USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 7 THR OG1 : rot 161:sc= 1.22 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 145:sc= -1.42 (180deg=-2.77!) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.0676 F(o=-0.71,f=-0.068) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.239 K(o=-0.24,f=-0.91) USER MOD Single : A 28 SER OG : rot -94:sc= 1.34 USER MOD Single : A 29 SER OG : rot 79:sc= 1.24 USER MOD Single : A 31 LYS NZ :NH3+ -164:sc= -0.322 (180deg=-0.768) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.154 K(o=-0.15,f=-1.1) USER MOD Single : A 35 CYS SG : rot 170:sc= -1.84! USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 39 HIS : no HD1:sc= -0.0317 X(o=-0.032,f=-0.04) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.472 2.535 -7.114 1.00 0.00 N ATOM 83 CA THR A 7 2.544 1.808 -5.866 1.00 0.00 C ATOM 84 C THR A 7 1.273 2.006 -5.043 1.00 0.00 C ATOM 85 O THR A 7 0.667 3.081 -5.069 1.00 0.00 O ATOM 86 CB THR A 7 3.764 2.241 -5.042 1.00 0.00 C ATOM 87 OG1 THR A 7 3.911 3.666 -5.108 1.00 0.00 O ATOM 88 CG2 THR A 7 5.032 1.565 -5.549 1.00 0.00 C ATOM 0 HA THR A 7 2.645 0.751 -6.112 1.00 0.00 H new ATOM 0 HB THR A 7 3.606 1.938 -4.007 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.479 3.971 -4.370 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.882 1.889 -4.948 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.924 0.483 -5.471 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.199 1.839 -6.591 1.00 0.00 H new ATOM 96 N SER A 8 0.876 0.973 -4.314 1.00 0.00 N ATOM 97 CA SER A 8 -0.314 1.027 -3.467 1.00 0.00 C ATOM 98 C SER A 8 -0.212 2.142 -2.412 1.00 0.00 C ATOM 99 O SER A 8 -1.220 2.701 -1.987 1.00 0.00 O ATOM 100 CB SER A 8 -0.523 -0.326 -2.777 1.00 0.00 C ATOM 101 OG SER A 8 -0.567 -1.379 -3.731 1.00 0.00 O ATOM 0 H SER A 8 1.364 0.078 -4.290 1.00 0.00 H new ATOM 0 HA SER A 8 -1.168 1.251 -4.106 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.285 -0.506 -2.068 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.451 -0.308 -2.206 1.00 0.00 H new ATOM 0 HG SER A 8 -0.699 -2.233 -3.269 1.00 0.00 H new ATOM 107 N CYS A 9 1.007 2.475 -2.015 1.00 0.00 N ATOM 108 CA CYS A 9 1.220 3.483 -0.990 1.00 0.00 C ATOM 109 C CYS A 9 1.482 4.861 -1.563 1.00 0.00 C ATOM 110 O CYS A 9 1.857 5.773 -0.835 1.00 0.00 O ATOM 111 CB CYS A 9 2.352 3.082 -0.063 1.00 0.00 C ATOM 112 SG CYS A 9 1.882 1.831 1.161 1.00 0.00 S ATOM 0 H CYS A 9 1.862 2.062 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 9 0.291 3.541 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.181 2.701 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.715 3.968 0.457 1.00 0.00 H new ATOM 117 N ALA A 10 1.278 5.019 -2.857 1.00 0.00 N ATOM 118 CA ALA A 10 1.457 6.319 -3.500 1.00 0.00 C ATOM 119 C ALA A 10 0.519 7.362 -2.881 1.00 0.00 C ATOM 120 O ALA A 10 0.832 8.548 -2.831 1.00 0.00 O ATOM 121 CB ALA A 10 1.218 6.204 -4.995 1.00 0.00 C ATOM 0 H ALA A 10 0.989 4.270 -3.487 1.00 0.00 H new ATOM 0 HA ALA A 10 2.484 6.647 -3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.355 7.180 -5.461 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.926 5.495 -5.423 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.201 5.855 -5.175 1.00 0.00 H new ATOM 127 N ARG A 11 -0.616 6.900 -2.376 1.00 0.00 N ATOM 128 CA ARG A 11 -1.599 7.788 -1.762 1.00 0.00 C ATOM 129 C ARG A 11 -1.051 8.477 -0.513 1.00 0.00 C ATOM 130 O ARG A 11 -1.664 9.408 -0.006 1.00 0.00 O ATOM 131 CB ARG A 11 -2.915 7.059 -1.415 1.00 0.00 C ATOM 132 CG ARG A 11 -2.918 5.557 -1.650 1.00 0.00 C ATOM 133 CD ARG A 11 -3.100 5.215 -3.122 1.00 0.00 C ATOM 134 NE ARG A 11 -4.349 5.767 -3.661 1.00 0.00 N ATOM 135 CZ ARG A 11 -4.711 5.726 -4.945 1.00 0.00 C ATOM 136 NH1 ARG A 11 -3.942 5.123 -5.846 1.00 0.00 N ATOM 137 NH2 ARG A 11 -5.854 6.279 -5.325 1.00 0.00 N ATOM 0 H ARG A 11 -0.881 5.915 -2.378 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.816 8.548 -2.513 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.146 7.245 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.720 7.502 -2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.981 5.131 -1.291 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.719 5.100 -1.069 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.256 5.603 -3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.098 4.132 -3.246 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.988 6.216 -3.005 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.066 4.686 -5.559 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.228 5.097 -6.825 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.454 6.734 -4.637 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.134 6.249 -6.305 1.00 0.00 H new ATOM 151 N MET A 12 0.102 8.014 -0.005 1.00 0.00 N ATOM 152 CA MET A 12 0.708 8.625 1.181 1.00 0.00 C ATOM 153 C MET A 12 0.948 10.129 0.987 1.00 0.00 C ATOM 154 O MET A 12 1.086 10.863 1.963 1.00 0.00 O ATOM 155 CB MET A 12 2.036 7.949 1.559 1.00 0.00 C ATOM 156 CG MET A 12 3.186 8.286 0.623 1.00 0.00 C ATOM 157 SD MET A 12 4.809 7.965 1.354 1.00 0.00 S ATOM 158 CE MET A 12 4.723 6.206 1.619 1.00 0.00 C ATOM 0 H MET A 12 0.625 7.229 -0.393 1.00 0.00 H new ATOM 0 HA MET A 12 -0.005 8.480 1.992 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.307 8.244 2.573 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.893 6.868 1.569 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.084 7.704 -0.293 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.122 9.337 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.707 5.765 1.458 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.399 6.007 2.641 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.010 5.767 0.921 1.00 0.00 H new ATOM 168 N ASN A 13 0.982 10.593 -0.269 1.00 0.00 N ATOM 169 CA ASN A 13 1.222 12.011 -0.529 1.00 0.00 C ATOM 170 C ASN A 13 -0.055 12.670 -1.031 1.00 0.00 C ATOM 171 O ASN A 13 -0.020 13.691 -1.720 1.00 0.00 O ATOM 172 CB ASN A 13 2.383 12.230 -1.531 1.00 0.00 C ATOM 173 CG ASN A 13 2.160 11.586 -2.891 1.00 0.00 C ATOM 174 OD1 ASN A 13 2.741 10.422 -3.093 1.00 0.00 O flip ATOM 175 ND2 ASN A 13 1.506 12.155 -3.767 1.00 0.00 N flip ATOM 0 H ASN A 13 0.849 10.019 -1.102 1.00 0.00 H new ATOM 0 HA ASN A 13 1.520 12.477 0.410 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.533 13.301 -1.668 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.301 11.832 -1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.070 13.057 -3.573 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.401 11.724 -4.686 1.00 0.00 H new ATOM 182 N ASP A 14 -1.186 12.103 -0.638 1.00 0.00 N ATOM 183 CA ASP A 14 -2.489 12.606 -1.057 1.00 0.00 C ATOM 184 C ASP A 14 -3.206 13.218 0.145 1.00 0.00 C ATOM 185 O ASP A 14 -4.410 13.451 0.125 1.00 0.00 O ATOM 186 CB ASP A 14 -3.335 11.463 -1.653 1.00 0.00 C ATOM 187 CG ASP A 14 -4.539 11.960 -2.427 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.372 12.391 -3.587 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.662 11.909 -1.891 1.00 0.00 O ATOM 0 H ASP A 14 -1.229 11.289 -0.025 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.350 13.369 -1.823 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.710 10.861 -2.312 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.672 10.810 -0.848 1.00 0.00 H new ATOM 194 N GLY A 15 -2.442 13.497 1.187 1.00 0.00 N ATOM 195 CA GLY A 15 -3.010 14.051 2.395 1.00 0.00 C ATOM 196 C GLY A 15 -3.216 13.002 3.465 1.00 0.00 C ATOM 197 O GLY A 15 -2.900 11.826 3.256 1.00 0.00 O ATOM 0 H GLY A 15 -1.433 13.349 1.218 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.354 14.833 2.777 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.965 14.522 2.162 1.00 0.00 H new ATOM 201 N ALA A 16 -3.728 13.426 4.616 1.00 0.00 N ATOM 202 CA ALA A 16 -3.990 12.529 5.745 1.00 0.00 C ATOM 203 C ALA A 16 -4.930 11.386 5.367 1.00 0.00 C ATOM 204 O ALA A 16 -4.789 10.266 5.868 1.00 0.00 O ATOM 205 CB ALA A 16 -4.560 13.309 6.911 1.00 0.00 C ATOM 0 H ALA A 16 -3.974 14.399 4.796 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.038 12.085 6.035 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.750 12.632 7.744 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.847 14.073 7.221 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.493 13.784 6.609 1.00 0.00 H new ATOM 211 N LEU A 17 -5.879 11.657 4.483 1.00 0.00 N ATOM 212 CA LEU A 17 -6.811 10.629 4.056 1.00 0.00 C ATOM 213 C LEU A 17 -6.078 9.659 3.143 1.00 0.00 C ATOM 214 O LEU A 17 -6.282 8.450 3.208 1.00 0.00 O ATOM 215 CB LEU A 17 -8.016 11.249 3.334 1.00 0.00 C ATOM 216 CG LEU A 17 -9.363 10.519 3.500 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.341 9.154 2.833 1.00 0.00 C ATOM 218 CD2 LEU A 17 -9.715 10.384 4.972 1.00 0.00 C ATOM 0 H LEU A 17 -6.022 12.571 4.052 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.192 10.097 4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.136 12.273 3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.786 11.304 2.270 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.129 11.118 3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.306 8.667 2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.142 9.273 1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.559 8.542 3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.669 9.866 5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.938 9.814 5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.791 11.375 5.420 1.00 0.00 H new ATOM 230 N GLY A 18 -5.204 10.207 2.310 1.00 0.00 N ATOM 231 CA GLY A 18 -4.396 9.392 1.436 1.00 0.00 C ATOM 232 C GLY A 18 -3.523 8.436 2.215 1.00 0.00 C ATOM 233 O GLY A 18 -3.338 7.293 1.816 1.00 0.00 O ATOM 0 H GLY A 18 -5.042 11.211 2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.042 8.829 0.763 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.770 10.033 0.815 1.00 0.00 H new ATOM 237 N ALA A 19 -2.978 8.919 3.331 1.00 0.00 N ATOM 238 CA ALA A 19 -2.155 8.099 4.206 1.00 0.00 C ATOM 239 C ALA A 19 -2.961 6.920 4.715 1.00 0.00 C ATOM 240 O ALA A 19 -2.452 5.804 4.837 1.00 0.00 O ATOM 241 CB ALA A 19 -1.625 8.927 5.367 1.00 0.00 C ATOM 0 H ALA A 19 -3.095 9.881 3.648 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.303 7.723 3.640 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.011 8.298 6.012 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.022 9.750 4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.461 9.327 5.940 1.00 0.00 H new ATOM 247 N LYS A 20 -4.227 7.183 4.989 1.00 0.00 N ATOM 248 CA LYS A 20 -5.140 6.172 5.468 1.00 0.00 C ATOM 249 C LYS A 20 -5.395 5.142 4.386 1.00 0.00 C ATOM 250 O LYS A 20 -5.411 3.939 4.652 1.00 0.00 O ATOM 251 CB LYS A 20 -6.460 6.817 5.880 1.00 0.00 C ATOM 252 CG LYS A 20 -7.087 6.198 7.108 1.00 0.00 C ATOM 253 CD LYS A 20 -6.218 6.424 8.330 1.00 0.00 C ATOM 254 CE LYS A 20 -6.022 7.907 8.605 1.00 0.00 C ATOM 255 NZ LYS A 20 -5.396 8.142 9.925 1.00 0.00 N ATOM 0 H LYS A 20 -4.647 8.107 4.884 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.694 5.679 6.331 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.292 7.878 6.065 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.163 6.745 5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.074 6.629 7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.228 5.129 6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.677 5.949 9.197 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.248 5.949 8.182 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.398 8.342 7.824 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.986 8.415 8.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.279 9.164 10.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.003 7.749 10.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.466 7.678 9.955 1.00 0.00 H new ATOM 269 N VAL A 21 -5.609 5.613 3.170 1.00 0.00 N ATOM 270 CA VAL A 21 -5.818 4.728 2.037 1.00 0.00 C ATOM 271 C VAL A 21 -4.569 3.897 1.786 1.00 0.00 C ATOM 272 O VAL A 21 -4.641 2.682 1.599 1.00 0.00 O ATOM 273 CB VAL A 21 -6.172 5.514 0.752 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.466 4.557 -0.395 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.356 6.437 0.997 1.00 0.00 C ATOM 0 H VAL A 21 -5.643 6.606 2.941 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.657 4.077 2.283 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.313 6.126 0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.713 5.127 -1.290 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.588 3.940 -0.588 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.307 3.917 -0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.589 6.981 0.081 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.221 5.847 1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.107 7.146 1.787 1.00 0.00 H new ATOM 285 N ALA A 22 -3.426 4.566 1.803 1.00 0.00 N ATOM 286 CA ALA A 22 -2.148 3.921 1.584 1.00 0.00 C ATOM 287 C ALA A 22 -1.899 2.815 2.602 1.00 0.00 C ATOM 288 O ALA A 22 -1.618 1.675 2.226 1.00 0.00 O ATOM 289 CB ALA A 22 -1.030 4.952 1.634 1.00 0.00 C ATOM 0 H ALA A 22 -3.362 5.570 1.969 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.166 3.461 0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.072 4.459 1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.191 5.701 0.859 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.025 5.436 2.611 1.00 0.00 H new ATOM 295 N GLN A 23 -2.016 3.145 3.888 1.00 0.00 N ATOM 296 CA GLN A 23 -1.767 2.169 4.940 1.00 0.00 C ATOM 297 C GLN A 23 -2.752 1.008 4.851 1.00 0.00 C ATOM 298 O GLN A 23 -2.370 -0.143 5.006 1.00 0.00 O ATOM 299 CB GLN A 23 -1.807 2.815 6.336 1.00 0.00 C ATOM 300 CG GLN A 23 -3.198 3.086 6.873 1.00 0.00 C ATOM 301 CD GLN A 23 -3.176 3.661 8.269 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.108 4.875 8.454 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.231 2.797 9.265 1.00 0.00 N ATOM 0 H GLN A 23 -2.279 4.072 4.221 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.761 1.777 4.789 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.283 2.165 7.037 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.257 3.755 6.301 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.713 3.778 6.206 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.771 2.159 6.874 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.287 1.797 9.070 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.218 3.129 10.229 1.00 0.00 H new ATOM 312 N ALA A 24 -4.012 1.321 4.562 1.00 0.00 N ATOM 313 CA ALA A 24 -5.053 0.305 4.461 1.00 0.00 C ATOM 314 C ALA A 24 -4.745 -0.655 3.333 1.00 0.00 C ATOM 315 O ALA A 24 -4.788 -1.878 3.508 1.00 0.00 O ATOM 316 CB ALA A 24 -6.413 0.954 4.244 1.00 0.00 C ATOM 0 H ALA A 24 -4.337 2.273 4.393 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.081 -0.253 5.397 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.178 0.181 4.171 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.641 1.611 5.083 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.396 1.535 3.322 1.00 0.00 H new ATOM 322 N ALA A 25 -4.416 -0.097 2.180 1.00 0.00 N ATOM 323 CA ALA A 25 -4.072 -0.887 1.016 1.00 0.00 C ATOM 324 C ALA A 25 -2.811 -1.700 1.274 1.00 0.00 C ATOM 325 O ALA A 25 -2.679 -2.825 0.802 1.00 0.00 O ATOM 326 CB ALA A 25 -3.889 0.007 -0.201 1.00 0.00 C ATOM 0 H ALA A 25 -4.381 0.911 2.028 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.891 -1.578 0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.631 -0.604 -1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.816 0.545 -0.400 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.089 0.722 -0.010 1.00 0.00 H new ATOM 332 N CYS A 26 -1.901 -1.130 2.049 1.00 0.00 N ATOM 333 CA CYS A 26 -0.633 -1.770 2.341 1.00 0.00 C ATOM 334 C CYS A 26 -0.816 -2.952 3.291 1.00 0.00 C ATOM 335 O CYS A 26 -0.417 -4.075 2.974 1.00 0.00 O ATOM 336 CB CYS A 26 0.346 -0.756 2.941 1.00 0.00 C ATOM 337 SG CYS A 26 2.049 -1.374 3.098 1.00 0.00 S ATOM 0 H CYS A 26 -2.021 -0.218 2.489 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.224 -2.150 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.351 0.140 2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.014 -0.458 3.926 1.00 0.00 H new ATOM 342 N ILE A 27 -1.454 -2.703 4.436 1.00 0.00 N ATOM 343 CA ILE A 27 -1.665 -3.737 5.449 1.00 0.00 C ATOM 344 C ILE A 27 -2.388 -4.938 4.850 1.00 0.00 C ATOM 345 O ILE A 27 -1.912 -6.066 4.959 1.00 0.00 O ATOM 346 CB ILE A 27 -2.477 -3.193 6.659 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.781 -1.971 7.266 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.648 -4.277 7.713 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.613 -1.235 8.296 1.00 0.00 C ATOM 0 H ILE A 27 -1.835 -1.790 4.685 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.682 -4.047 5.804 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.463 -2.891 6.304 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.848 -2.291 7.729 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.519 -1.280 6.465 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.218 -3.881 8.553 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.180 -5.124 7.281 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.668 -4.604 8.061 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.050 -0.383 8.678 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.535 -0.883 7.834 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.853 -1.909 9.118 1.00 0.00 H new ATOM 361 N SER A 28 -3.509 -4.686 4.192 1.00 0.00 N ATOM 362 CA SER A 28 -4.292 -5.754 3.580 1.00 0.00 C ATOM 363 C SER A 28 -3.467 -6.550 2.556 1.00 0.00 C ATOM 364 O SER A 28 -3.479 -7.787 2.562 1.00 0.00 O ATOM 365 CB SER A 28 -5.551 -5.182 2.936 1.00 0.00 C ATOM 366 OG SER A 28 -5.236 -4.083 2.097 1.00 0.00 O ATOM 0 H SER A 28 -3.899 -3.752 4.067 1.00 0.00 H new ATOM 0 HA SER A 28 -4.584 -6.448 4.368 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.051 -5.957 2.355 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.249 -4.865 3.711 1.00 0.00 H new ATOM 0 HG SER A 28 -5.328 -3.249 2.603 1.00 0.00 H new ATOM 372 N SER A 29 -2.734 -5.841 1.697 1.00 0.00 N ATOM 373 CA SER A 29 -1.898 -6.492 0.693 1.00 0.00 C ATOM 374 C SER A 29 -0.796 -7.322 1.354 1.00 0.00 C ATOM 375 O SER A 29 -0.395 -8.366 0.837 1.00 0.00 O ATOM 376 CB SER A 29 -1.296 -5.463 -0.262 1.00 0.00 C ATOM 377 OG SER A 29 -2.320 -4.736 -0.936 1.00 0.00 O ATOM 0 H SER A 29 -2.703 -4.822 1.677 1.00 0.00 H new ATOM 0 HA SER A 29 -2.531 -7.166 0.115 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.660 -4.774 0.293 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.661 -5.965 -0.991 1.00 0.00 H new ATOM 0 HG SER A 29 -2.679 -4.047 -0.339 1.00 0.00 H new ATOM 383 N CYS A 30 -0.311 -6.853 2.498 1.00 0.00 N ATOM 384 CA CYS A 30 0.700 -7.568 3.230 1.00 0.00 C ATOM 385 C CYS A 30 0.141 -8.871 3.759 1.00 0.00 C ATOM 386 O CYS A 30 0.750 -9.922 3.617 1.00 0.00 O ATOM 387 CB CYS A 30 1.260 -6.705 4.356 1.00 0.00 C ATOM 388 SG CYS A 30 2.289 -5.324 3.768 1.00 0.00 S ATOM 0 H CYS A 30 -0.609 -5.979 2.930 1.00 0.00 H new ATOM 0 HA CYS A 30 1.522 -7.803 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.433 -6.307 4.944 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.853 -7.331 5.023 1.00 0.00 H new ATOM 393 N LYS A 31 -1.037 -8.804 4.343 1.00 0.00 N ATOM 394 CA LYS A 31 -1.702 -9.982 4.875 1.00 0.00 C ATOM 395 C LYS A 31 -1.932 -10.989 3.763 1.00 0.00 C ATOM 396 O LYS A 31 -1.799 -12.198 3.962 1.00 0.00 O ATOM 397 CB LYS A 31 -3.027 -9.571 5.493 1.00 0.00 C ATOM 398 CG LYS A 31 -2.896 -8.416 6.474 1.00 0.00 C ATOM 399 CD LYS A 31 -4.230 -7.761 6.748 1.00 0.00 C ATOM 400 CE LYS A 31 -4.935 -8.367 7.959 1.00 0.00 C ATOM 401 NZ LYS A 31 -5.140 -9.835 7.832 1.00 0.00 N ATOM 0 H LYS A 31 -1.561 -7.937 4.464 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.076 -10.443 5.639 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.719 -9.289 4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.463 -10.428 6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.470 -8.779 7.409 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.203 -7.676 6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.081 -6.694 6.913 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.869 -7.862 5.871 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.349 -8.163 8.855 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.901 -7.880 8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.845 -10.149 8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.479 -10.057 6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.240 -10.327 8.004 1.00 0.00 H new ATOM 415 N PHE A 32 -2.266 -10.471 2.594 1.00 0.00 N ATOM 416 CA PHE A 32 -2.490 -11.275 1.408 1.00 0.00 C ATOM 417 C PHE A 32 -1.247 -12.097 1.049 1.00 0.00 C ATOM 418 O PHE A 32 -1.354 -13.240 0.624 1.00 0.00 O ATOM 419 CB PHE A 32 -2.845 -10.354 0.245 1.00 0.00 C ATOM 420 CG PHE A 32 -3.794 -10.954 -0.733 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.151 -10.842 -0.533 1.00 0.00 C ATOM 422 CD2 PHE A 32 -3.333 -11.622 -1.853 1.00 0.00 C ATOM 423 CE1 PHE A 32 -6.047 -11.388 -1.432 1.00 0.00 C ATOM 424 CE2 PHE A 32 -4.217 -12.173 -2.759 1.00 0.00 C ATOM 425 CZ PHE A 32 -5.577 -12.055 -2.549 1.00 0.00 C ATOM 0 H PHE A 32 -2.390 -9.470 2.441 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.307 -11.968 1.607 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -3.279 -9.436 0.641 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.930 -10.075 -0.277 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.520 -10.321 0.338 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.270 -11.714 -2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.110 -11.294 -1.263 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.846 -12.695 -3.629 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.272 -12.483 -3.256 1.00 0.00 H new ATOM 435 N GLN A 33 -0.073 -11.508 1.234 1.00 0.00 N ATOM 436 CA GLN A 33 1.178 -12.183 0.902 1.00 0.00 C ATOM 437 C GLN A 33 1.780 -12.873 2.124 1.00 0.00 C ATOM 438 O GLN A 33 2.968 -13.220 2.135 1.00 0.00 O ATOM 439 CB GLN A 33 2.176 -11.196 0.289 1.00 0.00 C ATOM 440 CG GLN A 33 2.489 -9.999 1.161 1.00 0.00 C ATOM 441 CD GLN A 33 3.444 -9.028 0.503 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.662 -9.146 0.640 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.902 -8.060 -0.204 1.00 0.00 N ATOM 0 H GLN A 33 0.041 -10.567 1.611 1.00 0.00 H new ATOM 0 HA GLN A 33 0.956 -12.954 0.164 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.104 -11.725 0.072 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.780 -10.843 -0.663 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.562 -9.481 1.405 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.919 -10.343 2.102 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.888 -7.999 -0.292 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.496 -7.370 -0.664 1.00 0.00 H new ATOM 452 N ASN A 34 0.939 -13.077 3.140 1.00 0.00 N ATOM 453 CA ASN A 34 1.318 -13.768 4.378 1.00 0.00 C ATOM 454 C ASN A 34 2.278 -12.921 5.211 1.00 0.00 C ATOM 455 O ASN A 34 3.339 -13.381 5.648 1.00 0.00 O ATOM 456 CB ASN A 34 1.916 -15.153 4.084 1.00 0.00 C ATOM 457 CG ASN A 34 2.061 -16.006 5.334 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.281 -15.883 6.278 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.053 -16.875 5.346 1.00 0.00 N ATOM 0 H ASN A 34 -0.032 -12.766 3.128 1.00 0.00 H new ATOM 0 HA ASN A 34 0.410 -13.917 4.963 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.282 -15.673 3.366 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.893 -15.031 3.617 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.195 -17.476 6.158 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.678 -16.946 4.543 1.00 0.00 H new ATOM 466 N CYS A 35 1.902 -11.679 5.403 1.00 0.00 N ATOM 467 CA CYS A 35 2.662 -10.764 6.222 1.00 0.00 C ATOM 468 C CYS A 35 1.802 -10.234 7.362 1.00 0.00 C ATOM 469 O CYS A 35 0.637 -9.871 7.164 1.00 0.00 O ATOM 470 CB CYS A 35 3.228 -9.626 5.376 1.00 0.00 C ATOM 471 SG CYS A 35 4.438 -10.162 4.113 1.00 0.00 S ATOM 0 H CYS A 35 1.059 -11.274 4.995 1.00 0.00 H new ATOM 0 HA CYS A 35 3.504 -11.302 6.658 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.404 -9.113 4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.705 -8.900 6.035 1.00 0.00 H new ATOM 0 HG CYS A 35 4.698 -9.171 3.313 1.00 0.00 H new ATOM 476 N GLY A 36 2.384 -10.212 8.551 1.00 0.00 N ATOM 477 CA GLY A 36 1.670 -9.800 9.752 1.00 0.00 C ATOM 478 C GLY A 36 1.187 -8.368 9.710 1.00 0.00 C ATOM 479 O GLY A 36 0.095 -8.062 10.184 1.00 0.00 O ATOM 0 H GLY A 36 3.356 -10.477 8.712 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.814 -10.459 9.899 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.324 -9.929 10.615 1.00 0.00 H new ATOM 483 N THR A 37 1.994 -7.493 9.163 1.00 0.00 N ATOM 484 CA THR A 37 1.617 -6.106 9.077 1.00 0.00 C ATOM 485 C THR A 37 2.286 -5.420 7.901 1.00 0.00 C ATOM 486 O THR A 37 3.240 -5.946 7.315 1.00 0.00 O ATOM 487 CB THR A 37 1.945 -5.358 10.403 1.00 0.00 C ATOM 488 OG1 THR A 37 1.521 -3.989 10.335 1.00 0.00 O ATOM 489 CG2 THR A 37 3.433 -5.416 10.708 1.00 0.00 C ATOM 0 H THR A 37 2.910 -7.715 8.773 1.00 0.00 H new ATOM 0 HA THR A 37 0.539 -6.070 8.917 1.00 0.00 H new ATOM 0 HB THR A 37 1.402 -5.858 11.205 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.735 -3.538 11.178 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.635 -4.886 11.639 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.744 -6.456 10.808 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.989 -4.947 9.896 1.00 0.00 H new ATOM 497 N GLY A 38 1.767 -4.265 7.551 1.00 0.00 N ATOM 498 CA GLY A 38 2.295 -3.510 6.464 1.00 0.00 C ATOM 499 C GLY A 38 2.216 -2.036 6.728 1.00 0.00 C ATOM 500 O GLY A 38 1.288 -1.573 7.390 1.00 0.00 O ATOM 0 H GLY A 38 0.969 -3.833 8.017 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.333 -3.795 6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.745 -3.748 5.554 1.00 0.00 H new ATOM 504 N HIS A 39 3.178 -1.299 6.236 1.00 0.00 N ATOM 505 CA HIS A 39 3.180 0.137 6.392 1.00 0.00 C ATOM 506 C HIS A 39 3.862 0.771 5.208 1.00 0.00 C ATOM 507 O HIS A 39 4.728 0.164 4.578 1.00 0.00 O ATOM 508 CB HIS A 39 3.844 0.573 7.721 1.00 0.00 C ATOM 509 CG HIS A 39 5.337 0.409 7.778 1.00 0.00 C ATOM 510 ND1 HIS A 39 5.957 -0.697 8.313 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.329 1.239 7.382 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.264 -0.541 8.248 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.518 0.627 7.688 1.00 0.00 N ATOM 0 H HIS A 39 3.976 -1.670 5.720 1.00 0.00 H new ATOM 0 HA HIS A 39 2.146 0.480 6.434 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.603 1.621 7.902 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.401 -0.001 8.535 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.208 2.204 6.912 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.002 -1.249 8.594 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.446 1.011 7.512 1.00 0.00 H new ATOM 522 N CYS A 40 3.484 1.968 4.903 1.00 0.00 N ATOM 523 CA CYS A 40 4.037 2.645 3.769 1.00 0.00 C ATOM 524 C CYS A 40 5.346 3.301 4.121 1.00 0.00 C ATOM 525 O CYS A 40 5.441 4.041 5.096 1.00 0.00 O ATOM 526 CB CYS A 40 3.051 3.664 3.254 1.00 0.00 C ATOM 527 SG CYS A 40 1.450 2.939 2.805 1.00 0.00 S ATOM 0 H CYS A 40 2.790 2.503 5.425 1.00 0.00 H new ATOM 0 HA CYS A 40 4.232 1.914 2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.896 4.429 4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.475 4.163 2.382 1.00 0.00 H new ATOM 532 N GLU A 41 6.355 3.018 3.334 1.00 0.00 N ATOM 533 CA GLU A 41 7.660 3.574 3.554 1.00 0.00 C ATOM 534 C GLU A 41 8.191 4.119 2.243 1.00 0.00 C ATOM 535 O GLU A 41 8.006 3.514 1.187 1.00 0.00 O ATOM 536 CB GLU A 41 8.603 2.499 4.112 1.00 0.00 C ATOM 537 CG GLU A 41 9.561 2.989 5.197 1.00 0.00 C ATOM 538 CD GLU A 41 10.447 4.142 4.765 1.00 0.00 C ATOM 539 OE1 GLU A 41 9.991 5.306 4.816 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.607 3.894 4.390 1.00 0.00 O ATOM 0 H GLU A 41 6.291 2.398 2.527 1.00 0.00 H new ATOM 0 HA GLU A 41 7.598 4.383 4.282 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.003 1.684 4.517 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.188 2.086 3.290 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.981 3.297 6.067 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.192 2.158 5.512 1.00 0.00 H new ATOM 547 N ARG A 42 8.827 5.253 2.304 1.00 0.00 N ATOM 548 CA ARG A 42 9.374 5.870 1.128 1.00 0.00 C ATOM 549 C ARG A 42 10.779 5.389 0.884 1.00 0.00 C ATOM 550 O ARG A 42 11.683 5.635 1.679 1.00 0.00 O ATOM 551 CB ARG A 42 9.358 7.381 1.249 1.00 0.00 C ATOM 552 CG ARG A 42 8.220 8.046 0.504 1.00 0.00 C ATOM 553 CD ARG A 42 8.375 9.550 0.522 1.00 0.00 C ATOM 554 NE ARG A 42 9.719 9.956 0.089 1.00 0.00 N ATOM 555 CZ ARG A 42 10.114 11.225 -0.048 1.00 0.00 C ATOM 556 NH1 ARG A 42 9.253 12.219 0.135 1.00 0.00 N ATOM 557 NH2 ARG A 42 11.372 11.500 -0.370 1.00 0.00 N ATOM 0 H ARG A 42 8.981 5.775 3.166 1.00 0.00 H new ATOM 0 HA ARG A 42 8.750 5.585 0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.295 7.650 2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.303 7.775 0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.196 7.690 -0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.269 7.768 0.959 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.629 10.002 -0.131 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.187 9.925 1.528 1.00 0.00 H new ATOM 0 HE ARG A 42 10.395 9.221 -0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.284 12.016 0.382 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.560 13.186 0.029 1.00 0.00 H new ATOM 0 HH21 ARG A 42 12.039 10.742 -0.513 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.672 12.469 -0.474 1.00 0.00 H new ATOM 571 N ARG A 43 10.956 4.696 -0.206 1.00 0.00 N ATOM 572 CA ARG A 43 12.244 4.169 -0.578 1.00 0.00 C ATOM 573 C ARG A 43 12.812 4.992 -1.719 1.00 0.00 C ATOM 574 O ARG A 43 12.355 4.884 -2.856 1.00 0.00 O ATOM 575 CB ARG A 43 12.108 2.701 -0.999 1.00 0.00 C ATOM 576 CG ARG A 43 11.555 1.772 0.089 1.00 0.00 C ATOM 577 CD ARG A 43 12.582 1.487 1.176 1.00 0.00 C ATOM 578 NE ARG A 43 12.843 2.649 2.031 1.00 0.00 N ATOM 579 CZ ARG A 43 14.053 3.023 2.447 1.00 0.00 C ATOM 580 NH1 ARG A 43 15.136 2.365 2.044 1.00 0.00 N ATOM 581 NH2 ARG A 43 14.175 4.060 3.264 1.00 0.00 N ATOM 0 H ARG A 43 10.209 4.479 -0.866 1.00 0.00 H new ATOM 0 HA ARG A 43 12.920 4.224 0.275 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.456 2.646 -1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.086 2.334 -1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.670 2.225 0.537 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.237 0.833 -0.364 1.00 0.00 H new ATOM 0 HD2 ARG A 43 12.231 0.660 1.793 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.515 1.166 0.713 1.00 0.00 H new ATOM 0 HE ARG A 43 12.044 3.210 2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.044 1.569 1.413 1.00 0.00 H new ATOM 0 HH12 ARG A 43 16.059 2.656 2.366 1.00 0.00 H new ATOM 0 HH21 ARG A 43 13.345 4.568 3.571 1.00 0.00 H new ATOM 0 HH22 ARG A 43 15.099 4.350 3.585 1.00 0.00 H new ATOM 595 N GLY A 44 13.776 5.845 -1.402 1.00 0.00 N ATOM 596 CA GLY A 44 14.388 6.691 -2.412 1.00 0.00 C ATOM 597 C GLY A 44 13.372 7.583 -3.098 1.00 0.00 C ATOM 598 O GLY A 44 13.280 7.607 -4.324 1.00 0.00 O ATOM 0 H GLY A 44 14.148 5.968 -0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.158 7.308 -1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.883 6.067 -3.156 1.00 0.00 H new ATOM 602 N GLY A 45 12.600 8.319 -2.304 1.00 0.00 N ATOM 603 CA GLY A 45 11.571 9.189 -2.853 1.00 0.00 C ATOM 604 C GLY A 45 10.316 8.451 -3.282 1.00 0.00 C ATOM 605 O GLY A 45 9.249 9.052 -3.407 1.00 0.00 O ATOM 0 H GLY A 45 12.668 8.329 -1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.305 9.938 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 45 11.979 9.724 -3.711 1.00 0.00 H new ATOM 609 N ARG A 46 10.443 7.160 -3.494 1.00 0.00 N ATOM 610 CA ARG A 46 9.342 6.352 -3.981 1.00 0.00 C ATOM 611 C ARG A 46 8.522 5.746 -2.848 1.00 0.00 C ATOM 612 O ARG A 46 9.012 4.903 -2.096 1.00 0.00 O ATOM 613 CB ARG A 46 9.871 5.258 -4.887 1.00 0.00 C ATOM 614 CG ARG A 46 10.612 5.789 -6.098 1.00 0.00 C ATOM 615 CD ARG A 46 9.700 6.615 -6.990 1.00 0.00 C ATOM 616 NE ARG A 46 10.364 7.011 -8.227 1.00 0.00 N ATOM 617 CZ ARG A 46 9.820 7.794 -9.161 1.00 0.00 C ATOM 618 NH1 ARG A 46 8.614 8.325 -8.977 1.00 0.00 N ATOM 619 NH2 ARG A 46 10.492 8.062 -10.269 1.00 0.00 N ATOM 0 H ARG A 46 11.307 6.641 -3.335 1.00 0.00 H new ATOM 0 HA ARG A 46 8.677 7.008 -4.543 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.538 4.613 -4.315 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.039 4.639 -5.222 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.454 6.399 -5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.024 4.956 -6.668 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.805 6.040 -7.226 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.374 7.505 -6.452 1.00 0.00 H new ATOM 0 HE ARG A 46 11.310 6.665 -8.389 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.099 8.135 -8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.205 8.922 -9.695 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.424 7.670 -10.408 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.078 8.660 -10.984 1.00 0.00 H new ATOM 633 N PRO A 47 7.260 6.170 -2.704 1.00 0.00 N ATOM 634 CA PRO A 47 6.359 5.624 -1.692 1.00 0.00 C ATOM 635 C PRO A 47 6.043 4.165 -1.977 1.00 0.00 C ATOM 636 O PRO A 47 5.407 3.846 -2.971 1.00 0.00 O ATOM 637 CB PRO A 47 5.099 6.475 -1.837 1.00 0.00 C ATOM 638 CG PRO A 47 5.157 7.009 -3.226 1.00 0.00 C ATOM 639 CD PRO A 47 6.608 7.214 -3.518 1.00 0.00 C ATOM 0 HA PRO A 47 6.787 5.654 -0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.200 5.880 -1.680 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.080 7.281 -1.104 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.710 6.311 -3.933 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.604 7.945 -3.309 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.827 7.094 -4.579 1.00 0.00 H new ATOM 0 HD3 PRO A 47 6.940 8.213 -3.235 1.00 0.00 H new ATOM 647 N THR A 48 6.486 3.287 -1.117 1.00 0.00 N ATOM 648 CA THR A 48 6.300 1.872 -1.336 1.00 0.00 C ATOM 649 C THR A 48 5.644 1.215 -0.121 1.00 0.00 C ATOM 650 O THR A 48 5.735 1.722 0.995 1.00 0.00 O ATOM 651 CB THR A 48 7.661 1.196 -1.619 1.00 0.00 C ATOM 652 OG1 THR A 48 8.423 2.015 -2.517 1.00 0.00 O ATOM 653 CG2 THR A 48 7.471 -0.181 -2.246 1.00 0.00 C ATOM 0 H THR A 48 6.979 3.524 -0.256 1.00 0.00 H new ATOM 0 HA THR A 48 5.645 1.744 -2.198 1.00 0.00 H new ATOM 0 HB THR A 48 8.187 1.079 -0.671 1.00 0.00 H new ATOM 0 HG1 THR A 48 9.287 1.588 -2.696 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.445 -0.633 -2.434 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.902 -0.815 -1.566 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.930 -0.081 -3.187 1.00 0.00 H new ATOM 661 N CYS A 49 4.968 0.108 -0.348 1.00 0.00 N ATOM 662 CA CYS A 49 4.348 -0.638 0.724 1.00 0.00 C ATOM 663 C CYS A 49 5.304 -1.706 1.222 1.00 0.00 C ATOM 664 O CYS A 49 5.582 -2.681 0.516 1.00 0.00 O ATOM 665 CB CYS A 49 3.054 -1.288 0.234 1.00 0.00 C ATOM 666 SG CYS A 49 2.308 -2.461 1.410 1.00 0.00 S ATOM 0 H CYS A 49 4.834 -0.297 -1.275 1.00 0.00 H new ATOM 0 HA CYS A 49 4.112 0.044 1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.329 -0.504 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.256 -1.809 -0.702 1.00 0.00 H new ATOM 671 N VAL A 50 5.823 -1.519 2.425 1.00 0.00 N ATOM 672 CA VAL A 50 6.759 -2.462 2.990 1.00 0.00 C ATOM 673 C VAL A 50 6.087 -3.274 4.098 1.00 0.00 C ATOM 674 O VAL A 50 5.442 -2.719 5.000 1.00 0.00 O ATOM 675 CB VAL A 50 8.049 -1.761 3.517 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.710 -0.952 2.412 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.751 -0.879 4.711 1.00 0.00 C ATOM 0 H VAL A 50 5.609 -0.722 3.024 1.00 0.00 H new ATOM 0 HA VAL A 50 7.068 -3.140 2.194 1.00 0.00 H new ATOM 0 HB VAL A 50 8.739 -2.540 3.840 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.608 -0.471 2.800 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.980 -1.613 1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 50 8.017 -0.191 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.672 -0.406 5.053 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.033 -0.111 4.425 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.334 -1.485 5.516 1.00 0.00 H new ATOM 687 N CYS A 51 6.204 -4.574 4.010 1.00 0.00 N ATOM 688 CA CYS A 51 5.568 -5.447 4.972 1.00 0.00 C ATOM 689 C CYS A 51 6.534 -5.903 6.044 1.00 0.00 C ATOM 690 O CYS A 51 7.743 -5.979 5.825 1.00 0.00 O ATOM 691 CB CYS A 51 4.962 -6.654 4.275 1.00 0.00 C ATOM 692 SG CYS A 51 3.867 -6.238 2.881 1.00 0.00 S ATOM 0 H CYS A 51 6.733 -5.055 3.283 1.00 0.00 H new ATOM 0 HA CYS A 51 4.777 -4.874 5.456 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.767 -7.292 3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.398 -7.236 5.004 1.00 0.00 H new ATOM 697 N SER A 52 5.991 -6.197 7.203 1.00 0.00 N ATOM 698 CA SER A 52 6.765 -6.688 8.308 1.00 0.00 C ATOM 699 C SER A 52 6.142 -7.977 8.828 1.00 0.00 C ATOM 700 O SER A 52 4.929 -8.197 8.676 1.00 0.00 O ATOM 701 CB SER A 52 6.817 -5.639 9.421 1.00 0.00 C ATOM 702 OG SER A 52 7.198 -4.371 8.909 1.00 0.00 O ATOM 0 H SER A 52 4.995 -6.100 7.402 1.00 0.00 H new ATOM 0 HA SER A 52 7.783 -6.890 7.975 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.841 -5.563 9.900 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.525 -5.953 10.188 1.00 0.00 H new ATOM 0 HG SER A 52 7.222 -3.717 9.639 1.00 0.00 H new