A 19 2.942 1.359 5.332 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.688 0.765 7.433 1.00 0.00 O ATOM 0 H GLU A 19 0.837 -3.160 4.457 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.036 -1.227 5.315 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.751 -1.454 4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.258 -0.161 3.850 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.229 1.058 5.699 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.535 -0.272 6.798 1.00 0.00 H new ATOM 301 N CYS A 20 -0.421 -1.322 2.069 1.00 0.00 N ATOM 302 CA CYS A 20 -0.925 -0.902 0.768 1.00 0.00 C ATOM 303 C CYS A 20 -2.316 -1.470 0.507 1.00 0.00 C ATOM 304 O CYS A 20 -3.261 -0.727 0.239 1.00 0.00 O ATOM 305 CB CYS A 20 0.034 -1.347 -0.338 1.00 0.00 C ATOM 306 SG CYS A 20 -0.242 -0.527 -1.943 1.00 0.00 S ATOM 0 H CYS A 20 0.389 -1.941 2.027 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.994 0.186 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.057 -1.154 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.060 -2.425 -0.473 1.00 0.00 H new ATOM 311 N GLN A 21 -2.433 -2.793 0.578 1.00 0.00 N ATOM 312 CA GLN A 21 -3.711 -3.460 0.341 1.00 0.00 C ATOM 313 C GLN A 21 -4.800 -2.910 1.258 1.00 0.00 C ATOM 314 O GLN A 21 -5.972 -2.857 0.883 1.00 0.00 O ATOM 315 CB GLN A 21 -3.573 -4.969 0.536 1.00 0.00 C ATOM 316 CG GLN A 21 -3.273 -5.375 1.963 1.00 0.00 C ATOM 317 CD GLN A 21 -4.326 -6.297 2.547 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.494 -7.430 2.097 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.044 -5.814 3.554 1.00 0.00 N ATOM 0 H GLN A 21 -1.661 -3.423 0.797 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.002 -3.262 -0.691 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.496 -5.453 0.217 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.778 -5.339 -0.112 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.303 -5.871 1.998 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.197 -4.481 2.582 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -4.871 -4.869 3.896 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -5.768 -6.388 3.986 1.00 0.00 H new ATOM 328 N ASP A 22 -4.405 -2.501 2.460 1.00 0.00 N ATOM 329 CA ASP A 22 -5.348 -1.955 3.429 1.00 0.00 C ATOM 330 C ASP A 22 -5.882 -0.607 2.960 1.00 0.00 C ATOM 331 O ASP A 22 -7.083 -0.350 3.023 1.00 0.00 O ATOM 332 CB ASP A 22 -4.681 -1.806 4.797 1.00 0.00 C ATOM 333 CG ASP A 22 -5.636 -1.284 5.853 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.496 -2.065 6.313 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.524 -0.095 6.219 1.00 0.00 O ATOM 0 H ASP A 22 -3.439 -2.537 2.786 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.184 -2.649 3.518 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.287 -2.772 5.113 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.832 -1.128 4.712 1.00 0.00 H new ATOM 340 N CYS A 23 -4.981 0.248 2.487 1.00 0.00 N ATOM 341 CA CYS A 23 -5.359 1.569 2.005 1.00 0.00 C ATOM 342 C CYS A 23 -6.370 1.467 0.870 1.00 0.00 C ATOM 343 O CYS A 23 -7.499 1.947 0.982 1.00 0.00 O ATOM 344 CB CYS A 23 -4.124 2.323 1.532 1.00 0.00 C ATOM 345 SG CYS A 23 -4.193 4.123 1.809 1.00 0.00 S ATOM 0 H CYS A 23 -3.983 0.048 2.428 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.822 2.113 2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.249 1.922 2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.984 2.136 0.467 1.00 0.00 H new ATOM 350 N CYS A 24 -5.957 0.835 -0.224 1.00 0.00 N ATOM 351 CA CYS A 24 -6.822 0.662 -1.388 1.00 0.00 C ATOM 352 C CYS A 24 -8.200 0.147 -0.976 1.00 0.00 C ATOM 353 O CYS A 24 -9.222 0.760 -1.286 1.00 0.00 O ATOM 354 CB CYS A 24 -6.179 -0.308 -2.381 1.00 0.00 C ATOM 355 SG CYS A 24 -6.951 -0.303 -4.031 1.00 0.00 S ATOM 0 H CYS A 24 -5.026 0.433 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.948 1.634 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.123 -0.058 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.229 -1.317 -1.971 1.00 0.00 H new ATOM 360 N LYS A 25 -8.216 -0.979 -0.270 1.00 0.00 N ATOM 361 CA LYS A 25 -9.460 -1.581 0.194 1.00 0.00 C ATOM 362 C LYS A 25 -10.283 -0.580 1.004 1.00 0.00 C ATOM 363 O LYS A 25 -11.513 -0.624 0.996 1.00 0.00 O ATOM 364 CB LYS A 25 -9.145 -2.819 1.038 1.00 0.00 C ATOM 365 CG LYS A 25 -10.353 -3.430 1.733 1.00 0.00 C ATOM 366 CD LYS A 25 -10.006 -3.892 3.139 1.00 0.00 C ATOM 367 CE LYS A 25 -10.927 -3.271 4.177 1.00 0.00 C ATOM 368 NZ LYS A 25 -10.334 -2.046 4.783 1.00 0.00 N ATOM 0 H LYS A 25 -7.377 -1.495 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.051 -1.876 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.689 -3.574 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.404 -2.551 1.792 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.159 -2.697 1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.722 -4.275 1.151 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.076 -4.978 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.973 -3.628 3.364 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.881 -3.021 3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.135 -4.000 4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.992 -1.653 5.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.436 -2.289 5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.159 -1.340 4.039 1.00 0.00 H new ATOM 382 N ASN A 26 -9.596 0.318 1.704 1.00 0.00 N ATOM 383 CA ASN A 26 -10.263 1.326 2.519 1.00 0.00 C ATOM 384 C ASN A 26 -10.852 2.434 1.652 1.00 0.00 C ATOM 385 O ASN A 26 -11.787 3.123 2.058 1.00 0.00 O ATOM 386 CB ASN A 26 -9.280 1.925 3.524 1.00 0.00 C ATOM 387 CG ASN A 26 -9.837 1.952 4.935 1.00 0.00 C ATOM 388 OD1 ASN A 26 -10.757 2.712 5.237 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.281 1.120 5.808 1.00 0.00 N ATOM 0 H ASN A 26 -8.577 0.368 1.723 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.078 0.839 3.055 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.356 1.347 3.512 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.025 2.940 3.218 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.615 1.094 6.772 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.520 0.507 5.515 1.00 0.00 H new ATOM 396 N ALA A 27 -10.298 2.603 0.457 1.00 0.00 N ATOM 397 CA ALA A 27 -10.771 3.631 -0.461 1.00 0.00 C ATOM 398 C ALA A 27 -12.059 3.195 -1.149 1.00 0.00 C ATOM 399 O ALA A 27 -13.024 3.955 -1.225 1.00 0.00 O ATOM 400 CB ALA A 27 -9.700 3.952 -1.492 1.00 0.00 C ATOM 0 H ALA A 27 -9.523 2.043 0.102 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.983 4.532 0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.068 4.721 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.804 4.312 -0.986 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.460 3.053 -2.059 1.00 0.00 H new ATOM 406 N GLY A 28 -12.063 1.966 -1.646 1.00 0.00 N ATOM 407 CA GLY A 28 -13.231 1.440 -2.322 1.00 0.00 C ATOM 408 C GLY A 28 -12.885 0.319 -3.280 1.00 0.00 C ATOM 409 O GLY A 28 -13.464 0.218 -4.362 1.00 0.00 O ATOM 0 H GLY A 28 -11.274 1.322 -1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.943 1.075 -1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.724 2.244 -2.869 1.00 0.00 H new ATOM 413 N HIS A 29 -11.937 -0.524 -2.885 1.00 0.00 N ATOM 414 CA HIS A 29 -11.515 -1.639 -3.719 1.00 0.00 C ATOM 415 C HIS A 29 -11.265 -2.889 -2.869 1.00 0.00 C ATOM 416 O HIS A 29 -11.890 -3.067 -1.824 1.00 0.00 O ATOM 417 CB HIS A 29 -10.261 -1.251 -4.506 1.00 0.00 C ATOM 418 CG HIS A 29 -10.412 0.032 -5.264 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.363 0.217 -6.246 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.730 1.199 -5.180 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.259 1.441 -6.733 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.276 2.057 -6.103 1.00 0.00 N ATOM 0 H HIS A 29 -11.448 -0.455 -1.993 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.312 -1.874 -4.425 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.421 -1.161 -3.817 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.016 -2.051 -5.204 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.910 1.415 -4.512 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.873 1.865 -7.513 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.971 3.015 -6.274 1.00 0.00 H new ATOM 431 N ASN A 30 -10.358 -3.754 -3.320 1.00 0.00 N ATOM 432 CA ASN A 30 -10.047 -4.980 -2.594 1.00 0.00 C ATOM 433 C ASN A 30 -8.648 -4.920 -1.993 1.00 0.00 C ATOM 434 O ASN A 30 -8.427 -5.364 -0.866 1.00 0.00 O ATOM 435 CB ASN A 30 -10.163 -6.191 -3.523 1.00 0.00 C ATOM 436 CG ASN A 30 -11.449 -6.182 -4.326 1.00 0.00 C ATOM 437 OD1 ASN A 30 -11.427 -6.261 -5.554 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.578 -6.085 -3.634 1.00 0.00 N ATOM 0 H ASN A 30 -9.828 -3.627 -4.182 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.767 -5.082 -1.782 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.312 -6.206 -4.204 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.113 -7.105 -2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.475 -6.074 -4.120 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.549 -6.022 -2.616 1.00 0.00 H new ATOM 445 N GLY A 31 -7.703 -4.372 -2.751 1.00 0.00 N ATOM 446 CA GLY A 31 -6.339 -4.269 -2.270 1.00 0.00 C ATOM 447 C GLY A 31 -5.392 -3.737 -3.325 1.00 0.00 C ATOM 448 O GLY A 31 -5.794 -2.970 -4.200 1.00 0.00 O ATOM 0 H GLY A 31 -7.858 -3.999 -3.687 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.313 -3.614 -1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.998 -5.251 -1.941 1.00 0.00 H new ATOM 452 N GLY A 32 -4.133 -4.147 -3.240 1.00 0.00 N ATOM 453 CA GLY A 32 -3.141 -3.699 -4.199 1.00 0.00 C ATOM 454 C GLY A 32 -1.848 -4.486 -4.108 1.00 0.00 C ATOM 455 O GLY A 32 -1.812 -5.566 -3.517 1.00 0.00 O ATOM 0 H GLY A 32 -3.781 -4.782 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.547 -3.789 -5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.932 -2.642 -4.033 1.00 0.00 H new ATOM 459 N THR A 33 -0.786 -3.945 -4.694 1.00 0.00 N ATOM 460 CA THR A 33 0.515 -4.603 -4.677 1.00 0.00 C ATOM 461 C THR A 33 1.636 -3.593 -4.455 1.00 0.00 C ATOM 462 O THR A 33 1.455 -2.393 -4.665 1.00 0.00 O ATOM 463 CB THR A 33 0.745 -5.356 -5.988 1.00 0.00 C ATOM 464 OG1 THR A 33 2.097 -5.763 -6.102 1.00 0.00 O ATOM 465 CG2 THR A 33 0.408 -4.537 -7.215 1.00 0.00 C ATOM 0 H THR A 33 -0.800 -3.052 -5.187 1.00 0.00 H new ATOM 0 HA THR A 33 0.523 -5.313 -3.850 1.00 0.00 H new ATOM 0 HB THR A 33 0.076 -6.215 -5.949 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.224 -6.244 -6.946 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.594 -5.130 -8.111 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.643 -4.248 -7.182 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.030 -3.642 -7.237 1.00 0.00 H new ATOM 473 N CYS A 34 2.796 -4.087 -4.033 1.00 0.00 N ATOM 474 CA CYS A 34 3.948 -3.229 -3.784 1.00 0.00 C ATOM 475 C CYS A 34 4.919 -3.274 -4.960 1.00 0.00 C ATOM 476 O CYS A 34 5.305 -4.349 -5.419 1.00 0.00 O ATOM 477 CB CYS A 34 4.661 -3.655 -2.502 1.00 0.00 C ATOM 478 SG CYS A 34 5.685 -2.350 -1.759 1.00 0.00 S ATOM 0 H CYS A 34 2.963 -5.078 -3.856 1.00 0.00 H new ATOM 0 HA CYS A 34 3.591 -2.206 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.917 -3.977 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.291 -4.518 -2.718 1.00 0.00 H new ATOM 483 N MET A 35 5.303 -2.096 -5.445 1.00 0.00 N ATOM 484 CA MET A 35 6.221 -1.995 -6.573 1.00 0.00 C ATOM 485 C MET A 35 7.308 -0.955 -6.315 1.00 0.00 C ATOM 486 O MET A 35 7.115 0.232 -6.569 1.00 0.00 O ATOM 487 CB MET A 35 5.448 -1.629 -7.841 1.00 0.00 C ATOM 488 CG MET A 35 4.918 -2.835 -8.599 1.00 0.00 C ATOM 489 SD MET A 35 4.162 -2.389 -10.174 1.00 0.00 S ATOM 490 CE MET A 35 2.804 -3.554 -10.240 1.00 0.00 C ATOM 0 H MET A 35 4.992 -1.198 -5.073 1.00 0.00 H new ATOM 0 HA MET A 35 6.703 -2.964 -6.702 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.612 -0.982 -7.573 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.098 -1.053 -8.500 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.735 -3.534 -8.778 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.184 -3.353 -7.982 1.00 0.00 H new ATOM 0 HE1 MET A 35 2.240 -3.403 -11.160 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.196 -4.571 -10.217 1.00 0.00 H new ATOM 0 HE3 MET A 35 2.149 -3.398 -9.383 1.00 0.00 H new ATOM 500 N PHE A 36 8.455 -1.408 -5.821 1.00 0.00 N ATOM 501 CA PHE A 36 9.576 -0.518 -5.541 1.00 0.00 C ATOM 502 C PHE A 36 9.133 0.697 -4.725 1.00 0.00 C ATOM 503 O PHE A 36 9.237 1.837 -5.177 1.00 0.00 O ATOM 504 CB PHE A 36 10.223 -0.073 -6.855 1.00 0.00 C ATOM 505 CG PHE A 36 11.328 0.928 -6.683 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.538 0.545 -6.136 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.158 2.248 -7.068 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.562 1.456 -5.973 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.178 3.166 -6.909 1.00 0.00 C ATOM 510 CZ PHE A 36 13.382 2.771 -6.360 1.00 0.00 C ATOM 0 H PHE A 36 8.633 -2.389 -5.606 1.00 0.00 H new ATOM 0 HA PHE A 36 10.308 -1.065 -4.946 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.617 -0.950 -7.369 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.455 0.356 -7.499 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.684 -0.481 -5.832 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.218 2.563 -7.497 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.502 1.142 -5.544 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.034 4.192 -7.214 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.180 3.487 -6.233 1.00 0.00 H new ATOM 520 N PHE A 37 8.651 0.441 -3.514 1.00 0.00 N ATOM 521 CA PHE A 37 8.203 1.505 -2.621 1.00 0.00 C ATOM 522 C PHE A 37 7.001 2.260 -3.189 1.00 0.00 C ATOM 523 O PHE A 37 6.676 3.354 -2.729 1.00 0.00 O ATOM 524 CB PHE A 37 9.357 2.474 -2.344 1.00 0.00 C ATOM 525 CG PHE A 37 10.657 1.780 -2.038 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.674 0.616 -1.285 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.858 2.288 -2.506 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.863 -0.027 -1.004 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.052 1.648 -2.227 1.00 0.00 C ATOM 530 CZ PHE A 37 13.054 0.489 -1.476 1.00 0.00 C ATOM 0 H PHE A 37 8.560 -0.498 -3.126 1.00 0.00 H new ATOM 0 HA PHE A 37 7.884 1.043 -1.687 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.494 3.122 -3.210 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.090 3.116 -1.505 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.746 0.207 -0.914 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.862 3.193 -3.095 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.862 -0.933 -0.416 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.982 2.054 -2.596 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.985 -0.013 -1.258 1.00 0.00 H new ATOM 540 N LYS A 38 6.330 1.665 -4.173 1.00 0.00 N ATOM 541 CA LYS A 38 5.154 2.287 -4.774 1.00 0.00 C ATOM 542 C LYS A 38 3.899 1.497 -4.416 1.00 0.00 C ATOM 543 O LYS A 38 3.803 0.303 -4.699 1.00 0.00 O ATOM 544 CB LYS A 38 5.299 2.378 -6.295 1.00 0.00 C ATOM 545 CG LYS A 38 6.559 3.101 -6.744 1.00 0.00 C ATOM 546 CD LYS A 38 6.409 3.659 -8.151 1.00 0.00 C ATOM 547 CE LYS A 38 6.071 5.141 -8.128 1.00 0.00 C ATOM 548 NZ LYS A 38 4.613 5.383 -8.314 1.00 0.00 N ATOM 0 H LYS A 38 6.579 0.758 -4.569 1.00 0.00 H new ATOM 0 HA LYS A 38 5.065 3.298 -4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.300 1.371 -6.712 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.430 2.892 -6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.781 3.913 -6.051 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.405 2.414 -6.712 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.334 3.504 -8.706 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.626 3.114 -8.678 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.392 5.572 -7.179 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.627 5.652 -8.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.425 6.406 -8.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.311 4.995 -9.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.084 4.917 -7.550 1.00 0.00 H new ATOM 562 N CYS A 39 2.946 2.166 -3.781 1.00 0.00 N ATOM 563 CA CYS A 39 1.704 1.522 -3.371 1.00 0.00 C ATOM 564 C CYS A 39 0.643 1.618 -4.462 1.00 0.00 C ATOM 565 O CYS A 39 -0.018 2.646 -4.613 1.00 0.00 O ATOM 566 CB CYS A 39 1.183 2.154 -2.078 1.00 0.00 C ATOM 567 SG CYS A 39 -0.383 1.442 -1.473 1.00 0.00 S ATOM 0 H CYS A 39 3.009 3.155 -3.538 1.00 0.00 H new ATOM 0 HA CYS A 39 1.916 0.467 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.942 2.045 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.044 3.223 -2.240 1.00 0.00 H new ATOM 572 N LYS A 40 0.476 0.534 -5.212 1.00 0.00 N ATOM 573 CA LYS A 40 -0.513 0.489 -6.280 1.00 0.00 C ATOM 574 C LYS A 40 -1.694 -0.381 -5.869 1.00 0.00 C ATOM 575 O LYS A 40 -1.593 -1.171 -4.931 1.00 0.00 O ATOM 576 CB LYS A 40 0.113 -0.051 -7.567 1.00 0.00 C ATOM 577 CG LYS A 40 -0.522 0.502 -8.832 1.00 0.00 C ATOM 578 CD LYS A 40 0.443 0.461 -10.004 1.00 0.00 C ATOM 579 CE LYS A 40 -0.089 1.250 -11.190 1.00 0.00 C ATOM 580 NZ LYS A 40 -1.333 0.649 -11.744 1.00 0.00 N ATOM 0 H LYS A 40 1.014 -0.325 -5.099 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.868 1.503 -6.464 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.177 0.187 -7.571 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.029 -1.138 -7.574 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.415 -0.075 -9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.843 1.529 -8.660 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.407 0.868 -9.698 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.613 -0.574 -10.301 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.288 2.277 -10.883 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.672 1.292 -11.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.635 1.186 -12.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.151 -0.339 -12.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.083 0.679 -11.024 1.00 0.00 H new ATOM 594 N CYS A 41 -2.814 -0.230 -6.566 1.00 0.00 N ATOM 595 CA CYS A 41 -4.007 -1.000 -6.264 1.00 0.00 C ATOM 596 C CYS A 41 -4.065 -2.273 -7.097 1.00 0.00 C ATOM 597 O CYS A 41 -3.121 -2.605 -7.814 1.00 0.00 O ATOM 598 CB CYS A 41 -5.247 -0.152 -6.529 1.00 0.00 C ATOM 599 SG CYS A 41 -5.744 0.901 -5.129 1.00 0.00 S ATOM 0 H CYS A 41 -2.918 0.421 -7.345 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.974 -1.283 -5.212 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.062 0.481 -7.397 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.076 -0.811 -6.786 1.00 0.00 H new ATOM 604 N ALA A 42 -5.183 -2.981 -6.997 1.00 0.00 N ATOM 605 CA ALA A 42 -5.374 -4.220 -7.739 1.00 0.00 C ATOM 606 C ALA A 42 -6.813 -4.349 -8.229 1.00 0.00 C ATOM 607 O ALA A 42 -7.584 -3.383 -8.053 1.00 0.00 O ATOM 608 CB ALA A 42 -5.001 -5.416 -6.875 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.155 -5.413 -8.786 1.00 0.00 O ATOM 0 H ALA A 42 -5.973 -2.717 -6.408 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.720 -4.197 -8.611 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.149 -6.335 -7.442 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.955 -5.338 -6.577 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.631 -5.433 -5.986 1.00 0.00 H new TER 615 ALA A 42