USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 NoAdj-H: A 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= -0.939! K(o=-3.1!,f=0.28) USER MOD Set 1.2: A 20 SER OG : rot -86:sc= -2.11! USER MOD Single : A 1 ARG N :NH3+ -115:sc= 0.379 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0994 USER MOD Single : A 6 THR OG1 : rot -42:sc= 0.776 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0562 (180deg=-0.458) USER MOD Single : A 10 SER OG : rot 180:sc= -0.314 USER MOD Single : A 13 THR OG1 : rot -138:sc= 2.23 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc=-0.00305 X(o=-0.003,f=0) USER MOD Single : A 21 MET CE :methyl -176:sc= -7.07 (180deg=-7.26!) USER MOD Single : A 22 DNP NG :NH3+ -129:sc= 1.62 (180deg=0.544) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -138:sc= 1.06 USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= -1.4 (180deg=-2.06) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.067 USER MOD Single : A 34 THR OG1 : rot -133:sc= 0.627 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.656 15.558 -1.738 1.00 1.00 N ATOM 2 CA ARG A 1 0.249 16.007 -2.000 1.00 1.00 C ATOM 3 C ARG A 1 -0.606 14.953 -1.289 1.00 1.00 C ATOM 4 O ARG A 1 -0.048 14.027 -0.734 1.00 1.00 O ATOM 5 CB ARG A 1 -0.075 16.004 -3.539 1.00 1.00 C ATOM 6 CG ARG A 1 -1.240 16.996 -3.874 1.00 1.00 C ATOM 7 CD ARG A 1 -1.596 16.897 -5.380 1.00 1.00 C ATOM 8 NE ARG A 1 -2.613 17.955 -5.691 1.00 1.00 N ATOM 9 CZ ARG A 1 -3.784 17.641 -6.159 1.00 1.00 C ATOM 10 NH1 ARG A 1 -3.892 17.433 -7.437 1.00 1.00 N ATOM 11 NH2 ARG A 1 -4.771 17.558 -5.319 1.00 1.00 N ATOM 0 H1 ARG A 1 2.142 16.265 -1.150 1.00 1.00 H new ATOM 0 H2 ARG A 1 1.642 14.645 -1.241 1.00 1.00 H new ATOM 0 H3 ARG A 1 2.161 15.453 -2.641 1.00 1.00 H new ATOM 0 HA ARG A 1 0.070 17.024 -1.651 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.816 16.282 -4.102 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -0.349 14.997 -3.854 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -2.115 16.762 -3.268 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -0.944 18.016 -3.627 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -0.704 17.035 -5.991 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -1.992 15.909 -5.613 1.00 1.00 H new ATOM 0 HE ARG A 1 -2.382 18.936 -5.533 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -3.073 17.518 -8.039 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -4.796 17.185 -7.839 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -4.613 17.737 -4.327 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -5.704 17.314 -5.651 1.00 1.00 H new ATOM 27 N SER A 2 -1.901 15.089 -1.311 1.00 1.00 N ATOM 28 CA SER A 2 -2.774 14.088 -0.637 1.00 1.00 C ATOM 29 C SER A 2 -2.792 12.847 -1.536 1.00 1.00 C ATOM 30 O SER A 2 -2.574 12.945 -2.731 1.00 1.00 O ATOM 31 CB SER A 2 -4.191 14.668 -0.512 1.00 1.00 C ATOM 32 OG SER A 2 -3.982 16.077 -0.554 1.00 1.00 O ATOM 0 H SER A 2 -2.396 15.854 -1.769 1.00 1.00 H new ATOM 0 HA SER A 2 -2.412 13.838 0.360 1.00 1.00 H new ATOM 0 HB2 SER A 2 -4.834 14.334 -1.326 1.00 1.00 H new ATOM 0 HB3 SER A 2 -4.669 14.361 0.418 1.00 1.00 H new ATOM 0 HG SER A 2 -4.844 16.538 -0.481 1.00 1.00 H new ATOM 38 N CYS A 3 -3.049 11.722 -0.941 1.00 1.00 N ATOM 39 CA CYS A 3 -3.101 10.449 -1.678 1.00 1.00 C ATOM 40 C CYS A 3 -4.138 9.668 -0.880 1.00 1.00 C ATOM 41 O CYS A 3 -4.370 9.963 0.281 1.00 1.00 O ATOM 42 CB CYS A 3 -1.732 9.804 -1.613 1.00 1.00 C ATOM 43 SG CYS A 3 -1.187 9.221 0.010 1.00 1.00 S ATOM 0 H CYS A 3 -3.230 11.636 0.059 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.357 10.522 -2.735 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.721 8.958 -2.300 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -0.999 10.522 -1.981 1.00 1.00 H new ATOM 48 N ILE A 4 -4.722 8.708 -1.520 1.00 1.00 N ATOM 49 CA ILE A 4 -5.748 7.865 -0.869 1.00 1.00 C ATOM 50 C ILE A 4 -5.517 6.415 -1.273 1.00 1.00 C ATOM 51 O ILE A 4 -5.050 6.146 -2.366 1.00 1.00 O ATOM 52 CB ILE A 4 -7.161 8.355 -1.331 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.333 8.296 -2.891 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.406 9.804 -0.873 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.914 6.926 -3.321 1.00 1.00 C ATOM 0 H ILE A 4 -4.527 8.465 -2.491 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.686 7.940 0.217 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.885 7.681 -0.874 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -7.994 9.098 -3.221 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.370 8.458 -3.375 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.393 10.128 -1.203 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.352 9.856 0.214 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.647 10.456 -1.306 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.027 6.903 -4.405 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.238 6.130 -3.009 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.887 6.780 -2.852 1.00 1.00 H new ATOM 67 N ASP A 5 -5.835 5.534 -0.378 1.00 1.00 N ATOM 68 CA ASP A 5 -5.691 4.085 -0.629 1.00 1.00 C ATOM 69 C ASP A 5 -6.951 3.714 -1.406 1.00 1.00 C ATOM 70 O ASP A 5 -7.963 4.391 -1.356 1.00 1.00 O ATOM 71 CB ASP A 5 -5.701 3.282 0.672 1.00 1.00 C ATOM 72 CG ASP A 5 -4.708 3.912 1.614 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.589 3.972 1.187 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.047 4.312 2.706 1.00 1.00 O ATOM 0 H ASP A 5 -6.200 5.767 0.545 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.755 3.871 -1.144 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.698 3.282 1.113 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.438 2.242 0.480 1.00 1.00 H new ATOM 79 N THR A 6 -6.843 2.638 -2.110 1.00 1.00 N ATOM 80 CA THR A 6 -7.994 2.142 -2.918 1.00 1.00 C ATOM 81 C THR A 6 -7.786 0.637 -3.018 1.00 1.00 C ATOM 82 O THR A 6 -8.154 -0.006 -3.986 1.00 1.00 O ATOM 83 CB THR A 6 -7.935 2.885 -4.271 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.963 2.338 -5.081 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.638 2.616 -5.060 1.00 1.00 C ATOM 0 H THR A 6 -6.000 2.067 -2.167 1.00 1.00 H new ATOM 0 HA THR A 6 -8.984 2.325 -2.500 1.00 1.00 H new ATOM 0 HB THR A 6 -8.015 3.951 -4.059 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.977 1.364 -4.978 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.662 3.168 -5.999 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.780 2.940 -4.471 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.553 1.549 -5.268 1.00 1.00 H new ATOM 93 N ILE A 7 -7.196 0.150 -1.972 1.00 1.00 N ATOM 94 CA ILE A 7 -6.888 -1.295 -1.869 1.00 1.00 C ATOM 95 C ILE A 7 -7.538 -1.760 -0.558 1.00 1.00 C ATOM 96 O ILE A 7 -7.751 -0.948 0.321 1.00 1.00 O ATOM 97 CB ILE A 7 -5.340 -1.350 -1.900 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.774 -2.760 -2.108 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.771 -0.834 -0.574 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.021 -3.237 -3.551 1.00 1.00 C ATOM 0 H ILE A 7 -6.908 0.705 -1.166 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.266 -1.950 -2.654 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.047 -0.731 -2.748 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.705 -2.763 -1.896 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.240 -3.452 -1.406 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.682 -0.876 -0.604 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.090 0.196 -0.418 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.135 -1.455 0.244 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.612 -4.239 -3.678 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.093 -3.254 -3.750 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.534 -2.555 -4.248 1.00 1.00 H new ATOM 112 N PRO A 8 -7.847 -3.023 -0.422 1.00 1.00 N ATOM 113 CA PRO A 8 -7.942 -3.697 0.888 1.00 1.00 C ATOM 114 C PRO A 8 -6.567 -3.769 1.537 1.00 1.00 C ATOM 115 O PRO A 8 -5.670 -4.399 1.006 1.00 1.00 O ATOM 116 CB PRO A 8 -8.550 -5.083 0.604 1.00 1.00 C ATOM 117 CG PRO A 8 -7.921 -5.357 -0.772 1.00 1.00 C ATOM 118 CD PRO A 8 -8.162 -4.025 -1.480 1.00 1.00 C ATOM 0 HA PRO A 8 -8.571 -3.158 1.597 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.267 -5.826 1.350 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.639 -5.064 0.571 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.860 -5.598 -0.699 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.402 -6.189 -1.286 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.518 -3.908 -2.351 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.190 -3.934 -1.830 1.00 1.00 H new ATOM 126 N LYS A 9 -6.436 -3.116 2.666 1.00 1.00 N ATOM 127 CA LYS A 9 -5.141 -3.113 3.421 1.00 1.00 C ATOM 128 C LYS A 9 -4.715 -4.569 3.534 1.00 1.00 C ATOM 129 O LYS A 9 -3.563 -4.927 3.602 1.00 1.00 O ATOM 130 CB LYS A 9 -5.355 -2.545 4.831 1.00 1.00 C ATOM 131 CG LYS A 9 -4.003 -2.492 5.591 1.00 1.00 C ATOM 132 CD LYS A 9 -3.695 -3.754 6.412 1.00 1.00 C ATOM 133 CE LYS A 9 -2.215 -3.649 6.865 1.00 1.00 C ATOM 134 NZ LYS A 9 -2.011 -2.412 7.699 1.00 1.00 N ATOM 0 H LYS A 9 -7.183 -2.576 3.104 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.393 -2.503 2.915 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.786 -1.546 4.768 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.065 -3.165 5.378 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.200 -2.335 4.871 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.007 -1.630 6.258 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.358 -3.825 7.274 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.853 -4.651 5.814 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.940 -4.533 7.440 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.562 -3.620 5.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.103 -2.478 8.202 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -2.005 -1.575 7.082 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.784 -2.328 8.390 1.00 1.00 H new ATOM 148 N SER A 10 -5.725 -5.373 3.573 1.00 1.00 N ATOM 149 CA SER A 10 -5.606 -6.844 3.679 1.00 1.00 C ATOM 150 C SER A 10 -4.500 -7.345 2.724 1.00 1.00 C ATOM 151 O SER A 10 -3.704 -8.210 3.026 1.00 1.00 O ATOM 152 CB SER A 10 -6.984 -7.445 3.312 1.00 1.00 C ATOM 153 OG SER A 10 -7.918 -6.393 3.581 1.00 1.00 O ATOM 0 H SER A 10 -6.691 -5.048 3.533 1.00 1.00 H new ATOM 0 HA SER A 10 -5.329 -7.150 4.688 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.019 -7.748 2.266 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.202 -8.331 3.908 1.00 1.00 H new ATOM 0 HG SER A 10 -8.825 -6.699 3.370 1.00 1.00 H new ATOM 159 N ARG A 11 -4.506 -6.735 1.568 1.00 1.00 N ATOM 160 CA ARG A 11 -3.524 -7.076 0.503 1.00 1.00 C ATOM 161 C ARG A 11 -2.213 -6.392 0.841 1.00 1.00 C ATOM 162 O ARG A 11 -1.148 -6.874 0.535 1.00 1.00 O ATOM 163 CB ARG A 11 -4.027 -6.543 -0.832 1.00 1.00 C ATOM 164 CG ARG A 11 -3.493 -7.387 -1.998 1.00 1.00 C ATOM 165 CD ARG A 11 -4.154 -8.783 -1.980 1.00 1.00 C ATOM 166 NE ARG A 11 -3.395 -9.635 -2.946 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.960 -10.170 -3.988 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.288 -9.398 -4.982 1.00 1.00 N ATOM 169 NH2 ARG A 11 -4.154 -11.451 -3.950 1.00 1.00 N ATOM 0 H ARG A 11 -5.166 -5.999 1.315 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.392 -8.156 0.438 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.117 -6.550 -0.843 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.713 -5.506 -0.955 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.701 -6.888 -2.945 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.410 -7.486 -1.921 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -4.122 -9.212 -0.979 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.204 -8.717 -2.265 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.402 -9.802 -2.783 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.101 -8.396 -4.933 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.732 -9.794 -5.810 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.867 -11.986 -3.130 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.593 -11.924 -4.740 1.00 1.00 H new ATOM 183 N CYS A 12 -2.344 -5.278 1.485 1.00 1.00 N ATOM 184 CA CYS A 12 -1.185 -4.449 1.906 1.00 1.00 C ATOM 185 C CYS A 12 -0.739 -4.908 3.288 1.00 1.00 C ATOM 186 O CYS A 12 -0.395 -4.137 4.162 1.00 1.00 O ATOM 187 CB CYS A 12 -1.698 -3.054 1.902 1.00 1.00 C ATOM 188 SG CYS A 12 -2.667 -2.703 0.425 1.00 1.00 S ATOM 0 H CYS A 12 -3.248 -4.887 1.751 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.314 -4.532 1.256 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.312 -2.890 2.787 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.861 -2.359 1.961 1.00 1.00 H new ATOM 193 N THR A 13 -0.748 -6.199 3.441 1.00 1.00 N ATOM 194 CA THR A 13 -0.331 -6.788 4.749 1.00 1.00 C ATOM 195 C THR A 13 1.176 -6.729 4.744 1.00 1.00 C ATOM 196 O THR A 13 1.754 -6.682 3.688 1.00 1.00 O ATOM 197 CB THR A 13 -0.843 -8.239 4.843 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.030 -8.809 5.864 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.574 -9.025 3.550 1.00 1.00 C ATOM 0 H THR A 13 -1.023 -6.872 2.725 1.00 1.00 H new ATOM 0 HA THR A 13 -0.738 -6.255 5.608 1.00 1.00 H new ATOM 0 HB THR A 13 -1.917 -8.268 5.028 1.00 1.00 H new ATOM 0 HG1 THR A 13 0.241 -9.713 5.600 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.950 -10.042 3.658 1.00 1.00 H new ATOM 0 HG22 THR A 13 -1.079 -8.538 2.716 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.499 -9.053 3.358 1.00 1.00 H new ATOM 207 N ALA A 14 1.799 -6.738 5.880 1.00 1.00 N ATOM 208 CA ALA A 14 3.292 -6.676 5.948 1.00 1.00 C ATOM 209 C ALA A 14 3.915 -7.608 4.914 1.00 1.00 C ATOM 210 O ALA A 14 4.930 -7.334 4.302 1.00 1.00 O ATOM 211 CB ALA A 14 3.748 -7.081 7.365 1.00 1.00 C ATOM 0 H ALA A 14 1.335 -6.786 6.787 1.00 1.00 H new ATOM 0 HA ALA A 14 3.619 -5.659 5.731 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.836 -7.039 7.423 1.00 1.00 H new ATOM 0 HB2 ALA A 14 3.318 -6.395 8.095 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.413 -8.096 7.579 1.00 1.00 H new ATOM 217 N PHE A 15 3.216 -8.698 4.780 1.00 1.00 N ATOM 218 CA PHE A 15 3.621 -9.783 3.830 1.00 1.00 C ATOM 219 C PHE A 15 3.894 -9.164 2.454 1.00 1.00 C ATOM 220 O PHE A 15 4.882 -9.442 1.801 1.00 1.00 O ATOM 221 CB PHE A 15 2.486 -10.838 3.697 1.00 1.00 C ATOM 222 CG PHE A 15 1.735 -11.146 5.017 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.227 -10.826 6.277 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.499 -11.762 4.936 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.498 -11.119 7.412 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.229 -12.054 6.070 1.00 1.00 C ATOM 227 CZ PHE A 15 0.271 -11.730 7.309 1.00 1.00 C ATOM 0 H PHE A 15 2.360 -8.892 5.299 1.00 1.00 H new ATOM 0 HA PHE A 15 4.517 -10.273 4.210 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.766 -10.487 2.958 1.00 1.00 H new ATOM 0 HB3 PHE A 15 2.912 -11.764 3.312 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.189 -10.344 6.369 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.097 -12.019 3.967 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.893 -10.867 8.385 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.191 -12.537 5.985 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.299 -11.955 8.199 1.00 1.00 H new ATOM 237 N GLN A 16 2.975 -8.308 2.100 1.00 1.00 N ATOM 238 CA GLN A 16 3.033 -7.596 0.789 1.00 1.00 C ATOM 239 C GLN A 16 3.673 -6.226 1.064 1.00 1.00 C ATOM 240 O GLN A 16 4.652 -5.884 0.443 1.00 1.00 O ATOM 241 CB GLN A 16 1.587 -7.488 0.274 1.00 1.00 C ATOM 242 CG GLN A 16 0.886 -8.887 0.371 1.00 1.00 C ATOM 243 CD GLN A 16 0.656 -9.497 -0.997 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.450 -9.742 -1.442 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.667 -9.771 -1.733 1.00 1.00 N ATOM 0 H GLN A 16 2.169 -8.066 2.676 1.00 1.00 H new ATOM 0 HA GLN A 16 3.625 -8.106 0.029 1.00 1.00 H new ATOM 0 HB2 GLN A 16 1.036 -6.753 0.860 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.584 -7.139 -0.759 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.499 -9.560 0.971 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.068 -8.780 0.887 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.610 -9.580 -1.395 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.529 -10.180 -2.657 1.00 1.00 H new ATOM 254 N CYS A 17 3.132 -5.458 1.958 1.00 1.00 N ATOM 255 CA CYS A 17 3.678 -4.105 2.331 1.00 1.00 C ATOM 256 C CYS A 17 5.237 -4.153 2.367 1.00 1.00 C ATOM 257 O CYS A 17 5.905 -3.148 2.224 1.00 1.00 O ATOM 258 CB CYS A 17 3.123 -3.724 3.701 1.00 1.00 C ATOM 259 SG CYS A 17 2.928 -1.973 4.120 1.00 1.00 S ATOM 0 H CYS A 17 2.292 -5.715 2.477 1.00 1.00 H new ATOM 0 HA CYS A 17 3.379 -3.360 1.594 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.146 -4.196 3.802 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.772 -4.171 4.454 1.00 1.00 H new ATOM 264 N LYS A 18 5.781 -5.320 2.585 1.00 1.00 N ATOM 265 CA LYS A 18 7.266 -5.464 2.617 1.00 1.00 C ATOM 266 C LYS A 18 7.707 -6.087 1.267 1.00 1.00 C ATOM 267 O LYS A 18 8.694 -5.637 0.722 1.00 1.00 O ATOM 268 CB LYS A 18 7.678 -6.380 3.807 1.00 1.00 C ATOM 269 CG LYS A 18 9.174 -6.114 4.175 1.00 1.00 C ATOM 270 CD LYS A 18 9.545 -6.961 5.425 1.00 1.00 C ATOM 271 CE LYS A 18 10.878 -6.490 6.075 1.00 1.00 C ATOM 272 NZ LYS A 18 12.043 -6.631 5.143 1.00 1.00 N ATOM 0 H LYS A 18 5.260 -6.182 2.743 1.00 1.00 H new ATOM 0 HA LYS A 18 7.749 -4.497 2.755 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.040 -6.184 4.669 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.539 -7.427 3.539 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.820 -6.376 3.337 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.329 -5.054 4.378 1.00 1.00 H new ATOM 0 HD2 LYS A 18 8.741 -6.896 6.158 1.00 1.00 H new ATOM 0 HD3 LYS A 18 9.632 -8.009 5.140 1.00 1.00 H new ATOM 0 HE2 LYS A 18 10.783 -5.448 6.380 1.00 1.00 H new ATOM 0 HE3 LYS A 18 11.065 -7.071 6.978 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 12.909 -6.306 5.618 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 12.151 -7.629 4.871 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 11.878 -6.056 4.292 1.00 1.00 H new ATOM 286 N HIS A 19 7.012 -7.075 0.745 1.00 1.00 N ATOM 287 CA HIS A 19 7.432 -7.694 -0.571 1.00 1.00 C ATOM 288 C HIS A 19 6.386 -7.504 -1.697 1.00 1.00 C ATOM 289 O HIS A 19 6.203 -8.347 -2.557 1.00 1.00 O ATOM 290 CB HIS A 19 7.675 -9.201 -0.316 1.00 1.00 C ATOM 291 CG HIS A 19 8.801 -9.387 0.692 1.00 1.00 C ATOM 292 ND1 HIS A 19 10.048 -9.379 0.334 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.692 -9.575 2.049 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.644 -9.562 1.479 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.894 -9.686 2.548 1.00 1.00 N ATOM 0 H HIS A 19 6.176 -7.481 1.166 1.00 1.00 H new ATOM 0 HA HIS A 19 8.335 -7.192 -0.919 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.762 -9.666 0.057 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.928 -9.700 -1.252 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.769 -9.623 2.608 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.721 -9.610 1.545 1.00 1.00 H new ATOM 0 HE2 HIS A 19 10.176 -9.831 3.517 1.00 1.00 H new ATOM 303 N SER A 20 5.700 -6.397 -1.683 1.00 1.00 N ATOM 304 CA SER A 20 4.657 -6.094 -2.722 1.00 1.00 C ATOM 305 C SER A 20 4.416 -4.604 -2.976 1.00 1.00 C ATOM 306 O SER A 20 3.397 -4.048 -2.586 1.00 1.00 O ATOM 307 CB SER A 20 3.323 -6.684 -2.324 1.00 1.00 C ATOM 308 OG SER A 20 3.489 -8.091 -2.199 1.00 1.00 O ATOM 0 H SER A 20 5.816 -5.667 -0.980 1.00 1.00 H new ATOM 0 HA SER A 20 5.057 -6.536 -3.635 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.981 -6.255 -1.382 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.565 -6.454 -3.073 1.00 1.00 H new ATOM 0 HG SER A 20 3.369 -8.514 -3.075 1.00 1.00 H new ATOM 314 N MET A 21 5.335 -3.959 -3.640 1.00 1.00 N ATOM 315 CA MET A 21 5.112 -2.506 -3.907 1.00 1.00 C ATOM 316 C MET A 21 3.811 -2.381 -4.706 1.00 1.00 C ATOM 317 O MET A 21 3.194 -1.339 -4.713 1.00 1.00 O ATOM 318 CB MET A 21 6.357 -1.949 -4.682 1.00 1.00 C ATOM 319 CG MET A 21 6.633 -2.666 -6.025 1.00 1.00 C ATOM 320 SD MET A 21 6.508 -1.638 -7.511 1.00 1.00 S ATOM 321 CE MET A 21 4.726 -1.366 -7.397 1.00 1.00 C ATOM 0 H MET A 21 6.203 -4.356 -4.000 1.00 1.00 H new ATOM 0 HA MET A 21 5.010 -1.921 -2.993 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.208 -0.886 -4.873 1.00 1.00 H new ATOM 0 HB3 MET A 21 7.238 -2.038 -4.046 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.634 -3.095 -5.987 1.00 1.00 H new ATOM 0 HG3 MET A 21 5.934 -3.497 -6.122 1.00 1.00 H new ATOM 0 HE1 MET A 21 4.388 -0.801 -8.266 1.00 1.00 H new ATOM 0 HE2 MET A 21 4.212 -2.327 -7.367 1.00 1.00 H new ATOM 0 HE3 MET A 21 4.501 -0.806 -6.490 1.00 1.00 H new HETATM 331 N DNP A 22 3.378 -3.439 -5.351 1.00 1.00 N HETATM 332 CA DNP A 22 2.108 -3.307 -6.137 1.00 1.00 C HETATM 333 CB DNP A 22 1.752 -4.624 -6.836 1.00 1.00 C HETATM 334 NG DNP A 22 1.488 -5.710 -5.829 1.00 1.00 N HETATM 335 C DNP A 22 0.915 -2.896 -5.314 1.00 1.00 C HETATM 336 O DNP A 22 -0.129 -2.739 -5.904 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.041 -6.534 -6.064 1.00 1.00 H new HETATM 0 HG2 DNP A 22 1.746 -5.382 -4.898 1.00 1.00 H new HETATM 0 HG1 DNP A 22 0.497 -5.952 -5.841 1.00 1.00 H new HETATM 0 HB3 DNP A 22 0.872 -4.482 -7.463 1.00 1.00 H new HETATM 0 HB2 DNP A 22 2.567 -4.923 -7.495 1.00 1.00 H new HETATM 0 HA DNP A 22 2.316 -2.516 -6.858 1.00 1.00 H new HETATM 0 H DNP A 22 3.879 -4.327 -5.337 1.00 1.00 H new ATOM 344 N TYR A 23 1.035 -2.771 -4.022 1.00 1.00 N ATOM 345 CA TYR A 23 -0.180 -2.329 -3.290 1.00 1.00 C ATOM 346 C TYR A 23 0.374 -1.125 -2.553 1.00 1.00 C ATOM 347 O TYR A 23 -0.071 -0.010 -2.724 1.00 1.00 O ATOM 348 CB TYR A 23 -0.672 -3.466 -2.329 1.00 1.00 C ATOM 349 CG TYR A 23 -0.750 -4.786 -3.114 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.412 -4.854 -4.324 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.155 -5.924 -2.624 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.476 -6.033 -5.031 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.215 -7.107 -3.331 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.875 -7.167 -4.540 1.00 1.00 C ATOM 355 OH TYR A 23 -0.944 -8.330 -5.272 1.00 1.00 O ATOM 0 H TYR A 23 1.873 -2.945 -3.467 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.054 -2.099 -3.899 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.012 -3.569 -1.486 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.649 -3.214 -1.917 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.887 -3.969 -4.721 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.364 -5.892 -1.677 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.000 -6.067 -5.975 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.259 -7.993 -2.934 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.472 -9.045 -4.796 1.00 1.00 H new ATOM 365 N ARG A 24 1.368 -1.371 -1.756 1.00 1.00 N ATOM 366 CA ARG A 24 2.030 -0.331 -0.961 1.00 1.00 C ATOM 367 C ARG A 24 2.455 0.911 -1.735 1.00 1.00 C ATOM 368 O ARG A 24 2.500 1.980 -1.170 1.00 1.00 O ATOM 369 CB ARG A 24 3.201 -1.005 -0.349 1.00 1.00 C ATOM 370 CG ARG A 24 3.930 -0.029 0.484 1.00 1.00 C ATOM 371 CD ARG A 24 4.455 -0.793 1.644 1.00 1.00 C ATOM 372 NE ARG A 24 5.815 -0.350 1.958 1.00 1.00 N ATOM 373 CZ ARG A 24 6.104 -0.059 3.187 1.00 1.00 C ATOM 374 NH1 ARG A 24 6.199 -1.066 4.002 1.00 1.00 N ATOM 375 NH2 ARG A 24 6.279 1.177 3.525 1.00 1.00 N ATOM 0 H ARG A 24 1.761 -2.303 -1.624 1.00 1.00 H new ATOM 0 HA ARG A 24 1.324 0.067 -0.232 1.00 1.00 H new ATOM 0 HB2 ARG A 24 2.876 -1.850 0.258 1.00 1.00 H new ATOM 0 HB3 ARG A 24 3.856 -1.403 -1.125 1.00 1.00 H new ATOM 0 HG2 ARG A 24 4.741 0.434 -0.078 1.00 1.00 H new ATOM 0 HG3 ARG A 24 3.270 0.774 0.812 1.00 1.00 H new ATOM 0 HD2 ARG A 24 3.807 -0.649 2.509 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.453 -1.860 1.419 1.00 1.00 H new ATOM 0 HE ARG A 24 6.520 -0.272 1.225 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.049 -2.015 3.660 1.00 1.00 H new ATOM 0 HH12 ARG A 24 6.424 -0.908 4.984 1.00 1.00 H new ATOM 0 HH21 ARG A 24 6.189 1.914 2.826 1.00 1.00 H new ATOM 0 HH22 ARG A 24 6.507 1.414 4.491 1.00 1.00 H new ATOM 389 N LEU A 25 2.744 0.743 -2.996 1.00 1.00 N ATOM 390 CA LEU A 25 3.193 1.897 -3.813 1.00 1.00 C ATOM 391 C LEU A 25 2.236 3.040 -3.897 1.00 1.00 C ATOM 392 O LEU A 25 2.467 4.095 -3.349 1.00 1.00 O ATOM 393 CB LEU A 25 3.485 1.372 -5.205 1.00 1.00 C ATOM 394 CG LEU A 25 4.007 2.508 -6.151 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.323 3.113 -5.600 1.00 1.00 C ATOM 396 CD2 LEU A 25 4.266 1.952 -7.556 1.00 1.00 C ATOM 0 H LEU A 25 2.687 -0.146 -3.493 1.00 1.00 H new ATOM 0 HA LEU A 25 4.070 2.316 -3.318 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.228 0.576 -5.146 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.581 0.933 -5.626 1.00 1.00 H new ATOM 0 HG LEU A 25 3.244 3.284 -6.198 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.670 3.900 -6.270 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.144 3.532 -4.610 1.00 1.00 H new ATOM 0 HD13 LEU A 25 6.082 2.333 -5.532 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.628 2.751 -8.203 1.00 1.00 H new ATOM 0 HD22 LEU A 25 5.015 1.162 -7.502 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.340 1.547 -7.964 1.00 1.00 H new ATOM 408 N SER A 26 1.187 2.783 -4.608 1.00 1.00 N ATOM 409 CA SER A 26 0.171 3.854 -4.758 1.00 1.00 C ATOM 410 C SER A 26 -1.207 3.275 -4.540 1.00 1.00 C ATOM 411 O SER A 26 -2.187 3.939 -4.821 1.00 1.00 O ATOM 412 CB SER A 26 0.297 4.474 -6.173 1.00 1.00 C ATOM 413 OG SER A 26 0.224 5.877 -5.919 1.00 1.00 O ATOM 0 H SER A 26 0.987 1.903 -5.083 1.00 1.00 H new ATOM 0 HA SER A 26 0.333 4.637 -4.017 1.00 1.00 H new ATOM 0 HB2 SER A 26 1.237 4.199 -6.651 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.505 4.141 -6.832 1.00 1.00 H new ATOM 0 HG SER A 26 -0.341 6.303 -6.597 1.00 1.00 H new ATOM 419 N PHE A 27 -1.260 2.061 -4.046 1.00 1.00 N ATOM 420 CA PHE A 27 -2.632 1.488 -3.827 1.00 1.00 C ATOM 421 C PHE A 27 -2.995 1.600 -2.346 1.00 1.00 C ATOM 422 O PHE A 27 -4.135 1.877 -2.019 1.00 1.00 O ATOM 423 CB PHE A 27 -2.644 0.034 -4.242 1.00 1.00 C ATOM 424 CG PHE A 27 -1.945 -0.132 -5.609 1.00 1.00 C ATOM 425 CD1 PHE A 27 -0.562 -0.049 -5.713 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.679 -0.375 -6.752 1.00 1.00 C ATOM 427 CE1 PHE A 27 0.073 -0.207 -6.913 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.037 -0.534 -7.960 1.00 1.00 C ATOM 429 CZ PHE A 27 -0.665 -0.450 -8.030 1.00 1.00 C ATOM 0 H PHE A 27 -0.467 1.470 -3.797 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.358 2.040 -4.424 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.138 -0.571 -3.490 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.671 -0.327 -4.303 1.00 1.00 H new ATOM 0 HD1 PHE A 27 0.024 0.145 -4.827 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.756 -0.440 -6.699 1.00 1.00 H new ATOM 0 HE1 PHE A 27 1.149 -0.140 -6.974 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.611 -0.725 -8.854 1.00 1.00 H new ATOM 0 HZ PHE A 27 -0.169 -0.578 -8.981 1.00 1.00 H new ATOM 439 N CYS A 28 -2.007 1.380 -1.517 1.00 1.00 N ATOM 440 CA CYS A 28 -2.188 1.452 -0.038 1.00 1.00 C ATOM 441 C CYS A 28 -1.345 2.648 0.442 1.00 1.00 C ATOM 442 O CYS A 28 -0.677 2.602 1.458 1.00 1.00 O ATOM 443 CB CYS A 28 -1.651 0.172 0.627 1.00 1.00 C ATOM 444 SG CYS A 28 -1.429 -1.321 -0.371 1.00 1.00 S ATOM 0 H CYS A 28 -1.059 1.148 -1.813 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.242 1.559 0.219 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.686 0.415 1.072 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.325 -0.079 1.446 1.00 1.00 H new ATOM 449 N ARG A 29 -1.423 3.678 -0.349 1.00 1.00 N ATOM 450 CA ARG A 29 -0.718 4.974 -0.120 1.00 1.00 C ATOM 451 C ARG A 29 -0.488 5.304 1.355 1.00 1.00 C ATOM 452 O ARG A 29 0.606 5.404 1.869 1.00 1.00 O ATOM 453 CB ARG A 29 -1.594 6.011 -0.789 1.00 1.00 C ATOM 454 CG ARG A 29 -1.134 6.198 -2.269 1.00 1.00 C ATOM 455 CD ARG A 29 -2.293 6.615 -3.203 1.00 1.00 C ATOM 456 NE ARG A 29 -1.725 7.132 -4.506 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.100 8.256 -5.057 1.00 1.00 C ATOM 458 NH1 ARG A 29 -1.495 9.362 -4.739 1.00 1.00 N ATOM 459 NH2 ARG A 29 -3.079 8.186 -5.909 1.00 1.00 N ATOM 0 H ARG A 29 -1.984 3.673 -1.201 1.00 1.00 H new ATOM 0 HA ARG A 29 0.290 4.937 -0.533 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.637 5.697 -0.757 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.529 6.958 -0.254 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.350 6.954 -2.309 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.698 5.267 -2.631 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -2.948 5.764 -3.391 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.900 7.385 -2.727 1.00 1.00 H new ATOM 0 HE ARG A 29 -1.013 6.575 -4.979 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -0.732 9.349 -4.063 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -1.784 10.242 -5.166 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -3.512 7.286 -6.116 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -3.415 9.031 -6.371 1.00 1.00 H new ATOM 473 N LYS A 30 -1.590 5.468 2.014 1.00 1.00 N ATOM 474 CA LYS A 30 -1.522 5.799 3.462 1.00 1.00 C ATOM 475 C LYS A 30 -1.522 4.458 4.172 1.00 1.00 C ATOM 476 O LYS A 30 -0.657 4.200 4.982 1.00 1.00 O ATOM 477 CB LYS A 30 -2.755 6.639 3.858 1.00 1.00 C ATOM 478 CG LYS A 30 -3.100 7.635 2.712 1.00 1.00 C ATOM 479 CD LYS A 30 -3.667 8.951 3.295 1.00 1.00 C ATOM 480 CE LYS A 30 -2.593 10.050 3.163 1.00 1.00 C ATOM 481 NZ LYS A 30 -1.280 9.551 3.660 1.00 1.00 N ATOM 0 H LYS A 30 -2.529 5.389 1.622 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.641 6.386 3.722 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.605 5.985 4.053 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.554 7.185 4.780 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.207 7.845 2.123 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.828 7.185 2.037 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.573 9.241 2.763 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.942 8.814 4.341 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.503 10.357 2.121 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.893 10.931 3.730 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -0.586 10.325 3.645 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -1.387 9.201 4.634 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -0.949 8.777 3.049 1.00 1.00 H new ATOM 495 N THR A 31 -2.490 3.650 3.836 1.00 1.00 N ATOM 496 CA THR A 31 -2.647 2.286 4.428 1.00 1.00 C ATOM 497 C THR A 31 -1.321 1.613 4.789 1.00 1.00 C ATOM 498 O THR A 31 -1.259 0.919 5.785 1.00 1.00 O ATOM 499 CB THR A 31 -3.443 1.399 3.423 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.805 1.702 3.674 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.427 -0.066 3.758 1.00 1.00 C ATOM 0 H THR A 31 -3.206 3.887 3.150 1.00 1.00 H new ATOM 0 HA THR A 31 -3.186 2.399 5.369 1.00 1.00 H new ATOM 0 HB THR A 31 -3.026 1.581 2.432 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.373 1.178 3.072 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.002 -0.616 3.013 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.399 -0.427 3.762 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.869 -0.219 4.743 1.00 1.00 H new ATOM 509 N CYS A 32 -0.308 1.823 3.988 1.00 1.00 N ATOM 510 CA CYS A 32 1.015 1.189 4.281 1.00 1.00 C ATOM 511 C CYS A 32 1.969 2.251 4.784 1.00 1.00 C ATOM 512 O CYS A 32 2.792 1.990 5.642 1.00 1.00 O ATOM 513 CB CYS A 32 1.568 0.543 3.012 1.00 1.00 C ATOM 514 SG CYS A 32 1.424 -1.265 2.957 1.00 1.00 S ATOM 0 H CYS A 32 -0.338 2.402 3.149 1.00 1.00 H new ATOM 0 HA CYS A 32 0.897 0.418 5.043 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.047 0.962 2.151 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.619 0.813 2.911 1.00 1.00 H new ATOM 519 N GLY A 33 1.844 3.419 4.225 1.00 1.00 N ATOM 520 CA GLY A 33 2.736 4.526 4.670 1.00 1.00 C ATOM 521 C GLY A 33 3.723 4.977 3.626 1.00 1.00 C ATOM 522 O GLY A 33 4.898 5.106 3.905 1.00 1.00 O ATOM 0 H GLY A 33 1.176 3.655 3.492 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.122 5.377 4.966 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.283 4.204 5.556 1.00 1.00 H new ATOM 526 N THR A 34 3.222 5.190 2.446 1.00 1.00 N ATOM 527 CA THR A 34 4.095 5.655 1.335 1.00 1.00 C ATOM 528 C THR A 34 3.907 7.175 1.278 1.00 1.00 C ATOM 529 O THR A 34 4.834 7.892 0.956 1.00 1.00 O ATOM 530 CB THR A 34 3.664 4.961 0.006 1.00 1.00 C ATOM 531 OG1 THR A 34 2.420 4.320 0.266 1.00 1.00 O ATOM 532 CG2 THR A 34 4.629 3.794 -0.267 1.00 1.00 C ATOM 0 H THR A 34 2.240 5.062 2.200 1.00 1.00 H new ATOM 0 HA THR A 34 5.145 5.405 1.487 1.00 1.00 H new ATOM 0 HB THR A 34 3.636 5.686 -0.807 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.443 3.406 -0.088 1.00 1.00 H new ATOM 0 HG21 THR A 34 4.344 3.295 -1.193 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.646 4.176 -0.359 1.00 1.00 H new ATOM 0 HG23 THR A 34 4.582 3.083 0.557 1.00 1.00 H new ATOM 540 N CYS A 35 2.725 7.643 1.567 1.00 1.00 N ATOM 541 CA CYS A 35 2.422 9.082 1.563 1.00 1.00 C ATOM 542 C CYS A 35 1.416 9.339 2.710 1.00 1.00 C ATOM 543 O CYS A 35 0.943 8.367 3.281 1.00 1.00 O ATOM 544 CB CYS A 35 1.843 9.383 0.235 1.00 1.00 C ATOM 545 SG CYS A 35 0.557 8.256 -0.348 1.00 1.00 S ATOM 546 OXT CYS A 35 1.110 10.485 2.989 1.00 1.00 O ATOM 0 H CYS A 35 1.931 7.053 1.815 1.00 1.00 H new ATOM 0 HA CYS A 35 3.293 9.717 1.723 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.429 10.391 0.262 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.650 9.390 -0.497 1.00 1.00 H new TER 551 CYS A 35