USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 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 1 ASP N :NH3+ 130:sc= 0.0117 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 1.26 (180deg=1.2) USER MOD Single : A 17 LYS NZ :NH3+ 150:sc= -0.114 (180deg=-1.25) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 155:sc= 1.28 (180deg=1.13) USER MOD Single : A 24 LYS NZ :NH3+ 141:sc= -0.239 (180deg=-1.79!) USER MOD Single : A 25 MET CE :methyl -172:sc= 0 (180deg=-0.189) USER MOD Single : A 26 LYS NZ :NH3+ 152:sc= 1.16 (180deg=0.777) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 86:sc= 0.821 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0123 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 8.323 -12.290 2.118 1.00 0.00 N ATOM 2 CA ASP A 1 8.438 -11.502 0.895 1.00 0.00 C ATOM 3 C ASP A 1 7.549 -10.288 0.988 1.00 0.00 C ATOM 4 O ASP A 1 6.401 -10.389 1.420 1.00 0.00 O ATOM 5 CB ASP A 1 8.070 -12.332 -0.334 1.00 0.00 C ATOM 6 CG ASP A 1 8.122 -11.529 -1.615 1.00 0.00 C ATOM 7 OD1 ASP A 1 9.230 -11.272 -2.126 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.053 -11.158 -2.141 1.00 0.00 O ATOM 0 H1 ASP A 1 8.143 -13.285 1.874 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.208 -12.221 2.660 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.536 -11.927 2.692 1.00 0.00 H new ATOM 0 HA ASP A 1 9.475 -11.185 0.786 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.751 -13.179 -0.413 1.00 0.00 H new ATOM 0 HB3 ASP A 1 7.067 -12.740 -0.206 1.00 0.00 H new ATOM 15 N CYS A 2 8.069 -9.162 0.602 1.00 0.00 N ATOM 16 CA CYS A 2 7.370 -7.917 0.670 1.00 0.00 C ATOM 17 C CYS A 2 7.150 -7.343 -0.695 1.00 0.00 C ATOM 18 O CYS A 2 7.750 -7.787 -1.684 1.00 0.00 O ATOM 19 CB CYS A 2 8.180 -6.958 1.494 1.00 0.00 C ATOM 20 SG CYS A 2 9.939 -6.896 1.025 1.00 0.00 S ATOM 0 H CYS A 2 9.013 -9.083 0.223 1.00 0.00 H new ATOM 0 HA CYS A 2 6.394 -8.084 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.752 -5.960 1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.103 -7.240 2.544 1.00 0.00 H new ATOM 25 N ARG A 3 6.298 -6.376 -0.749 1.00 0.00 N ATOM 26 CA ARG A 3 6.019 -5.672 -1.958 1.00 0.00 C ATOM 27 C ARG A 3 7.075 -4.636 -2.155 1.00 0.00 C ATOM 28 O ARG A 3 7.351 -3.826 -1.242 1.00 0.00 O ATOM 29 CB ARG A 3 4.647 -5.004 -1.903 1.00 0.00 C ATOM 30 CG ARG A 3 3.474 -5.957 -1.890 1.00 0.00 C ATOM 31 CD ARG A 3 3.382 -6.723 -3.191 1.00 0.00 C ATOM 32 NE ARG A 3 2.182 -7.553 -3.251 1.00 0.00 N ATOM 33 CZ ARG A 3 1.706 -8.121 -4.360 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.340 -7.967 -5.517 1.00 0.00 N ATOM 35 NH2 ARG A 3 0.593 -8.842 -4.310 1.00 0.00 N ATOM 0 H ARG A 3 5.767 -6.046 0.057 1.00 0.00 H new ATOM 0 HA ARG A 3 6.014 -6.378 -2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.599 -4.380 -1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.548 -4.341 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.578 -6.655 -1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.551 -5.401 -1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.381 -6.022 -4.026 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.265 -7.352 -3.305 1.00 0.00 H new ATOM 0 HE ARG A 3 1.671 -7.710 -2.382 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.195 -7.412 -5.560 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.972 -8.403 -6.362 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.102 -8.961 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.228 -9.277 -5.158 1.00 0.00 H new ATOM 49 N TYR A 4 7.688 -4.672 -3.290 1.00 0.00 N ATOM 50 CA TYR A 4 8.668 -3.752 -3.630 1.00 0.00 C ATOM 51 C TYR A 4 8.024 -2.543 -4.285 1.00 0.00 C ATOM 52 O TYR A 4 6.801 -2.362 -4.195 1.00 0.00 O ATOM 53 CB TYR A 4 9.700 -4.407 -4.511 1.00 0.00 C ATOM 54 CG TYR A 4 10.553 -5.431 -3.799 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.568 -5.033 -2.930 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.361 -6.788 -3.999 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.352 -5.954 -2.287 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.149 -7.717 -3.351 1.00 0.00 C ATOM 59 CZ TYR A 4 12.141 -7.292 -2.496 1.00 0.00 C ATOM 60 OH TYR A 4 12.918 -8.216 -1.833 1.00 0.00 O ATOM 0 H TYR A 4 7.501 -5.368 -4.011 1.00 0.00 H new ATOM 0 HA TYR A 4 9.185 -3.402 -2.737 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.195 -4.888 -5.349 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.348 -3.637 -4.929 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.739 -3.980 -2.761 1.00 0.00 H new ATOM 0 HD2 TYR A 4 9.585 -7.123 -4.671 1.00 0.00 H new ATOM 0 HE1 TYR A 4 13.134 -5.627 -1.618 1.00 0.00 H new ATOM 0 HE2 TYR A 4 10.988 -8.773 -3.514 1.00 0.00 H new ATOM 0 HH TYR A 4 12.641 -9.120 -2.090 1.00 0.00 H new ATOM 70 N MET A 5 8.811 -1.724 -4.935 1.00 0.00 N ATOM 71 CA MET A 5 8.319 -0.482 -5.469 1.00 0.00 C ATOM 72 C MET A 5 7.276 -0.744 -6.539 1.00 0.00 C ATOM 73 O MET A 5 7.443 -1.625 -7.378 1.00 0.00 O ATOM 74 CB MET A 5 9.461 0.368 -6.018 1.00 0.00 C ATOM 75 CG MET A 5 9.123 1.831 -6.147 1.00 0.00 C ATOM 76 SD MET A 5 10.503 2.798 -6.757 1.00 0.00 S ATOM 77 CE MET A 5 9.850 4.449 -6.547 1.00 0.00 C ATOM 0 H MET A 5 9.801 -1.898 -5.107 1.00 0.00 H new ATOM 0 HA MET A 5 7.849 0.077 -4.660 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.327 0.261 -5.365 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.750 -0.016 -6.996 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.275 1.947 -6.822 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.813 2.217 -5.176 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.589 5.178 -6.881 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.940 4.558 -7.137 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.623 4.619 -5.495 1.00 0.00 H new ATOM 87 N PHE A 6 6.182 -0.003 -6.440 1.00 0.00 N ATOM 88 CA PHE A 6 5.022 -0.069 -7.334 1.00 0.00 C ATOM 89 C PHE A 6 4.120 -1.257 -7.003 1.00 0.00 C ATOM 90 O PHE A 6 3.055 -1.431 -7.612 1.00 0.00 O ATOM 91 CB PHE A 6 5.401 -0.023 -8.833 1.00 0.00 C ATOM 92 CG PHE A 6 6.201 1.195 -9.207 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.587 2.417 -9.392 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.574 1.110 -9.359 1.00 0.00 C ATOM 95 CE1 PHE A 6 6.327 3.536 -9.721 1.00 0.00 C ATOM 96 CE2 PHE A 6 8.320 2.216 -9.685 1.00 0.00 C ATOM 97 CZ PHE A 6 7.699 3.436 -9.866 1.00 0.00 C ATOM 0 H PHE A 6 6.068 0.693 -5.703 1.00 0.00 H new ATOM 0 HA PHE A 6 4.446 0.838 -7.150 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.973 -0.916 -9.084 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.491 -0.049 -9.432 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.516 2.499 -9.278 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.066 0.159 -9.219 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.835 4.487 -9.865 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.391 2.132 -9.800 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.282 4.309 -10.120 1.00 0.00 H new ATOM 107 N GLY A 7 4.527 -2.044 -6.016 1.00 0.00 N ATOM 108 CA GLY A 7 3.724 -3.149 -5.562 1.00 0.00 C ATOM 109 C GLY A 7 2.570 -2.648 -4.736 1.00 0.00 C ATOM 110 O GLY A 7 2.710 -1.649 -4.033 1.00 0.00 O ATOM 0 H GLY A 7 5.411 -1.930 -5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.351 -3.712 -6.417 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.334 -3.833 -4.971 1.00 0.00 H new ATOM 114 N ASP A 8 1.443 -3.313 -4.841 1.00 0.00 N ATOM 115 CA ASP A 8 0.205 -2.916 -4.144 1.00 0.00 C ATOM 116 C ASP A 8 0.326 -3.081 -2.663 1.00 0.00 C ATOM 117 O ASP A 8 0.952 -4.033 -2.181 1.00 0.00 O ATOM 118 CB ASP A 8 -0.952 -3.744 -4.656 1.00 0.00 C ATOM 119 CG ASP A 8 -2.279 -3.496 -3.967 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.577 -4.167 -2.961 1.00 0.00 O ATOM 121 OD2 ASP A 8 -3.065 -2.650 -4.436 1.00 0.00 O ATOM 0 H ASP A 8 1.341 -4.152 -5.412 1.00 0.00 H new ATOM 0 HA ASP A 8 0.028 -1.860 -4.348 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.073 -3.550 -5.722 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.698 -4.799 -4.550 1.00 0.00 H new ATOM 126 N CYS A 9 -0.289 -2.200 -1.940 1.00 0.00 N ATOM 127 CA CYS A 9 -0.198 -2.235 -0.524 1.00 0.00 C ATOM 128 C CYS A 9 -1.464 -1.694 0.122 1.00 0.00 C ATOM 129 O CYS A 9 -2.291 -1.050 -0.542 1.00 0.00 O ATOM 130 CB CYS A 9 1.006 -1.416 -0.111 1.00 0.00 C ATOM 131 SG CYS A 9 0.875 0.365 -0.510 1.00 0.00 S ATOM 0 H CYS A 9 -0.862 -1.444 -2.315 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.085 -3.266 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.155 -1.526 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.892 -1.822 -0.599 1.00 0.00 H new ATOM 136 N GLU A 10 -1.643 -2.027 1.378 1.00 0.00 N ATOM 137 CA GLU A 10 -2.700 -1.491 2.209 1.00 0.00 C ATOM 138 C GLU A 10 -2.079 -0.748 3.360 1.00 0.00 C ATOM 139 O GLU A 10 -2.630 0.230 3.862 1.00 0.00 O ATOM 140 CB GLU A 10 -3.595 -2.603 2.739 1.00 0.00 C ATOM 141 CG GLU A 10 -4.622 -3.092 1.758 1.00 0.00 C ATOM 142 CD GLU A 10 -5.719 -2.076 1.544 1.00 0.00 C ATOM 143 OE1 GLU A 10 -6.824 -2.254 2.113 1.00 0.00 O ATOM 144 OE2 GLU A 10 -5.509 -1.078 0.831 1.00 0.00 O ATOM 0 H GLU A 10 -1.044 -2.694 1.864 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.316 -0.819 1.611 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.970 -3.443 3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.105 -2.247 3.634 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.140 -3.313 0.806 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.055 -4.025 2.119 1.00 0.00 H new ATOM 151 N LYS A 11 -0.939 -1.224 3.786 1.00 0.00 N ATOM 152 CA LYS A 11 -0.196 -0.630 4.848 1.00 0.00 C ATOM 153 C LYS A 11 1.273 -0.840 4.581 1.00 0.00 C ATOM 154 O LYS A 11 1.637 -1.513 3.619 1.00 0.00 O ATOM 155 CB LYS A 11 -0.621 -1.219 6.201 1.00 0.00 C ATOM 156 CG LYS A 11 -0.649 -2.734 6.235 1.00 0.00 C ATOM 157 CD LYS A 11 -1.065 -3.245 7.594 1.00 0.00 C ATOM 158 CE LYS A 11 -1.250 -4.753 7.584 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.555 -5.272 8.925 1.00 0.00 N ATOM 0 H LYS A 11 -0.498 -2.054 3.391 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.397 0.440 4.895 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.062 -0.862 6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.612 -0.842 6.454 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.340 -3.104 5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.337 -3.124 5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.311 -2.974 8.333 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.995 -2.764 7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.057 -5.016 6.900 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.344 -5.228 7.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.658 -6.306 8.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.782 -5.028 9.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.442 -4.850 9.267 1.00 0.00 H new ATOM 173 N ASP A 12 2.112 -0.310 5.430 1.00 0.00 N ATOM 174 CA ASP A 12 3.558 -0.372 5.221 1.00 0.00 C ATOM 175 C ASP A 12 4.114 -1.749 5.433 1.00 0.00 C ATOM 176 O ASP A 12 5.221 -2.039 4.992 1.00 0.00 O ATOM 177 CB ASP A 12 4.318 0.647 6.059 1.00 0.00 C ATOM 178 CG ASP A 12 4.121 2.045 5.585 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.775 2.450 4.625 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.298 2.770 6.176 1.00 0.00 O ATOM 0 H ASP A 12 1.830 0.175 6.282 1.00 0.00 H new ATOM 0 HA ASP A 12 3.707 -0.113 4.173 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.994 0.571 7.097 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.381 0.407 6.038 1.00 0.00 H new ATOM 185 N GLU A 13 3.338 -2.610 6.084 1.00 0.00 N ATOM 186 CA GLU A 13 3.738 -4.003 6.302 1.00 0.00 C ATOM 187 C GLU A 13 3.854 -4.721 5.004 1.00 0.00 C ATOM 188 O GLU A 13 4.647 -5.653 4.856 1.00 0.00 O ATOM 189 CB GLU A 13 2.729 -4.753 7.130 1.00 0.00 C ATOM 190 CG GLU A 13 2.739 -4.425 8.602 1.00 0.00 C ATOM 191 CD GLU A 13 1.741 -5.244 9.365 1.00 0.00 C ATOM 192 OE1 GLU A 13 0.854 -4.669 10.016 1.00 0.00 O ATOM 193 OE2 GLU A 13 1.788 -6.488 9.280 1.00 0.00 O ATOM 0 H GLU A 13 2.426 -2.370 6.472 1.00 0.00 H new ATOM 0 HA GLU A 13 4.695 -3.969 6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.734 -4.549 6.735 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.906 -5.822 7.010 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.736 -4.600 9.006 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.520 -3.366 8.739 1.00 0.00 H new ATOM 200 N ASP A 14 3.050 -4.299 4.065 1.00 0.00 N ATOM 201 CA ASP A 14 3.015 -4.916 2.776 1.00 0.00 C ATOM 202 C ASP A 14 4.300 -4.633 2.036 1.00 0.00 C ATOM 203 O ASP A 14 4.800 -5.471 1.303 1.00 0.00 O ATOM 204 CB ASP A 14 1.828 -4.421 1.955 1.00 0.00 C ATOM 205 CG ASP A 14 0.483 -4.701 2.580 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.212 -3.754 2.982 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.093 -5.880 2.680 1.00 0.00 O ATOM 0 H ASP A 14 2.403 -3.518 4.177 1.00 0.00 H new ATOM 0 HA ASP A 14 2.904 -5.991 2.920 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.929 -3.346 1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.862 -4.887 0.970 1.00 0.00 H new ATOM 212 N CYS A 15 4.866 -3.481 2.290 1.00 0.00 N ATOM 213 CA CYS A 15 6.061 -3.063 1.610 1.00 0.00 C ATOM 214 C CYS A 15 7.271 -3.412 2.430 1.00 0.00 C ATOM 215 O CYS A 15 7.187 -3.564 3.655 1.00 0.00 O ATOM 216 CB CYS A 15 6.041 -1.566 1.399 1.00 0.00 C ATOM 217 SG CYS A 15 4.475 -0.949 0.734 1.00 0.00 S ATOM 0 H CYS A 15 4.512 -2.810 2.972 1.00 0.00 H new ATOM 0 HA CYS A 15 6.104 -3.574 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.243 -1.071 2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.848 -1.292 0.719 1.00 0.00 H new ATOM 222 N CYS A 16 8.376 -3.557 1.757 1.00 0.00 N ATOM 223 CA CYS A 16 9.667 -3.803 2.367 1.00 0.00 C ATOM 224 C CYS A 16 10.074 -2.647 3.308 1.00 0.00 C ATOM 225 O CYS A 16 9.430 -1.586 3.335 1.00 0.00 O ATOM 226 CB CYS A 16 10.675 -3.984 1.261 1.00 0.00 C ATOM 227 SG CYS A 16 10.103 -5.156 0.004 1.00 0.00 S ATOM 0 H CYS A 16 8.413 -3.507 0.739 1.00 0.00 H new ATOM 0 HA CYS A 16 9.621 -4.702 2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.876 -3.020 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.616 -4.336 1.683 1.00 0.00 H new ATOM 232 N LYS A 17 11.168 -2.830 4.016 1.00 0.00 N ATOM 233 CA LYS A 17 11.592 -1.908 5.082 1.00 0.00 C ATOM 234 C LYS A 17 12.019 -0.578 4.535 1.00 0.00 C ATOM 235 O LYS A 17 11.744 0.477 5.104 1.00 0.00 O ATOM 236 CB LYS A 17 12.754 -2.495 5.888 1.00 0.00 C ATOM 237 CG LYS A 17 12.472 -3.864 6.421 1.00 0.00 C ATOM 238 CD LYS A 17 13.350 -4.260 7.638 1.00 0.00 C ATOM 239 CE LYS A 17 14.819 -4.608 7.312 1.00 0.00 C ATOM 240 NZ LYS A 17 15.622 -3.481 6.782 1.00 0.00 N ATOM 0 H LYS A 17 11.799 -3.620 3.879 1.00 0.00 H new ATOM 0 HA LYS A 17 10.725 -1.767 5.727 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.642 -2.534 5.257 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.983 -1.829 6.720 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.422 -3.922 6.709 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.624 -4.592 5.624 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.340 -3.438 8.354 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.892 -5.118 8.131 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.298 -4.983 8.216 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.833 -5.419 6.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.617 -3.604 7.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.550 -3.461 5.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.263 -2.586 7.172 1.00 0.00 H new ATOM 254 N HIS A 18 12.687 -0.633 3.447 1.00 0.00 N ATOM 255 CA HIS A 18 13.247 0.563 2.813 1.00 0.00 C ATOM 256 C HIS A 18 12.226 1.227 1.883 1.00 0.00 C ATOM 257 O HIS A 18 12.542 2.169 1.163 1.00 0.00 O ATOM 258 CB HIS A 18 14.544 0.222 2.046 1.00 0.00 C ATOM 259 CG HIS A 18 15.588 -0.492 2.879 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.411 -1.479 2.389 1.00 0.00 N ATOM 261 CD2 HIS A 18 15.918 -0.353 4.190 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.191 -1.910 3.378 1.00 0.00 C ATOM 263 NE2 HIS A 18 16.933 -1.259 4.506 1.00 0.00 N ATOM 0 H HIS A 18 12.878 -1.500 2.945 1.00 0.00 H new ATOM 0 HA HIS A 18 13.493 1.274 3.602 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.292 -0.401 1.188 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.975 1.144 1.656 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.467 0.347 4.878 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.935 -2.686 3.276 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.381 -1.392 5.412 1.00 0.00 H new ATOM 271 N LEU A 19 11.003 0.756 1.947 1.00 0.00 N ATOM 272 CA LEU A 19 9.928 1.237 1.112 1.00 0.00 C ATOM 273 C LEU A 19 8.759 1.638 1.993 1.00 0.00 C ATOM 274 O LEU A 19 8.701 1.257 3.161 1.00 0.00 O ATOM 275 CB LEU A 19 9.498 0.125 0.140 1.00 0.00 C ATOM 276 CG LEU A 19 10.567 -0.356 -0.857 1.00 0.00 C ATOM 277 CD1 LEU A 19 10.138 -1.610 -1.526 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.808 0.667 -1.927 1.00 0.00 C ATOM 0 H LEU A 19 10.723 0.016 2.591 1.00 0.00 H new ATOM 0 HA LEU A 19 10.261 2.101 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.165 -0.732 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.636 0.479 -0.426 1.00 0.00 H new ATOM 0 HG LEU A 19 11.480 -0.522 -0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.909 -1.931 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.981 -2.387 -0.777 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.208 -1.434 -2.066 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.568 0.300 -2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.881 0.849 -2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.150 1.596 -1.471 1.00 0.00 H new ATOM 290 N GLY A 20 7.857 2.400 1.452 1.00 0.00 N ATOM 291 CA GLY A 20 6.707 2.832 2.191 1.00 0.00 C ATOM 292 C GLY A 20 5.478 2.789 1.334 1.00 0.00 C ATOM 293 O GLY A 20 5.566 2.953 0.119 1.00 0.00 O ATOM 0 H GLY A 20 7.896 2.739 0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.570 2.194 3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.865 3.846 2.558 1.00 0.00 H new ATOM 297 N CYS A 21 4.355 2.580 1.942 1.00 0.00 N ATOM 298 CA CYS A 21 3.105 2.450 1.215 1.00 0.00 C ATOM 299 C CYS A 21 2.446 3.814 0.971 1.00 0.00 C ATOM 300 O CYS A 21 1.923 4.429 1.901 1.00 0.00 O ATOM 301 CB CYS A 21 2.159 1.517 1.991 1.00 0.00 C ATOM 302 SG CYS A 21 0.501 1.284 1.258 1.00 0.00 S ATOM 0 H CYS A 21 4.264 2.493 2.954 1.00 0.00 H new ATOM 0 HA CYS A 21 3.317 2.020 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.636 0.541 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.038 1.910 3.001 1.00 0.00 H new ATOM 307 N LYS A 22 2.500 4.298 -0.271 1.00 0.00 N ATOM 308 CA LYS A 22 1.837 5.545 -0.657 1.00 0.00 C ATOM 309 C LYS A 22 0.388 5.362 -0.509 1.00 0.00 C ATOM 310 O LYS A 22 -0.225 4.595 -1.289 1.00 0.00 O ATOM 311 CB LYS A 22 2.053 5.879 -2.105 1.00 0.00 C ATOM 312 CG LYS A 22 3.436 6.250 -2.481 1.00 0.00 C ATOM 313 CD LYS A 22 3.808 7.669 -2.065 1.00 0.00 C ATOM 314 CE LYS A 22 5.217 8.000 -2.538 1.00 0.00 C ATOM 315 NZ LYS A 22 5.583 9.400 -2.322 1.00 0.00 N ATOM 0 H LYS A 22 3.001 3.841 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 22 2.246 6.336 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.751 5.021 -2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.391 6.703 -2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.132 5.549 -2.021 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.552 6.152 -3.560 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.098 8.379 -2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.748 7.766 -0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.928 7.360 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.301 7.769 -3.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.617 9.482 -2.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.243 9.975 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.149 9.740 -1.440 1.00 0.00 H new ATOM 329 N ARG A 23 -0.170 6.109 0.408 1.00 0.00 N ATOM 330 CA ARG A 23 -1.568 6.019 0.767 1.00 0.00 C ATOM 331 C ARG A 23 -2.432 6.442 -0.381 1.00 0.00 C ATOM 332 O ARG A 23 -3.568 6.016 -0.508 1.00 0.00 O ATOM 333 CB ARG A 23 -1.906 6.951 1.935 1.00 0.00 C ATOM 334 CG ARG A 23 -0.905 7.025 3.077 1.00 0.00 C ATOM 335 CD ARG A 23 -0.576 5.682 3.649 1.00 0.00 C ATOM 336 NE ARG A 23 0.145 5.821 4.917 1.00 0.00 N ATOM 337 CZ ARG A 23 1.091 4.999 5.372 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.622 4.088 4.591 1.00 0.00 N ATOM 339 NH2 ARG A 23 1.555 5.136 6.603 1.00 0.00 N ATOM 0 H ARG A 23 0.343 6.813 0.939 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.752 4.980 1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.039 7.957 1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.866 6.641 2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.011 7.497 2.721 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.307 7.662 3.865 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.493 5.114 3.807 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.030 5.118 2.940 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.099 6.618 5.504 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.312 4.002 3.623 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.345 3.465 4.952 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.189 5.872 7.207 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.279 4.506 6.948 1.00 0.00 H new ATOM 353 N LYS A 24 -1.871 7.236 -1.243 1.00 0.00 N ATOM 354 CA LYS A 24 -2.685 7.893 -2.247 1.00 0.00 C ATOM 355 C LYS A 24 -2.783 7.057 -3.474 1.00 0.00 C ATOM 356 O LYS A 24 -3.694 7.202 -4.272 1.00 0.00 O ATOM 357 CB LYS A 24 -2.159 9.289 -2.580 1.00 0.00 C ATOM 358 CG LYS A 24 -2.057 10.235 -1.383 1.00 0.00 C ATOM 359 CD LYS A 24 -3.391 10.512 -0.647 1.00 0.00 C ATOM 360 CE LYS A 24 -4.426 11.325 -1.458 1.00 0.00 C ATOM 361 NZ LYS A 24 -5.126 10.539 -2.508 1.00 0.00 N ATOM 0 H LYS A 24 -0.874 7.448 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.685 8.014 -1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.173 9.192 -3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.812 9.740 -3.328 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.347 9.817 -0.670 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.645 11.185 -1.725 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.839 9.559 -0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.175 11.047 0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.167 11.736 -0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.922 12.170 -1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.126 10.822 -2.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.682 10.719 -3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.060 9.525 -2.284 1.00 0.00 H new ATOM 375 N MET A 25 -1.845 6.183 -3.617 1.00 0.00 N ATOM 376 CA MET A 25 -1.787 5.377 -4.783 1.00 0.00 C ATOM 377 C MET A 25 -2.074 3.943 -4.441 1.00 0.00 C ATOM 378 O MET A 25 -2.637 3.191 -5.242 1.00 0.00 O ATOM 379 CB MET A 25 -0.410 5.459 -5.414 1.00 0.00 C ATOM 380 CG MET A 25 0.057 6.826 -5.904 1.00 0.00 C ATOM 381 SD MET A 25 0.551 7.952 -4.583 1.00 0.00 S ATOM 382 CE MET A 25 1.216 9.279 -5.578 1.00 0.00 C ATOM 0 H MET A 25 -1.106 6.010 -2.936 1.00 0.00 H new ATOM 0 HA MET A 25 -2.535 5.745 -5.485 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.316 5.096 -4.687 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.385 4.772 -6.260 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.898 6.689 -6.583 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.745 7.288 -6.479 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.702 10.010 -4.932 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.944 8.876 -6.282 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.408 9.762 -6.128 1.00 0.00 H new ATOM 392 N LYS A 26 -1.713 3.594 -3.228 1.00 0.00 N ATOM 393 CA LYS A 26 -1.721 2.250 -2.714 1.00 0.00 C ATOM 394 C LYS A 26 -0.622 1.440 -3.321 1.00 0.00 C ATOM 395 O LYS A 26 -0.836 0.327 -3.810 1.00 0.00 O ATOM 396 CB LYS A 26 -3.087 1.547 -2.741 1.00 0.00 C ATOM 397 CG LYS A 26 -4.066 2.087 -1.716 1.00 0.00 C ATOM 398 CD LYS A 26 -3.503 1.941 -0.305 1.00 0.00 C ATOM 399 CE LYS A 26 -4.498 2.366 0.750 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.730 1.562 0.705 1.00 0.00 N ATOM 0 H LYS A 26 -1.390 4.276 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.519 2.340 -1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.521 1.651 -3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.942 0.481 -2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.275 3.137 -1.923 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.013 1.552 -1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.216 0.903 -0.135 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.598 2.541 -0.212 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.042 2.275 1.736 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.747 3.418 0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.156 1.527 1.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.402 1.994 0.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.503 0.597 0.391 1.00 0.00 H new ATOM 414 N TYR A 27 0.568 2.007 -3.291 1.00 0.00 N ATOM 415 CA TYR A 27 1.741 1.264 -3.761 1.00 0.00 C ATOM 416 C TYR A 27 2.948 1.602 -2.962 1.00 0.00 C ATOM 417 O TYR A 27 3.018 2.662 -2.341 1.00 0.00 O ATOM 418 CB TYR A 27 2.057 1.346 -5.291 1.00 0.00 C ATOM 419 CG TYR A 27 2.601 2.665 -5.857 1.00 0.00 C ATOM 420 CD1 TYR A 27 1.855 3.434 -6.720 1.00 0.00 C ATOM 421 CD2 TYR A 27 3.885 3.110 -5.545 1.00 0.00 C ATOM 422 CE1 TYR A 27 2.360 4.605 -7.251 1.00 0.00 C ATOM 423 CE2 TYR A 27 4.390 4.275 -6.064 1.00 0.00 C ATOM 424 CZ TYR A 27 3.626 5.018 -6.917 1.00 0.00 C ATOM 425 OH TYR A 27 4.122 6.188 -7.429 1.00 0.00 O ATOM 0 H TYR A 27 0.756 2.953 -2.958 1.00 0.00 H new ATOM 0 HA TYR A 27 1.458 0.223 -3.602 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.779 0.563 -5.523 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.142 1.106 -5.832 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.858 3.117 -6.987 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.498 2.522 -4.878 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.760 5.195 -7.928 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.385 4.602 -5.800 1.00 0.00 H new ATOM 0 HH TYR A 27 5.031 6.334 -7.092 1.00 0.00 H new ATOM 435 N CYS A 28 3.898 0.743 -3.020 1.00 0.00 N ATOM 436 CA CYS A 28 5.099 0.900 -2.278 1.00 0.00 C ATOM 437 C CYS A 28 6.079 1.761 -3.044 1.00 0.00 C ATOM 438 O CYS A 28 6.408 1.479 -4.193 1.00 0.00 O ATOM 439 CB CYS A 28 5.689 -0.466 -1.986 1.00 0.00 C ATOM 440 SG CYS A 28 4.511 -1.593 -1.176 1.00 0.00 S ATOM 0 H CYS A 28 3.865 -0.101 -3.591 1.00 0.00 H new ATOM 0 HA CYS A 28 4.883 1.399 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.030 -0.915 -2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.566 -0.348 -1.350 1.00 0.00 H new ATOM 445 N ALA A 29 6.492 2.819 -2.436 1.00 0.00 N ATOM 446 CA ALA A 29 7.466 3.710 -2.988 1.00 0.00 C ATOM 447 C ALA A 29 8.612 3.732 -2.022 1.00 0.00 C ATOM 448 O ALA A 29 8.643 2.896 -1.137 1.00 0.00 O ATOM 449 CB ALA A 29 6.874 5.081 -3.164 1.00 0.00 C ATOM 0 H ALA A 29 6.155 3.100 -1.515 1.00 0.00 H new ATOM 0 HA ALA A 29 7.800 3.383 -3.973 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.625 5.750 -3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.019 5.025 -3.838 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.548 5.464 -2.197 1.00 0.00 H new ATOM 455 N TRP A 30 9.516 4.680 -2.121 1.00 0.00 N ATOM 456 CA TRP A 30 10.674 4.675 -1.233 1.00 0.00 C ATOM 457 C TRP A 30 10.357 5.134 0.181 1.00 0.00 C ATOM 458 O TRP A 30 11.214 5.075 1.076 1.00 0.00 O ATOM 459 CB TRP A 30 11.882 5.387 -1.823 1.00 0.00 C ATOM 460 CG TRP A 30 12.460 4.666 -2.988 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.400 5.011 -4.289 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.172 3.450 -2.927 1.00 0.00 C ATOM 463 NE1 TRP A 30 13.059 4.073 -5.049 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.535 3.097 -4.224 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.528 2.641 -1.887 1.00 0.00 C ATOM 466 CZ2 TRP A 30 14.257 1.935 -4.500 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.240 1.489 -2.137 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.600 1.144 -3.439 1.00 0.00 C ATOM 0 H TRP A 30 9.482 5.451 -2.788 1.00 0.00 H new ATOM 0 HA TRP A 30 10.956 3.626 -1.143 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.592 6.392 -2.130 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.646 5.497 -1.053 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.909 5.891 -4.677 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.173 4.102 -6.062 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.253 2.902 -0.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.533 1.671 -5.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.522 0.846 -1.316 1.00 0.00 H new ATOM 0 HH2 TRP A 30 15.159 0.237 -3.612 1.00 0.00 H new ATOM 479 N ASP A 31 9.144 5.577 0.377 1.00 0.00 N ATOM 480 CA ASP A 31 8.615 5.933 1.635 1.00 0.00 C ATOM 481 C ASP A 31 7.139 6.157 1.415 1.00 0.00 C ATOM 482 O ASP A 31 6.661 6.056 0.282 1.00 0.00 O ATOM 483 CB ASP A 31 9.298 7.166 2.244 1.00 0.00 C ATOM 484 CG ASP A 31 8.838 8.485 1.684 1.00 0.00 C ATOM 485 OD1 ASP A 31 8.119 9.195 2.395 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.208 8.848 0.542 1.00 0.00 O ATOM 0 H ASP A 31 8.477 5.700 -0.385 1.00 0.00 H new ATOM 0 HA ASP A 31 8.794 5.141 2.362 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.126 7.165 3.320 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.374 7.079 2.093 1.00 0.00 H new ATOM 491 N PHE A 32 6.444 6.443 2.443 1.00 0.00 N ATOM 492 CA PHE A 32 4.988 6.527 2.402 1.00 0.00 C ATOM 493 C PHE A 32 4.452 7.955 2.362 1.00 0.00 C ATOM 494 O PHE A 32 3.231 8.161 2.266 1.00 0.00 O ATOM 495 CB PHE A 32 4.385 5.779 3.598 1.00 0.00 C ATOM 496 CG PHE A 32 4.877 6.238 4.955 1.00 0.00 C ATOM 497 CD1 PHE A 32 5.888 5.548 5.604 1.00 0.00 C ATOM 498 CD2 PHE A 32 4.322 7.350 5.582 1.00 0.00 C ATOM 499 CE1 PHE A 32 6.335 5.950 6.844 1.00 0.00 C ATOM 500 CE2 PHE A 32 4.768 7.754 6.817 1.00 0.00 C ATOM 501 CZ PHE A 32 5.774 7.053 7.453 1.00 0.00 C ATOM 0 H PHE A 32 6.846 6.633 3.361 1.00 0.00 H new ATOM 0 HA PHE A 32 4.684 6.059 1.466 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.301 5.887 3.566 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.603 4.716 3.490 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.332 4.684 5.132 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.533 7.901 5.092 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.124 5.402 7.338 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.332 8.621 7.291 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.121 7.368 8.426 1.00 0.00 H new ATOM 511 N THR A 33 5.320 8.923 2.435 1.00 0.00 N ATOM 512 CA THR A 33 4.889 10.291 2.513 1.00 0.00 C ATOM 513 C THR A 33 4.454 10.805 1.131 1.00 0.00 C ATOM 514 O THR A 33 4.943 10.343 0.096 1.00 0.00 O ATOM 515 CB THR A 33 6.007 11.164 3.107 1.00 0.00 C ATOM 516 OG1 THR A 33 6.552 10.474 4.247 1.00 0.00 O ATOM 517 CG2 THR A 33 5.467 12.506 3.571 1.00 0.00 C ATOM 0 H THR A 33 6.331 8.791 2.442 1.00 0.00 H new ATOM 0 HA THR A 33 4.023 10.350 3.173 1.00 0.00 H new ATOM 0 HB THR A 33 6.764 11.340 2.343 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.249 9.853 3.951 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.280 13.101 3.986 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.027 13.033 2.725 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.706 12.347 4.335 1.00 0.00 H new ATOM 525 N PHE A 34 3.515 11.709 1.134 1.00 0.00 N ATOM 526 CA PHE A 34 2.972 12.303 -0.053 1.00 0.00 C ATOM 527 C PHE A 34 2.904 13.795 0.180 1.00 0.00 C ATOM 528 O PHE A 34 2.736 14.235 1.315 1.00 0.00 O ATOM 529 CB PHE A 34 1.565 11.724 -0.310 1.00 0.00 C ATOM 530 CG PHE A 34 0.823 12.305 -1.491 1.00 0.00 C ATOM 531 CD1 PHE A 34 -0.128 13.301 -1.308 1.00 0.00 C ATOM 532 CD2 PHE A 34 1.064 11.850 -2.770 1.00 0.00 C ATOM 533 CE1 PHE A 34 -0.817 13.826 -2.381 1.00 0.00 C ATOM 534 CE2 PHE A 34 0.377 12.373 -3.848 1.00 0.00 C ATOM 535 CZ PHE A 34 -0.564 13.361 -3.653 1.00 0.00 C ATOM 0 H PHE A 34 3.093 12.064 1.992 1.00 0.00 H new ATOM 0 HA PHE A 34 3.591 12.092 -0.925 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.656 10.648 -0.455 1.00 0.00 H new ATOM 0 HB3 PHE A 34 0.961 11.875 0.585 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.330 13.669 -0.313 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.799 11.075 -2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -1.554 14.600 -2.225 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.577 12.008 -4.844 1.00 0.00 H new ATOM 0 HZ PHE A 34 -1.102 13.770 -4.496 1.00 0.00 H new ATOM 545 N THR A 35 3.078 14.562 -0.847 1.00 0.00 N ATOM 546 CA THR A 35 3.012 16.002 -0.752 1.00 0.00 C ATOM 547 C THR A 35 2.424 16.570 -2.043 1.00 0.00 C ATOM 548 O THR A 35 1.985 15.799 -2.928 1.00 0.00 O ATOM 549 CB THR A 35 4.419 16.600 -0.503 1.00 0.00 C ATOM 550 OG1 THR A 35 4.998 15.984 0.664 1.00 0.00 O ATOM 551 CG2 THR A 35 4.343 18.106 -0.277 1.00 0.00 C ATOM 0 H THR A 35 3.272 14.214 -1.786 1.00 0.00 H new ATOM 0 HA THR A 35 2.373 16.270 0.089 1.00 0.00 H new ATOM 0 HB THR A 35 5.033 16.408 -1.383 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.889 16.359 0.824 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.345 18.499 -0.105 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.912 18.585 -1.156 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.718 18.312 0.592 1.00 0.00 H new TER 559 THR A 35