USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 355 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 12 CYS SG : rot 150:sc= 0.927 USER MOD Set 1.2: A 15 CYS SG : rot -53:sc= 0.921 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.76 X(o=0.19,f=-0.29) USER MOD Set 1.4: A 35 CYS SG : rot 125:sc= 0.0993 USER MOD Set 2.1: A 24 CYS SG : rot 142:sc= 2.23 USER MOD Set 2.2: A 26 THR OG1 : rot 72:sc= 1.22 USER MOD Set 2.3: A 27 CYS SG : rot -53:sc= 1.51 USER MOD Set 2.4: A 50 CYS SG : rot -136:sc= 1.37 USER MOD Set 2.5: A 53 CYS SG : rot 86:sc= 0.209 USER MOD Single : A 13 SER OG : rot 170:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl -102:sc= 0 (180deg=-1.18) USER MOD Single : A 28 SER OG : rot 56:sc= 0.239 USER MOD Single : A 31 TYR OH : rot -30:sc= -0.473 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 144:sc= -0.0317 (180deg=-1.89!) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.772 1.010 6.365 1.00 0.00 N ATOM 84 CA GLU A 9 -6.843 2.282 5.656 1.00 0.00 C ATOM 85 C GLU A 9 -7.782 2.184 4.457 1.00 0.00 C ATOM 86 O GLU A 9 -8.415 1.152 4.233 1.00 0.00 O ATOM 87 CB GLU A 9 -5.450 2.713 5.193 1.00 0.00 C ATOM 88 CG GLU A 9 -4.379 2.554 6.259 1.00 0.00 C ATOM 89 CD GLU A 9 -3.016 3.029 5.792 1.00 0.00 C ATOM 90 OE1 GLU A 9 -2.938 3.623 4.697 1.00 0.00 O ATOM 91 OE2 GLU A 9 -2.029 2.807 6.524 1.00 0.00 O ATOM 0 HA GLU A 9 -7.236 3.030 6.344 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.170 2.127 4.318 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.487 3.756 4.880 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.670 3.114 7.148 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.314 1.506 6.550 1.00 0.00 H new ATOM 98 N ASP A 10 -7.866 3.266 3.689 1.00 0.00 N ATOM 99 CA ASP A 10 -8.726 3.303 2.512 1.00 0.00 C ATOM 100 C ASP A 10 -8.246 4.358 1.521 1.00 0.00 C ATOM 101 O ASP A 10 -9.045 4.957 0.800 1.00 0.00 O ATOM 102 CB ASP A 10 -10.172 3.588 2.920 1.00 0.00 C ATOM 103 CG ASP A 10 -10.838 2.391 3.570 1.00 0.00 C ATOM 104 OD1 ASP A 10 -10.729 2.251 4.807 1.00 0.00 O ATOM 105 OD2 ASP A 10 -11.468 1.595 2.843 1.00 0.00 O ATOM 0 H ASP A 10 -7.349 4.128 3.861 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.679 2.328 2.027 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.192 4.431 3.611 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.743 3.884 2.040 1.00 0.00 H new ATOM 110 N PHE A 11 -6.937 4.583 1.492 1.00 0.00 N ATOM 111 CA PHE A 11 -6.350 5.568 0.591 1.00 0.00 C ATOM 112 C PHE A 11 -4.967 5.122 0.124 1.00 0.00 C ATOM 113 O PHE A 11 -4.183 4.576 0.900 1.00 0.00 O ATOM 114 CB PHE A 11 -6.252 6.929 1.284 1.00 0.00 C ATOM 115 CG PHE A 11 -7.514 7.334 1.991 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.606 7.799 1.277 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.608 7.248 3.371 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.767 8.172 1.925 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.767 7.620 4.025 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.849 8.082 3.301 1.00 0.00 C ATOM 0 H PHE A 11 -6.262 4.097 2.082 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.997 5.657 -0.281 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.434 6.903 2.004 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.001 7.688 0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.549 7.871 0.201 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.766 6.886 3.942 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.611 8.534 1.356 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.827 7.550 5.101 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.757 8.372 3.809 1.00 0.00 H new ATOM 130 N CYS A 12 -4.676 5.359 -1.151 1.00 0.00 N ATOM 131 CA CYS A 12 -3.390 4.982 -1.725 1.00 0.00 C ATOM 132 C CYS A 12 -2.239 5.523 -0.882 1.00 0.00 C ATOM 133 O CYS A 12 -2.277 6.663 -0.418 1.00 0.00 O ATOM 134 CB CYS A 12 -3.275 5.502 -3.159 1.00 0.00 C ATOM 135 SG CYS A 12 -1.771 4.956 -4.030 1.00 0.00 S ATOM 0 H CYS A 12 -5.314 5.811 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.330 3.894 -1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.148 5.175 -3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.297 6.592 -3.142 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.018 4.857 -5.302 1.00 0.00 H new ATOM 140 N SER A 13 -1.215 4.697 -0.688 1.00 0.00 N ATOM 141 CA SER A 13 -0.054 5.091 0.102 1.00 0.00 C ATOM 142 C SER A 13 1.055 5.633 -0.795 1.00 0.00 C ATOM 143 O SER A 13 2.236 5.376 -0.564 1.00 0.00 O ATOM 144 CB SER A 13 0.465 3.902 0.913 1.00 0.00 C ATOM 145 OG SER A 13 0.828 4.298 2.224 1.00 0.00 O ATOM 0 H SER A 13 -1.166 3.751 -1.067 1.00 0.00 H new ATOM 0 HA SER A 13 -0.362 5.881 0.786 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.302 3.129 0.963 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.327 3.464 0.410 1.00 0.00 H new ATOM 0 HG SER A 13 1.002 3.503 2.770 1.00 0.00 H new ATOM 151 N VAL A 14 0.664 6.384 -1.820 1.00 0.00 N ATOM 152 CA VAL A 14 1.624 6.963 -2.752 1.00 0.00 C ATOM 153 C VAL A 14 1.109 8.279 -3.324 1.00 0.00 C ATOM 154 O VAL A 14 1.837 9.270 -3.384 1.00 0.00 O ATOM 155 CB VAL A 14 1.933 5.998 -3.912 1.00 0.00 C ATOM 156 CG1 VAL A 14 2.910 6.633 -4.889 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.478 4.682 -3.378 1.00 0.00 C ATOM 0 H VAL A 14 -0.310 6.605 -2.026 1.00 0.00 H new ATOM 0 HA VAL A 14 2.539 7.148 -2.189 1.00 0.00 H new ATOM 0 HB VAL A 14 1.006 5.791 -4.447 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.116 5.936 -5.702 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.476 7.547 -5.295 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.839 6.872 -4.371 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.691 4.012 -4.211 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.395 4.868 -2.818 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.739 4.222 -2.722 1.00 0.00 H new ATOM 167 N CYS A 15 -0.152 8.282 -3.744 1.00 0.00 N ATOM 168 CA CYS A 15 -0.767 9.476 -4.311 1.00 0.00 C ATOM 169 C CYS A 15 -1.918 9.963 -3.437 1.00 0.00 C ATOM 170 O CYS A 15 -2.274 11.142 -3.461 1.00 0.00 O ATOM 171 CB CYS A 15 -1.272 9.191 -5.727 1.00 0.00 C ATOM 172 SG CYS A 15 -2.623 7.970 -5.802 1.00 0.00 S ATOM 0 H CYS A 15 -0.768 7.470 -3.702 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.010 10.259 -4.353 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.615 10.124 -6.174 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.440 8.834 -6.333 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.268 6.890 -5.171 1.00 0.00 H new ATOM 177 N ARG A 16 -2.497 9.048 -2.666 1.00 0.00 N ATOM 178 CA ARG A 16 -3.608 9.384 -1.784 1.00 0.00 C ATOM 179 C ARG A 16 -4.818 9.850 -2.588 1.00 0.00 C ATOM 180 O ARG A 16 -5.085 11.048 -2.691 1.00 0.00 O ATOM 181 CB ARG A 16 -3.190 10.472 -0.793 1.00 0.00 C ATOM 182 CG ARG A 16 -1.842 10.216 -0.140 1.00 0.00 C ATOM 183 CD ARG A 16 -1.492 11.306 0.861 1.00 0.00 C ATOM 184 NE ARG A 16 -2.453 11.371 1.959 1.00 0.00 N ATOM 185 CZ ARG A 16 -2.348 12.216 2.979 1.00 0.00 C ATOM 186 NH1 ARG A 16 -1.330 13.063 3.040 1.00 0.00 N ATOM 187 NH2 ARG A 16 -3.262 12.214 3.940 1.00 0.00 N ATOM 0 H ARG A 16 -2.215 8.068 -2.634 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.885 8.486 -1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.157 11.430 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.950 10.556 -0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.858 9.249 0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.069 10.163 -0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.495 11.123 1.262 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.459 12.269 0.351 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.248 10.733 1.942 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.625 13.067 2.303 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.252 13.711 3.824 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.046 11.563 3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.181 12.863 4.723 1.00 0.00 H new ATOM 201 N LYS A 17 -5.547 8.896 -3.158 1.00 0.00 N ATOM 202 CA LYS A 17 -6.729 9.207 -3.953 1.00 0.00 C ATOM 203 C LYS A 17 -7.829 8.177 -3.718 1.00 0.00 C ATOM 204 O LYS A 17 -7.553 7.031 -3.361 1.00 0.00 O ATOM 205 CB LYS A 17 -6.371 9.258 -5.439 1.00 0.00 C ATOM 206 CG LYS A 17 -5.926 10.631 -5.912 1.00 0.00 C ATOM 207 CD LYS A 17 -5.227 10.558 -7.259 1.00 0.00 C ATOM 208 CE LYS A 17 -6.206 10.754 -8.407 1.00 0.00 C ATOM 209 NZ LYS A 17 -6.133 9.641 -9.393 1.00 0.00 N ATOM 0 H LYS A 17 -5.339 7.900 -3.084 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.099 10.184 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.576 8.540 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.236 8.945 -6.023 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.791 11.289 -5.986 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.253 11.070 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.450 11.320 -7.308 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.733 9.592 -7.362 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.220 10.824 -8.012 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.994 11.698 -8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.815 9.811 -10.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.173 9.590 -9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.361 8.743 -8.920 1.00 0.00 H new ATOM 223 N SER A 18 -9.075 8.591 -3.923 1.00 0.00 N ATOM 224 CA SER A 18 -10.216 7.704 -3.732 1.00 0.00 C ATOM 225 C SER A 18 -10.302 6.678 -4.859 1.00 0.00 C ATOM 226 O SER A 18 -9.483 6.678 -5.777 1.00 0.00 O ATOM 227 CB SER A 18 -11.513 8.513 -3.665 1.00 0.00 C ATOM 228 OG SER A 18 -11.952 8.881 -4.961 1.00 0.00 O ATOM 0 H SER A 18 -9.320 9.535 -4.221 1.00 0.00 H new ATOM 0 HA SER A 18 -10.078 7.173 -2.790 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.286 7.926 -3.169 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.356 9.408 -3.063 1.00 0.00 H new ATOM 0 HG SER A 18 -12.783 9.395 -4.891 1.00 0.00 H new ATOM 234 N GLY A 19 -11.300 5.804 -4.780 1.00 0.00 N ATOM 235 CA GLY A 19 -11.476 4.784 -5.798 1.00 0.00 C ATOM 236 C GLY A 19 -11.210 3.388 -5.272 1.00 0.00 C ATOM 237 O GLY A 19 -11.369 3.127 -4.080 1.00 0.00 O ATOM 0 H GLY A 19 -11.990 5.784 -4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.493 4.835 -6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.805 4.988 -6.633 1.00 0.00 H new ATOM 241 N GLN A 20 -10.806 2.488 -6.163 1.00 0.00 N ATOM 242 CA GLN A 20 -10.521 1.110 -5.781 1.00 0.00 C ATOM 243 C GLN A 20 -9.056 0.946 -5.389 1.00 0.00 C ATOM 244 O GLN A 20 -8.158 1.397 -6.101 1.00 0.00 O ATOM 245 CB GLN A 20 -10.864 0.159 -6.928 1.00 0.00 C ATOM 246 CG GLN A 20 -12.358 -0.008 -7.154 1.00 0.00 C ATOM 247 CD GLN A 20 -12.837 0.681 -8.417 1.00 0.00 C ATOM 248 OE1 GLN A 20 -13.445 1.751 -8.362 1.00 0.00 O ATOM 249 NE2 GLN A 20 -12.566 0.070 -9.564 1.00 0.00 N ATOM 0 H GLN A 20 -10.669 2.688 -7.154 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.139 0.864 -4.918 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.405 0.529 -7.845 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.425 -0.817 -6.723 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.597 -1.070 -7.211 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.899 0.395 -6.297 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.060 -0.815 -9.563 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.864 0.486 -10.446 1.00 0.00 H new ATOM 258 N LEU A 21 -8.821 0.298 -4.254 1.00 0.00 N ATOM 259 CA LEU A 21 -7.464 0.074 -3.767 1.00 0.00 C ATOM 260 C LEU A 21 -7.249 -1.393 -3.410 1.00 0.00 C ATOM 261 O LEU A 21 -8.175 -2.081 -2.977 1.00 0.00 O ATOM 262 CB LEU A 21 -7.188 0.953 -2.546 1.00 0.00 C ATOM 263 CG LEU A 21 -6.436 2.257 -2.814 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.850 3.328 -1.817 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.932 2.027 -2.758 1.00 0.00 C ATOM 0 H LEU A 21 -9.552 -0.082 -3.653 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.770 0.341 -4.564 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.141 1.196 -2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.616 0.369 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.694 2.603 -3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.304 4.248 -2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.920 3.513 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.623 2.991 -0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.413 2.966 -2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.657 1.657 -1.770 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.648 1.293 -3.512 1.00 0.00 H new ATOM 277 N LEU A 22 -6.021 -1.867 -3.593 1.00 0.00 N ATOM 278 CA LEU A 22 -5.683 -3.253 -3.288 1.00 0.00 C ATOM 279 C LEU A 22 -5.349 -3.419 -1.809 1.00 0.00 C ATOM 280 O LEU A 22 -4.921 -2.473 -1.149 1.00 0.00 O ATOM 281 CB LEU A 22 -4.500 -3.709 -4.144 1.00 0.00 C ATOM 282 CG LEU A 22 -4.430 -5.206 -4.450 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.653 -5.646 -5.240 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.154 -5.536 -5.210 1.00 0.00 C ATOM 0 H LEU A 22 -5.243 -1.312 -3.951 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.550 -3.872 -3.517 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.531 -3.166 -5.089 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.579 -3.418 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.417 -5.751 -3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.586 -6.714 -5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.553 -5.445 -4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.697 -5.095 -6.179 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.121 -6.605 -5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.136 -4.982 -6.149 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.289 -5.257 -4.608 1.00 0.00 H new ATOM 296 N MET A 23 -5.547 -4.629 -1.296 1.00 0.00 N ATOM 297 CA MET A 23 -5.264 -4.921 0.104 1.00 0.00 C ATOM 298 C MET A 23 -4.193 -5.999 0.230 1.00 0.00 C ATOM 299 O MET A 23 -4.110 -6.905 -0.600 1.00 0.00 O ATOM 300 CB MET A 23 -6.539 -5.366 0.823 1.00 0.00 C ATOM 301 CG MET A 23 -7.594 -4.275 0.921 1.00 0.00 C ATOM 302 SD MET A 23 -8.258 -4.100 2.588 1.00 0.00 S ATOM 303 CE MET A 23 -8.714 -2.368 2.591 1.00 0.00 C ATOM 0 H MET A 23 -5.902 -5.423 -1.829 1.00 0.00 H new ATOM 0 HA MET A 23 -4.892 -4.009 0.570 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.962 -6.223 0.299 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.281 -5.702 1.827 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.160 -3.326 0.605 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.408 -4.499 0.231 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.961 -1.795 3.132 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.777 -2.007 1.565 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.681 -2.247 3.078 1.00 0.00 H new ATOM 313 N CYS A 24 -3.375 -5.896 1.272 1.00 0.00 N ATOM 314 CA CYS A 24 -2.308 -6.862 1.506 1.00 0.00 C ATOM 315 C CYS A 24 -2.806 -8.027 2.356 1.00 0.00 C ATOM 316 O CYS A 24 -3.644 -7.850 3.240 1.00 0.00 O ATOM 317 CB CYS A 24 -1.121 -6.186 2.193 1.00 0.00 C ATOM 318 SG CYS A 24 0.298 -7.291 2.486 1.00 0.00 S ATOM 0 H CYS A 24 -3.431 -5.153 1.968 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.986 -7.251 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.793 -5.345 1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.452 -5.777 3.147 1.00 0.00 H new ATOM 0 HG CYS A 24 1.404 -6.640 2.283 1.00 0.00 H new ATOM 323 N ASP A 25 -2.285 -9.218 2.081 1.00 0.00 N ATOM 324 CA ASP A 25 -2.675 -10.412 2.821 1.00 0.00 C ATOM 325 C ASP A 25 -1.694 -10.694 3.955 1.00 0.00 C ATOM 326 O ASP A 25 -1.305 -11.840 4.185 1.00 0.00 O ATOM 327 CB ASP A 25 -2.749 -11.618 1.883 1.00 0.00 C ATOM 328 CG ASP A 25 -3.757 -12.651 2.346 1.00 0.00 C ATOM 329 OD1 ASP A 25 -4.069 -12.675 3.555 1.00 0.00 O ATOM 330 OD2 ASP A 25 -4.235 -13.435 1.499 1.00 0.00 O ATOM 0 H ASP A 25 -1.592 -9.382 1.351 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.660 -10.236 3.253 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.014 -11.280 0.881 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.765 -12.081 1.813 1.00 0.00 H new ATOM 335 N THR A 26 -1.294 -9.641 4.661 1.00 0.00 N ATOM 336 CA THR A 26 -0.357 -9.774 5.768 1.00 0.00 C ATOM 337 C THR A 26 -0.398 -8.548 6.674 1.00 0.00 C ATOM 338 O THR A 26 -0.837 -8.627 7.822 1.00 0.00 O ATOM 339 CB THR A 26 1.084 -9.977 5.264 1.00 0.00 C ATOM 340 OG1 THR A 26 1.108 -9.965 3.832 1.00 0.00 O ATOM 341 CG2 THR A 26 1.657 -11.290 5.775 1.00 0.00 C ATOM 0 H THR A 26 -1.605 -8.686 4.485 1.00 0.00 H new ATOM 0 HA THR A 26 -0.663 -10.653 6.336 1.00 0.00 H new ATOM 0 HB THR A 26 1.697 -9.160 5.644 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.962 -9.051 3.510 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.675 -11.411 5.406 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.665 -11.284 6.865 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.042 -12.118 5.421 1.00 0.00 H new ATOM 349 N CYS A 27 0.061 -7.416 6.151 1.00 0.00 N ATOM 350 CA CYS A 27 0.076 -6.173 6.912 1.00 0.00 C ATOM 351 C CYS A 27 -1.238 -5.415 6.743 1.00 0.00 C ATOM 352 O CYS A 27 -2.205 -5.943 6.194 1.00 0.00 O ATOM 353 CB CYS A 27 1.246 -5.293 6.468 1.00 0.00 C ATOM 354 SG CYS A 27 1.060 -4.598 4.795 1.00 0.00 S ATOM 0 H CYS A 27 0.428 -7.334 5.203 1.00 0.00 H new ATOM 0 HA CYS A 27 0.197 -6.423 7.966 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.362 -4.475 7.179 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.163 -5.880 6.506 1.00 0.00 H new ATOM 0 HG CYS A 27 0.809 -5.556 3.953 1.00 0.00 H new ATOM 359 N SER A 28 -1.264 -4.174 7.218 1.00 0.00 N ATOM 360 CA SER A 28 -2.459 -3.344 7.123 1.00 0.00 C ATOM 361 C SER A 28 -2.184 -2.089 6.301 1.00 0.00 C ATOM 362 O SER A 28 -2.071 -0.990 6.845 1.00 0.00 O ATOM 363 CB SER A 28 -2.949 -2.956 8.519 1.00 0.00 C ATOM 364 OG SER A 28 -1.902 -2.387 9.287 1.00 0.00 O ATOM 0 H SER A 28 -0.471 -3.721 7.673 1.00 0.00 H new ATOM 0 HA SER A 28 -3.235 -3.923 6.622 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.771 -2.245 8.435 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.341 -3.837 9.028 1.00 0.00 H new ATOM 0 HG SER A 28 -1.523 -1.621 8.807 1.00 0.00 H new ATOM 370 N ARG A 29 -2.079 -2.261 4.987 1.00 0.00 N ATOM 371 CA ARG A 29 -1.816 -1.143 4.089 1.00 0.00 C ATOM 372 C ARG A 29 -2.455 -1.381 2.724 1.00 0.00 C ATOM 373 O ARG A 29 -2.624 -2.523 2.296 1.00 0.00 O ATOM 374 CB ARG A 29 -0.309 -0.932 3.929 1.00 0.00 C ATOM 375 CG ARG A 29 0.430 -0.797 5.250 1.00 0.00 C ATOM 376 CD ARG A 29 1.897 -0.460 5.035 1.00 0.00 C ATOM 377 NE ARG A 29 2.091 0.947 4.693 1.00 0.00 N ATOM 378 CZ ARG A 29 1.983 1.939 5.570 1.00 0.00 C ATOM 379 NH1 ARG A 29 1.685 1.679 6.836 1.00 0.00 N ATOM 380 NH2 ARG A 29 2.173 3.193 5.182 1.00 0.00 N ATOM 0 H ARG A 29 -2.172 -3.164 4.521 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.256 -0.247 4.526 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.110 -1.770 3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.137 -0.036 3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.039 -0.019 5.853 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.348 -1.728 5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.459 -0.694 5.939 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.300 -1.086 4.238 1.00 0.00 H new ATOM 0 HE ARG A 29 2.322 1.181 3.727 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.538 0.716 7.138 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.603 2.442 7.508 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.402 3.397 4.209 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.090 3.954 5.856 1.00 0.00 H new ATOM 394 N VAL A 30 -2.808 -0.294 2.044 1.00 0.00 N ATOM 395 CA VAL A 30 -3.428 -0.384 0.728 1.00 0.00 C ATOM 396 C VAL A 30 -2.579 0.315 -0.328 1.00 0.00 C ATOM 397 O VAL A 30 -1.907 1.306 -0.043 1.00 0.00 O ATOM 398 CB VAL A 30 -4.839 0.234 0.728 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.737 -0.485 1.723 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.768 1.721 1.039 1.00 0.00 C ATOM 0 H VAL A 30 -2.675 0.659 2.383 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.504 -1.444 0.486 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.270 0.114 -0.266 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.729 -0.035 1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.812 -1.538 1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.314 -0.399 2.724 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.773 2.142 1.035 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.318 1.866 2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.162 2.222 0.284 1.00 0.00 H new ATOM 410 N TYR A 31 -2.615 -0.207 -1.549 1.00 0.00 N ATOM 411 CA TYR A 31 -1.847 0.366 -2.648 1.00 0.00 C ATOM 412 C TYR A 31 -2.590 0.208 -3.972 1.00 0.00 C ATOM 413 O TYR A 31 -3.125 -0.859 -4.274 1.00 0.00 O ATOM 414 CB TYR A 31 -0.473 -0.300 -2.739 1.00 0.00 C ATOM 415 CG TYR A 31 0.304 -0.266 -1.443 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.055 0.849 -1.089 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.288 -1.348 -0.571 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.767 0.885 0.094 1.00 0.00 C ATOM 419 CE2 TYR A 31 0.996 -1.320 0.615 1.00 0.00 C ATOM 420 CZ TYR A 31 1.734 -0.202 0.943 1.00 0.00 C ATOM 421 OH TYR A 31 2.441 -0.171 2.123 1.00 0.00 O ATOM 0 H TYR A 31 -3.168 -1.026 -1.803 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.715 1.430 -2.450 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.601 -1.337 -3.049 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.110 0.195 -3.516 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.082 1.702 -1.751 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.288 -2.226 -0.825 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.346 1.759 0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.972 -2.169 1.282 1.00 0.00 H new ATOM 0 HH TYR A 31 3.235 0.393 2.014 1.00 0.00 H new ATOM 431 N HIS A 32 -2.618 1.280 -4.758 1.00 0.00 N ATOM 432 CA HIS A 32 -3.293 1.262 -6.051 1.00 0.00 C ATOM 433 C HIS A 32 -2.726 0.163 -6.945 1.00 0.00 C ATOM 434 O HIS A 32 -1.819 -0.569 -6.547 1.00 0.00 O ATOM 435 CB HIS A 32 -3.155 2.619 -6.741 1.00 0.00 C ATOM 436 CG HIS A 32 -4.247 3.583 -6.391 1.00 0.00 C ATOM 437 ND1 HIS A 32 -4.079 4.951 -6.413 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.528 3.369 -6.010 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.208 5.537 -6.059 1.00 0.00 C ATOM 440 NE2 HIS A 32 -6.104 4.599 -5.810 1.00 0.00 N ATOM 0 H HIS A 32 -2.181 2.171 -4.522 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.349 1.056 -5.879 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.194 3.058 -6.472 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.146 2.469 -7.821 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.008 2.409 -5.886 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.371 6.602 -5.986 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.067 4.762 -5.517 1.00 0.00 H new ATOM 448 N LEU A 33 -3.267 0.053 -8.153 1.00 0.00 N ATOM 449 CA LEU A 33 -2.815 -0.957 -9.104 1.00 0.00 C ATOM 450 C LEU A 33 -1.694 -0.414 -9.984 1.00 0.00 C ATOM 451 O LEU A 33 -0.877 -1.173 -10.505 1.00 0.00 O ATOM 452 CB LEU A 33 -3.983 -1.423 -9.976 1.00 0.00 C ATOM 453 CG LEU A 33 -4.879 -2.507 -9.374 1.00 0.00 C ATOM 454 CD1 LEU A 33 -6.039 -2.819 -10.307 1.00 0.00 C ATOM 455 CD2 LEU A 33 -4.073 -3.764 -9.083 1.00 0.00 C ATOM 0 H LEU A 33 -4.019 0.650 -8.497 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.429 -1.806 -8.539 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.602 -0.558 -10.212 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.581 -1.794 -10.919 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.286 -2.135 -8.434 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.666 -3.592 -9.862 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.632 -1.918 -10.465 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.652 -3.171 -11.263 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.726 -4.524 -8.655 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.637 -4.139 -10.009 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.277 -3.530 -8.376 1.00 0.00 H new ATOM 467 N ASP A 34 -1.661 0.904 -10.144 1.00 0.00 N ATOM 468 CA ASP A 34 -0.638 1.550 -10.958 1.00 0.00 C ATOM 469 C ASP A 34 0.449 2.163 -10.081 1.00 0.00 C ATOM 470 O ASP A 34 1.562 2.420 -10.541 1.00 0.00 O ATOM 471 CB ASP A 34 -1.265 2.629 -11.843 1.00 0.00 C ATOM 472 CG ASP A 34 -1.869 2.059 -13.111 1.00 0.00 C ATOM 473 OD1 ASP A 34 -1.227 1.189 -13.736 1.00 0.00 O ATOM 474 OD2 ASP A 34 -2.985 2.482 -13.478 1.00 0.00 O ATOM 0 H ASP A 34 -2.331 1.546 -9.721 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.182 0.790 -11.593 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.037 3.153 -11.280 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.506 3.366 -12.105 1.00 0.00 H new ATOM 479 N CYS A 35 0.119 2.395 -8.815 1.00 0.00 N ATOM 480 CA CYS A 35 1.065 2.979 -7.872 1.00 0.00 C ATOM 481 C CYS A 35 1.734 1.896 -7.031 1.00 0.00 C ATOM 482 O CYS A 35 1.659 1.913 -5.802 1.00 0.00 O ATOM 483 CB CYS A 35 0.355 3.982 -6.960 1.00 0.00 C ATOM 484 SG CYS A 35 -0.719 5.159 -7.843 1.00 0.00 S ATOM 0 H CYS A 35 -0.797 2.187 -8.418 1.00 0.00 H new ATOM 0 HA CYS A 35 1.835 3.498 -8.443 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.245 3.434 -6.233 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.104 4.541 -6.399 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.922 5.101 -7.353 1.00 0.00 H new ATOM 489 N LEU A 36 2.388 0.954 -7.702 1.00 0.00 N ATOM 490 CA LEU A 36 3.072 -0.138 -7.018 1.00 0.00 C ATOM 491 C LEU A 36 4.558 -0.149 -7.359 1.00 0.00 C ATOM 492 O LEU A 36 5.042 0.708 -8.099 1.00 0.00 O ATOM 493 CB LEU A 36 2.440 -1.479 -7.398 1.00 0.00 C ATOM 494 CG LEU A 36 1.134 -1.831 -6.685 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.600 -3.167 -7.179 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.341 -1.863 -5.177 1.00 0.00 C ATOM 0 H LEU A 36 2.459 0.924 -8.719 1.00 0.00 H new ATOM 0 HA LEU A 36 2.966 0.016 -5.944 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.256 -1.480 -8.472 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.164 -2.269 -7.198 1.00 0.00 H new ATOM 0 HG LEU A 36 0.398 -1.060 -6.915 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.330 -3.401 -6.661 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.413 -3.110 -8.251 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.333 -3.948 -6.979 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.401 -2.115 -4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.093 -2.612 -4.929 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.678 -0.884 -4.835 1.00 0.00 H new ATOM 508 N ASP A 37 5.278 -1.125 -6.816 1.00 0.00 N ATOM 509 CA ASP A 37 6.709 -1.249 -7.065 1.00 0.00 C ATOM 510 C ASP A 37 7.145 -2.710 -7.013 1.00 0.00 C ATOM 511 O ASP A 37 7.404 -3.268 -5.947 1.00 0.00 O ATOM 512 CB ASP A 37 7.500 -0.432 -6.042 1.00 0.00 C ATOM 513 CG ASP A 37 8.920 -0.157 -6.494 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.457 -0.961 -7.284 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.496 0.862 -6.056 1.00 0.00 O ATOM 0 H ASP A 37 4.894 -1.842 -6.200 1.00 0.00 H new ATOM 0 HA ASP A 37 6.913 -0.862 -8.063 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.989 0.514 -5.864 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.521 -0.967 -5.092 1.00 0.00 H new ATOM 520 N PRO A 38 7.227 -3.346 -8.191 1.00 0.00 N ATOM 521 CA PRO A 38 6.920 -2.692 -9.467 1.00 0.00 C ATOM 522 C PRO A 38 5.433 -2.391 -9.621 1.00 0.00 C ATOM 523 O PRO A 38 4.595 -2.870 -8.856 1.00 0.00 O ATOM 524 CB PRO A 38 7.368 -3.719 -10.509 1.00 0.00 C ATOM 525 CG PRO A 38 7.287 -5.031 -9.808 1.00 0.00 C ATOM 526 CD PRO A 38 7.624 -4.752 -8.369 1.00 0.00 C ATOM 0 HA PRO A 38 7.417 -1.726 -9.560 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.723 -3.699 -11.387 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.382 -3.516 -10.854 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.290 -5.461 -9.899 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.984 -5.748 -10.240 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.079 -5.412 -7.694 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.686 -4.898 -8.170 1.00 0.00 H new ATOM 534 N PRO A 39 5.094 -1.579 -10.633 1.00 0.00 N ATOM 535 CA PRO A 39 3.706 -1.198 -10.912 1.00 0.00 C ATOM 536 C PRO A 39 2.879 -2.364 -11.442 1.00 0.00 C ATOM 537 O PRO A 39 3.418 -3.304 -12.029 1.00 0.00 O ATOM 538 CB PRO A 39 3.845 -0.111 -11.981 1.00 0.00 C ATOM 539 CG PRO A 39 5.145 -0.401 -12.650 1.00 0.00 C ATOM 540 CD PRO A 39 6.040 -0.972 -11.585 1.00 0.00 C ATOM 0 HA PRO A 39 3.186 -0.867 -10.013 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.018 -0.146 -12.691 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.842 0.884 -11.536 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.013 -1.108 -13.469 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.575 0.505 -13.077 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.729 -1.711 -11.993 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.645 -0.199 -11.112 1.00 0.00 H new ATOM 548 N LEU A 40 1.569 -2.298 -11.232 1.00 0.00 N ATOM 549 CA LEU A 40 0.667 -3.349 -11.689 1.00 0.00 C ATOM 550 C LEU A 40 -0.328 -2.807 -12.709 1.00 0.00 C ATOM 551 O LEU A 40 -0.316 -1.619 -13.034 1.00 0.00 O ATOM 552 CB LEU A 40 -0.082 -3.958 -10.502 1.00 0.00 C ATOM 553 CG LEU A 40 0.460 -5.287 -9.976 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.356 -5.762 -8.784 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.460 -6.337 -11.078 1.00 0.00 C ATOM 0 H LEU A 40 1.108 -1.528 -10.748 1.00 0.00 H new ATOM 0 HA LEU A 40 1.265 -4.124 -12.169 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.074 -3.237 -9.685 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.123 -4.102 -10.790 1.00 0.00 H new ATOM 0 HG LEU A 40 1.488 -5.134 -9.648 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.045 -6.709 -8.423 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.304 -5.019 -7.988 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.395 -5.898 -9.085 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.849 -7.276 -10.685 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.558 -6.488 -11.437 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.089 -6.000 -11.902 1.00 0.00 H new ATOM 567 N LYS A 41 -1.191 -3.685 -13.211 1.00 0.00 N ATOM 568 CA LYS A 41 -2.196 -3.295 -14.192 1.00 0.00 C ATOM 569 C LYS A 41 -3.532 -3.971 -13.901 1.00 0.00 C ATOM 570 O LYS A 41 -4.487 -3.323 -13.472 1.00 0.00 O ATOM 571 CB LYS A 41 -1.727 -3.655 -15.604 1.00 0.00 C ATOM 572 CG LYS A 41 -2.722 -3.281 -16.689 1.00 0.00 C ATOM 573 CD LYS A 41 -2.356 -3.911 -18.022 1.00 0.00 C ATOM 574 CE LYS A 41 -3.273 -3.430 -19.137 1.00 0.00 C ATOM 575 NZ LYS A 41 -3.886 -4.565 -19.880 1.00 0.00 N ATOM 0 H LYS A 41 -1.214 -4.672 -12.954 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.333 -2.216 -14.125 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.780 -3.153 -15.802 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.536 -4.727 -15.652 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.721 -3.604 -16.395 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.756 -2.197 -16.795 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.323 -3.668 -18.269 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.417 -4.996 -17.942 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.060 -2.805 -18.715 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.707 -2.807 -19.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.503 -4.195 -20.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.136 -5.148 -20.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.447 -5.146 -19.225 1.00 0.00 H new ATOM 589 N THR A 42 -3.592 -5.278 -14.135 1.00 0.00 N ATOM 590 CA THR A 42 -4.810 -6.042 -13.897 1.00 0.00 C ATOM 591 C THR A 42 -4.807 -6.664 -12.506 1.00 0.00 C ATOM 592 O THR A 42 -3.932 -6.373 -11.688 1.00 0.00 O ATOM 593 CB THR A 42 -4.987 -7.158 -14.945 1.00 0.00 C ATOM 594 OG1 THR A 42 -4.027 -8.197 -14.721 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.826 -6.607 -16.354 1.00 0.00 C ATOM 0 H THR A 42 -2.811 -5.830 -14.489 1.00 0.00 H new ATOM 0 HA THR A 42 -5.642 -5.342 -13.977 1.00 0.00 H new ATOM 0 HB THR A 42 -5.993 -7.565 -14.844 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.147 -8.903 -15.390 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.955 -7.413 -17.077 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.577 -5.837 -16.531 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.831 -6.176 -16.465 1.00 0.00 H new ATOM 603 N ILE A 43 -5.788 -7.519 -12.242 1.00 0.00 N ATOM 604 CA ILE A 43 -5.896 -8.183 -10.949 1.00 0.00 C ATOM 605 C ILE A 43 -4.808 -9.238 -10.780 1.00 0.00 C ATOM 606 O ILE A 43 -4.776 -10.250 -11.481 1.00 0.00 O ATOM 607 CB ILE A 43 -7.274 -8.849 -10.771 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.388 -7.808 -10.899 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.351 -9.554 -9.425 1.00 0.00 C ATOM 610 CD1 ILE A 43 -9.546 -8.265 -11.758 1.00 0.00 C ATOM 0 H ILE A 43 -6.520 -7.769 -12.907 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.773 -7.413 -10.188 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.407 -9.593 -11.557 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.759 -7.561 -9.904 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -7.972 -6.893 -11.321 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.330 -10.020 -9.314 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.577 -10.319 -9.370 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.201 -8.829 -8.625 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.298 -7.477 -11.804 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -9.188 -8.485 -12.764 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.987 -9.163 -11.326 1.00 0.00 H new ATOM 622 N PRO A 44 -3.896 -9.000 -9.826 1.00 0.00 N ATOM 623 CA PRO A 44 -2.791 -9.919 -9.541 1.00 0.00 C ATOM 624 C PRO A 44 -3.268 -11.217 -8.897 1.00 0.00 C ATOM 625 O PRO A 44 -3.279 -11.347 -7.673 1.00 0.00 O ATOM 626 CB PRO A 44 -1.915 -9.129 -8.565 1.00 0.00 C ATOM 627 CG PRO A 44 -2.847 -8.168 -7.913 1.00 0.00 C ATOM 628 CD PRO A 44 -3.873 -7.814 -8.953 1.00 0.00 C ATOM 0 HA PRO A 44 -2.272 -10.226 -10.449 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.447 -9.786 -7.832 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.111 -8.609 -9.086 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.318 -8.614 -7.037 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.315 -7.280 -7.571 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.849 -7.625 -8.507 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.594 -6.915 -9.503 1.00 0.00 H new ATOM 636 N LYS A 45 -3.661 -12.175 -9.729 1.00 0.00 N ATOM 637 CA LYS A 45 -4.138 -13.464 -9.242 1.00 0.00 C ATOM 638 C LYS A 45 -3.140 -14.079 -8.266 1.00 0.00 C ATOM 639 O LYS A 45 -1.959 -13.734 -8.270 1.00 0.00 O ATOM 640 CB LYS A 45 -4.377 -14.418 -10.414 1.00 0.00 C ATOM 641 CG LYS A 45 -5.842 -14.742 -10.645 1.00 0.00 C ATOM 642 CD LYS A 45 -6.297 -14.310 -12.029 1.00 0.00 C ATOM 643 CE LYS A 45 -5.929 -15.342 -13.084 1.00 0.00 C ATOM 644 NZ LYS A 45 -7.135 -15.908 -13.751 1.00 0.00 N ATOM 0 H LYS A 45 -3.659 -12.083 -10.745 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.079 -13.301 -8.717 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.964 -13.977 -11.321 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.833 -15.345 -10.234 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.002 -15.814 -10.527 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.449 -14.244 -9.889 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.376 -14.159 -12.028 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.841 -13.352 -12.281 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.283 -14.882 -13.832 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.359 -16.147 -12.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.842 -16.607 -14.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.740 -16.369 -13.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.666 -15.144 -14.215 1.00 0.00 H new ATOM 658 N GLY A 46 -3.623 -14.995 -7.432 1.00 0.00 N ATOM 659 CA GLY A 46 -2.760 -15.645 -6.463 1.00 0.00 C ATOM 660 C GLY A 46 -2.477 -14.770 -5.258 1.00 0.00 C ATOM 661 O GLY A 46 -2.633 -13.551 -5.319 1.00 0.00 O ATOM 0 H GLY A 46 -4.597 -15.298 -7.410 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.225 -16.574 -6.132 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.818 -15.913 -6.942 1.00 0.00 H new ATOM 665 N MET A 47 -2.062 -15.393 -4.160 1.00 0.00 N ATOM 666 CA MET A 47 -1.758 -14.662 -2.936 1.00 0.00 C ATOM 667 C MET A 47 -0.788 -13.518 -3.212 1.00 0.00 C ATOM 668 O MET A 47 0.411 -13.736 -3.382 1.00 0.00 O ATOM 669 CB MET A 47 -1.167 -15.605 -1.886 1.00 0.00 C ATOM 670 CG MET A 47 -0.702 -14.896 -0.625 1.00 0.00 C ATOM 671 SD MET A 47 -0.735 -15.966 0.826 1.00 0.00 S ATOM 672 CE MET A 47 0.077 -14.923 2.034 1.00 0.00 C ATOM 0 H MET A 47 -1.929 -16.402 -4.093 1.00 0.00 H new ATOM 0 HA MET A 47 -2.688 -14.242 -2.554 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.915 -16.352 -1.618 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.324 -16.140 -2.324 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.312 -14.524 -0.775 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.336 -14.028 -0.446 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.380 -15.075 3.012 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.135 -15.181 2.085 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.029 -13.878 1.742 1.00 0.00 H new ATOM 682 N TRP A 48 -1.315 -12.299 -3.257 1.00 0.00 N ATOM 683 CA TRP A 48 -0.494 -11.121 -3.513 1.00 0.00 C ATOM 684 C TRP A 48 -0.056 -10.468 -2.207 1.00 0.00 C ATOM 685 O TRP A 48 -0.792 -10.480 -1.219 1.00 0.00 O ATOM 686 CB TRP A 48 -1.264 -10.114 -4.368 1.00 0.00 C ATOM 687 CG TRP A 48 -0.442 -8.929 -4.776 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.381 -8.837 -5.862 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.362 -7.668 -4.102 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.968 -7.595 -5.904 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.528 -6.859 -4.836 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.957 -7.143 -2.952 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.836 -5.556 -4.454 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.650 -5.850 -2.574 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.239 -5.068 -3.323 1.00 0.00 C ATOM 0 H TRP A 48 -2.306 -12.101 -3.120 1.00 0.00 H new ATOM 0 HA TRP A 48 0.397 -11.440 -4.054 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.634 -10.616 -5.262 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.136 -9.768 -3.813 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.546 -9.625 -6.582 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.625 -7.274 -6.615 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.645 -7.737 -2.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.522 -4.952 -5.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.103 -5.435 -1.686 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.458 -4.060 -3.002 1.00 0.00 H new ATOM 706 N ILE A 49 1.145 -9.899 -2.208 1.00 0.00 N ATOM 707 CA ILE A 49 1.679 -9.240 -1.023 1.00 0.00 C ATOM 708 C ILE A 49 2.421 -7.960 -1.392 1.00 0.00 C ATOM 709 O ILE A 49 3.272 -7.958 -2.282 1.00 0.00 O ATOM 710 CB ILE A 49 2.632 -10.167 -0.245 1.00 0.00 C ATOM 711 CG1 ILE A 49 1.911 -11.455 0.158 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.180 -9.453 0.982 1.00 0.00 C ATOM 713 CD1 ILE A 49 2.792 -12.432 0.904 1.00 0.00 C ATOM 0 H ILE A 49 1.767 -9.881 -3.017 1.00 0.00 H new ATOM 0 HA ILE A 49 0.828 -8.993 -0.389 1.00 0.00 H new ATOM 0 HB ILE A 49 3.469 -10.430 -0.892 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.054 -11.202 0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.522 -11.940 -0.738 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.852 -10.121 1.522 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.726 -8.562 0.671 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.355 -9.164 1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.215 -13.321 1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.636 -12.714 0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.160 -11.965 1.818 1.00 0.00 H new ATOM 725 N CYS A 50 2.094 -6.873 -0.702 1.00 0.00 N ATOM 726 CA CYS A 50 2.729 -5.586 -0.955 1.00 0.00 C ATOM 727 C CYS A 50 4.250 -5.714 -0.922 1.00 0.00 C ATOM 728 O CYS A 50 4.809 -6.595 -0.269 1.00 0.00 O ATOM 729 CB CYS A 50 2.270 -4.555 0.078 1.00 0.00 C ATOM 730 SG CYS A 50 2.965 -4.810 1.742 1.00 0.00 S ATOM 0 H CYS A 50 1.392 -6.858 0.038 1.00 0.00 H new ATOM 0 HA CYS A 50 2.432 -5.251 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.546 -3.560 -0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.182 -4.580 0.142 1.00 0.00 H new ATOM 0 HG CYS A 50 2.027 -4.665 2.631 1.00 0.00 H new ATOM 735 N PRO A 51 4.935 -4.813 -1.642 1.00 0.00 N ATOM 736 CA PRO A 51 6.399 -4.803 -1.710 1.00 0.00 C ATOM 737 C PRO A 51 7.039 -4.381 -0.392 1.00 0.00 C ATOM 738 O PRO A 51 8.244 -4.536 -0.199 1.00 0.00 O ATOM 739 CB PRO A 51 6.696 -3.773 -2.803 1.00 0.00 C ATOM 740 CG PRO A 51 5.510 -2.871 -2.806 1.00 0.00 C ATOM 741 CD PRO A 51 4.333 -3.734 -2.444 1.00 0.00 C ATOM 0 HA PRO A 51 6.804 -5.794 -1.917 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.612 -3.222 -2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.831 -4.252 -3.773 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.635 -2.060 -2.089 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.371 -2.412 -3.785 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.587 -3.179 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.833 -4.124 -3.331 1.00 0.00 H new ATOM 749 N ARG A 52 6.223 -3.848 0.512 1.00 0.00 N ATOM 750 CA ARG A 52 6.710 -3.403 1.812 1.00 0.00 C ATOM 751 C ARG A 52 6.916 -4.589 2.750 1.00 0.00 C ATOM 752 O ARG A 52 7.710 -4.521 3.689 1.00 0.00 O ATOM 753 CB ARG A 52 5.728 -2.410 2.436 1.00 0.00 C ATOM 754 CG ARG A 52 6.216 -0.971 2.408 1.00 0.00 C ATOM 755 CD ARG A 52 6.969 -0.614 3.680 1.00 0.00 C ATOM 756 NE ARG A 52 6.078 -0.102 4.718 1.00 0.00 N ATOM 757 CZ ARG A 52 6.497 0.590 5.771 1.00 0.00 C ATOM 758 NH1 ARG A 52 7.788 0.853 5.925 1.00 0.00 N ATOM 759 NH2 ARG A 52 5.625 1.022 6.673 1.00 0.00 N ATOM 0 H ARG A 52 5.222 -3.714 0.368 1.00 0.00 H new ATOM 0 HA ARG A 52 7.670 -2.909 1.663 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.777 -2.472 1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.538 -2.700 3.469 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.866 -0.823 1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.366 -0.300 2.286 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.490 -1.496 4.052 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.729 0.134 3.454 1.00 0.00 H new ATOM 0 HE ARG A 52 5.079 -0.286 4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.462 0.523 5.234 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.107 1.385 6.735 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.631 0.823 6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.948 1.553 7.481 1.00 0.00 H new ATOM 773 N CYS A 53 6.195 -5.674 2.491 1.00 0.00 N ATOM 774 CA CYS A 53 6.296 -6.875 3.311 1.00 0.00 C ATOM 775 C CYS A 53 7.439 -7.765 2.833 1.00 0.00 C ATOM 776 O CYS A 53 8.305 -8.155 3.616 1.00 0.00 O ATOM 777 CB CYS A 53 4.980 -7.654 3.278 1.00 0.00 C ATOM 778 SG CYS A 53 3.728 -7.049 4.456 1.00 0.00 S ATOM 0 H CYS A 53 5.533 -5.746 1.718 1.00 0.00 H new ATOM 0 HA CYS A 53 6.502 -6.568 4.336 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.568 -7.607 2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.186 -8.703 3.490 1.00 0.00 H new ATOM 0 HG CYS A 53 3.049 -6.084 3.910 1.00 0.00 H new ATOM 783 N GLN A 54 7.434 -8.083 1.542 1.00 0.00 N ATOM 784 CA GLN A 54 8.470 -8.928 0.960 1.00 0.00 C ATOM 785 C GLN A 54 9.859 -8.400 1.302 1.00 0.00 C ATOM 786 O GLN A 54 10.814 -9.168 1.418 1.00 0.00 O ATOM 787 CB GLN A 54 8.300 -9.006 -0.558 1.00 0.00 C ATOM 788 CG GLN A 54 6.920 -9.473 -0.993 1.00 0.00 C ATOM 789 CD GLN A 54 6.970 -10.426 -2.170 1.00 0.00 C ATOM 790 OE1 GLN A 54 7.616 -11.473 -2.109 1.00 0.00 O ATOM 791 NE2 GLN A 54 6.287 -10.069 -3.251 1.00 0.00 N ATOM 0 H GLN A 54 6.725 -7.768 0.880 1.00 0.00 H new ATOM 0 HA GLN A 54 8.368 -9.928 1.382 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.494 -8.023 -0.988 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.049 -9.685 -0.965 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.426 -9.963 -0.154 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.314 -8.606 -1.258 1.00 0.00 H new ATOM 0 HE21 GLN A 54 5.765 -9.193 -3.258 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.284 -10.671 -4.074 1.00 0.00 H new