USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 32 LYS NZ :NH3+ 158:sc= 0 (180deg=0) USER MOD Set 1.2: A 46 GLN : amide:sc= 0 X(o=0,f=0.31) USER MOD Single : A 9 THR OG1 : rot 22:sc= 0.789 USER MOD Single : A 11 ASN : amide:sc= -2.91! K(o=-2.9!,f=-0.83) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0308 (180deg=-0.275) USER MOD Single : A 21 THR OG1 : rot 54:sc= 0.366 USER MOD Single : A 23 SER OG : rot 91:sc= 0.339 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc=-0.00197 K(o=-0.002,f=-1.2) USER MOD Single : A 40 ASN : amide:sc= 0.095 K(o=0.095,f=-5.1!) USER MOD Single : A 41 TYR OH : rot 165:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.0799 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 4.248 5.174 -1.823 1.00 0.00 N ATOM 91 CA THR A 9 4.584 3.898 -2.441 1.00 0.00 C ATOM 92 C THR A 9 4.162 2.730 -1.558 1.00 0.00 C ATOM 93 O THR A 9 4.680 2.554 -0.454 1.00 0.00 O ATOM 94 CB THR A 9 6.094 3.792 -2.726 1.00 0.00 C ATOM 95 OG1 THR A 9 6.827 3.810 -1.495 1.00 0.00 O ATOM 96 CG2 THR A 9 6.559 4.937 -3.614 1.00 0.00 C ATOM 0 HA THR A 9 4.039 3.851 -3.384 1.00 0.00 H new ATOM 0 HB THR A 9 6.278 2.852 -3.246 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.240 3.533 -0.761 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.628 4.841 -3.801 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.020 4.905 -4.561 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.362 5.887 -3.116 1.00 0.00 H new ATOM 104 N CYS A 10 3.220 1.933 -2.048 1.00 0.00 N ATOM 105 CA CYS A 10 2.728 0.780 -1.303 1.00 0.00 C ATOM 106 C CYS A 10 3.825 -0.267 -1.135 1.00 0.00 C ATOM 107 O CYS A 10 4.551 -0.578 -2.078 1.00 0.00 O ATOM 108 CB CYS A 10 1.523 0.163 -2.015 1.00 0.00 C ATOM 109 SG CYS A 10 -0.005 1.146 -1.880 1.00 0.00 S ATOM 0 H CYS A 10 2.781 2.064 -2.959 1.00 0.00 H new ATOM 0 HA CYS A 10 2.421 1.121 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.766 0.032 -3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.341 -0.830 -1.604 1.00 0.00 H new ATOM 114 N ASN A 11 3.939 -0.808 0.073 1.00 0.00 N ATOM 115 CA ASN A 11 4.947 -1.820 0.366 1.00 0.00 C ATOM 116 C ASN A 11 4.314 -3.047 1.014 1.00 0.00 C ATOM 117 O ASN A 11 3.187 -2.991 1.509 1.00 0.00 O ATOM 118 CB ASN A 11 6.026 -1.244 1.286 1.00 0.00 C ATOM 119 CG ASN A 11 7.025 -2.294 1.733 1.00 0.00 C ATOM 120 OD1 ASN A 11 7.952 -2.637 1.000 1.00 0.00 O ATOM 121 ND2 ASN A 11 6.839 -2.808 2.943 1.00 0.00 N ATOM 0 H ASN A 11 3.345 -0.562 0.865 1.00 0.00 H new ATOM 0 HA ASN A 11 5.405 -2.123 -0.575 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.553 -0.443 0.767 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.553 -0.800 2.162 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.479 -3.518 3.300 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.056 -2.493 3.516 1.00 0.00 H new ATOM 128 N LYS A 12 5.045 -4.156 1.010 1.00 0.00 N ATOM 129 CA LYS A 12 4.558 -5.398 1.599 1.00 0.00 C ATOM 130 C LYS A 12 3.924 -5.141 2.962 1.00 0.00 C ATOM 131 O LYS A 12 2.745 -5.429 3.174 1.00 0.00 O ATOM 132 CB LYS A 12 5.702 -6.404 1.738 1.00 0.00 C ATOM 133 CG LYS A 12 5.878 -7.297 0.522 1.00 0.00 C ATOM 134 CD LYS A 12 6.839 -6.688 -0.484 1.00 0.00 C ATOM 135 CE LYS A 12 8.281 -7.061 -0.175 1.00 0.00 C ATOM 136 NZ LYS A 12 9.197 -6.703 -1.292 1.00 0.00 N ATOM 0 H LYS A 12 5.979 -4.220 0.605 1.00 0.00 H new ATOM 0 HA LYS A 12 3.798 -5.812 0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.631 -5.863 1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.522 -7.028 2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.249 -8.272 0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.910 -7.462 0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.581 -7.028 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.734 -5.603 -0.479 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.601 -6.552 0.734 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.346 -8.132 0.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.170 -6.973 -1.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.907 -7.208 -2.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.155 -5.678 -1.461 1.00 0.00 H new ATOM 150 N PHE A 13 4.711 -4.597 3.883 1.00 0.00 N ATOM 151 CA PHE A 13 4.226 -4.301 5.226 1.00 0.00 C ATOM 152 C PHE A 13 2.985 -3.417 5.174 1.00 0.00 C ATOM 153 O PHE A 13 1.934 -3.771 5.708 1.00 0.00 O ATOM 154 CB PHE A 13 5.320 -3.615 6.047 1.00 0.00 C ATOM 155 CG PHE A 13 5.040 -3.596 7.522 1.00 0.00 C ATOM 156 CD1 PHE A 13 4.967 -4.778 8.243 1.00 0.00 C ATOM 157 CD2 PHE A 13 4.849 -2.397 8.190 1.00 0.00 C ATOM 158 CE1 PHE A 13 4.709 -4.764 9.601 1.00 0.00 C ATOM 159 CE2 PHE A 13 4.592 -2.377 9.547 1.00 0.00 C ATOM 160 CZ PHE A 13 4.520 -3.562 10.253 1.00 0.00 C ATOM 0 H PHE A 13 5.688 -4.352 3.724 1.00 0.00 H new ATOM 0 HA PHE A 13 3.959 -5.244 5.704 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.268 -4.124 5.872 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.439 -2.590 5.695 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.113 -5.721 7.738 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.902 -1.467 7.643 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.655 -5.692 10.151 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.447 -1.435 10.056 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.316 -3.548 11.313 1.00 0.00 H new ATOM 170 N ARG A 14 3.114 -2.263 4.526 1.00 0.00 N ATOM 171 CA ARG A 14 2.004 -1.327 4.404 1.00 0.00 C ATOM 172 C ARG A 14 0.690 -2.068 4.169 1.00 0.00 C ATOM 173 O ARG A 14 -0.312 -1.805 4.834 1.00 0.00 O ATOM 174 CB ARG A 14 2.260 -0.345 3.259 1.00 0.00 C ATOM 175 CG ARG A 14 3.547 0.448 3.414 1.00 0.00 C ATOM 176 CD ARG A 14 3.392 1.569 4.431 1.00 0.00 C ATOM 177 NE ARG A 14 4.239 2.716 4.116 1.00 0.00 N ATOM 178 CZ ARG A 14 4.657 3.592 5.022 1.00 0.00 C ATOM 179 NH1 ARG A 14 4.309 3.453 6.294 1.00 0.00 N ATOM 180 NH2 ARG A 14 5.426 4.610 4.657 1.00 0.00 N ATOM 0 H ARG A 14 3.977 -1.955 4.078 1.00 0.00 H new ATOM 0 HA ARG A 14 1.926 -0.772 5.339 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.294 -0.896 2.319 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.422 0.348 3.192 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.351 -0.219 3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.836 0.867 2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.350 1.887 4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.643 1.195 5.424 1.00 0.00 H new ATOM 0 HE ARG A 14 4.525 2.852 3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.719 2.671 6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.632 4.128 6.988 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.696 4.720 3.680 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.747 5.282 5.354 1.00 0.00 H new ATOM 194 N CYS A 15 0.703 -2.995 3.217 1.00 0.00 N ATOM 195 CA CYS A 15 -0.486 -3.774 2.892 1.00 0.00 C ATOM 196 C CYS A 15 -1.335 -4.016 4.137 1.00 0.00 C ATOM 197 O CYS A 15 -1.114 -4.973 4.876 1.00 0.00 O ATOM 198 CB CYS A 15 -0.089 -5.112 2.265 1.00 0.00 C ATOM 199 SG CYS A 15 1.034 -4.960 0.839 1.00 0.00 S ATOM 0 H CYS A 15 1.524 -3.225 2.657 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.078 -3.205 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.388 -5.730 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.992 -5.635 1.949 1.00 0.00 H new ATOM 204 N GLY A 16 -2.310 -3.139 4.361 1.00 0.00 N ATOM 205 CA GLY A 16 -3.178 -3.274 5.516 1.00 0.00 C ATOM 206 C GLY A 16 -2.910 -2.217 6.569 1.00 0.00 C ATOM 207 O GLY A 16 -2.780 -2.530 7.752 1.00 0.00 O ATOM 0 H GLY A 16 -2.514 -2.338 3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.218 -3.208 5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.042 -4.262 5.955 1.00 0.00 H new ATOM 211 N GLU A 17 -2.826 -0.962 6.139 1.00 0.00 N ATOM 212 CA GLU A 17 -2.569 0.144 7.053 1.00 0.00 C ATOM 213 C GLU A 17 -3.714 1.152 7.025 1.00 0.00 C ATOM 214 O GLU A 17 -4.452 1.243 6.043 1.00 0.00 O ATOM 215 CB GLU A 17 -1.254 0.839 6.692 1.00 0.00 C ATOM 216 CG GLU A 17 -1.230 1.400 5.281 1.00 0.00 C ATOM 217 CD GLU A 17 -0.008 2.259 5.015 1.00 0.00 C ATOM 218 OE1 GLU A 17 0.610 2.727 5.993 1.00 0.00 O ATOM 219 OE2 GLU A 17 0.328 2.461 3.830 1.00 0.00 O ATOM 0 H GLU A 17 -2.932 -0.686 5.163 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.492 -0.263 8.061 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.075 1.649 7.399 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.435 0.129 6.806 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.254 0.577 4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.129 1.993 5.114 1.00 0.00 H new ATOM 226 N LYS A 18 -3.858 1.906 8.109 1.00 0.00 N ATOM 227 CA LYS A 18 -4.912 2.908 8.210 1.00 0.00 C ATOM 228 C LYS A 18 -4.366 4.217 8.772 1.00 0.00 C ATOM 229 O LYS A 18 -4.521 4.506 9.959 1.00 0.00 O ATOM 230 CB LYS A 18 -6.049 2.395 9.096 1.00 0.00 C ATOM 231 CG LYS A 18 -6.853 1.271 8.464 1.00 0.00 C ATOM 232 CD LYS A 18 -8.017 1.808 7.651 1.00 0.00 C ATOM 233 CE LYS A 18 -9.180 2.216 8.543 1.00 0.00 C ATOM 234 NZ LYS A 18 -9.831 1.037 9.179 1.00 0.00 N ATOM 0 H LYS A 18 -3.257 1.842 8.931 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.297 3.096 7.208 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.633 2.046 10.041 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.719 3.223 9.329 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.204 0.675 7.822 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.228 0.608 9.243 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.688 2.666 7.066 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.349 1.048 6.944 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.823 2.895 9.317 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.916 2.763 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.783 1.300 9.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.904 0.265 8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.262 0.722 9.990 1.00 0.00 H new ATOM 248 N ARG A 19 -3.729 5.005 7.913 1.00 0.00 N ATOM 249 CA ARG A 19 -3.162 6.283 8.324 1.00 0.00 C ATOM 250 C ARG A 19 -2.672 7.076 7.115 1.00 0.00 C ATOM 251 O ARG A 19 -1.684 6.709 6.478 1.00 0.00 O ATOM 252 CB ARG A 19 -2.007 6.062 9.302 1.00 0.00 C ATOM 253 CG ARG A 19 -0.814 5.349 8.686 1.00 0.00 C ATOM 254 CD ARG A 19 0.043 4.676 9.747 1.00 0.00 C ATOM 255 NE ARG A 19 -0.554 3.431 10.223 1.00 0.00 N ATOM 256 CZ ARG A 19 -0.063 2.721 11.234 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.025 3.132 11.871 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.662 1.598 11.609 1.00 0.00 N ATOM 0 H ARG A 19 -3.593 4.781 6.927 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.946 6.856 8.820 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.682 7.027 9.691 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.367 5.482 10.151 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.164 4.603 7.972 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.209 6.064 8.129 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.032 4.471 9.338 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.181 5.357 10.587 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.393 3.088 9.755 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.488 3.995 11.586 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.399 2.585 12.646 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.499 1.279 11.122 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.285 1.053 12.385 1.00 0.00 H new ATOM 272 N LEU A 20 -3.371 8.162 6.804 1.00 0.00 N ATOM 273 CA LEU A 20 -3.008 9.006 5.671 1.00 0.00 C ATOM 274 C LEU A 20 -3.871 10.263 5.631 1.00 0.00 C ATOM 275 O LEU A 20 -4.985 10.283 6.155 1.00 0.00 O ATOM 276 CB LEU A 20 -3.159 8.229 4.362 1.00 0.00 C ATOM 277 CG LEU A 20 -4.578 8.128 3.801 1.00 0.00 C ATOM 278 CD1 LEU A 20 -4.547 7.672 2.350 1.00 0.00 C ATOM 279 CD2 LEU A 20 -5.416 7.177 4.643 1.00 0.00 C ATOM 0 H LEU A 20 -4.192 8.479 7.320 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.967 9.305 5.791 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.525 8.698 3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.778 7.219 4.516 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.036 9.116 3.840 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.566 7.606 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.982 8.390 1.755 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.071 6.693 2.286 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.423 7.117 4.230 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.961 6.187 4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.466 7.546 5.668 1.00 0.00 H new ATOM 291 N THR A 21 -3.350 11.313 5.003 1.00 0.00 N ATOM 292 CA THR A 21 -4.072 12.575 4.893 1.00 0.00 C ATOM 293 C THR A 21 -3.915 13.179 3.502 1.00 0.00 C ATOM 294 O THR A 21 -2.859 13.713 3.163 1.00 0.00 O ATOM 295 CB THR A 21 -3.585 13.593 5.941 1.00 0.00 C ATOM 296 OG1 THR A 21 -2.159 13.705 5.890 1.00 0.00 O ATOM 297 CG2 THR A 21 -4.017 13.179 7.339 1.00 0.00 C ATOM 0 H THR A 21 -2.430 11.314 4.563 1.00 0.00 H new ATOM 0 HA THR A 21 -5.124 12.354 5.073 1.00 0.00 H new ATOM 0 HB THR A 21 -4.033 14.560 5.711 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.879 13.907 4.973 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.662 13.913 8.062 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.105 13.124 7.382 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.595 12.202 7.576 1.00 0.00 H new ATOM 305 N ARG A 22 -4.971 13.091 2.701 1.00 0.00 N ATOM 306 CA ARG A 22 -4.950 13.629 1.346 1.00 0.00 C ATOM 307 C ARG A 22 -3.609 13.351 0.673 1.00 0.00 C ATOM 308 O ARG A 22 -2.996 14.249 0.096 1.00 0.00 O ATOM 309 CB ARG A 22 -5.220 15.134 1.368 1.00 0.00 C ATOM 310 CG ARG A 22 -5.491 15.724 -0.006 1.00 0.00 C ATOM 311 CD ARG A 22 -5.515 17.245 0.036 1.00 0.00 C ATOM 312 NE ARG A 22 -6.137 17.815 -1.156 1.00 0.00 N ATOM 313 CZ ARG A 22 -5.543 17.861 -2.344 1.00 0.00 C ATOM 314 NH1 ARG A 22 -4.320 17.374 -2.498 1.00 0.00 N ATOM 315 NH2 ARG A 22 -6.174 18.397 -3.381 1.00 0.00 N ATOM 0 H ARG A 22 -5.853 12.652 2.967 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.735 13.135 0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.075 15.332 2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.363 15.642 1.810 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.724 15.390 -0.704 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.445 15.354 -0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.058 17.575 0.921 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.496 17.621 0.129 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.078 18.199 -1.072 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.831 16.962 -1.703 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.868 17.411 -3.411 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.115 18.774 -3.266 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.718 18.432 -4.293 1.00 0.00 H new ATOM 329 N SER A 23 -3.160 12.102 0.750 1.00 0.00 N ATOM 330 CA SER A 23 -1.890 11.708 0.152 1.00 0.00 C ATOM 331 C SER A 23 -2.094 11.206 -1.274 1.00 0.00 C ATOM 332 O SER A 23 -3.217 10.904 -1.684 1.00 0.00 O ATOM 333 CB SER A 23 -1.221 10.622 0.996 1.00 0.00 C ATOM 334 OG SER A 23 -1.934 9.401 0.917 1.00 0.00 O ATOM 0 H SER A 23 -3.657 11.346 1.221 1.00 0.00 H new ATOM 0 HA SER A 23 -1.243 12.585 0.121 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.197 10.471 0.654 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.166 10.947 2.035 1.00 0.00 H new ATOM 0 HG SER A 23 -1.582 8.864 0.177 1.00 0.00 H new ATOM 340 N LEU A 24 -1.003 11.119 -2.026 1.00 0.00 N ATOM 341 CA LEU A 24 -1.060 10.652 -3.407 1.00 0.00 C ATOM 342 C LEU A 24 -2.060 9.510 -3.556 1.00 0.00 C ATOM 343 O LEU A 24 -2.911 9.528 -4.445 1.00 0.00 O ATOM 344 CB LEU A 24 0.325 10.196 -3.869 1.00 0.00 C ATOM 345 CG LEU A 24 1.204 11.269 -4.513 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.674 10.992 -4.235 1.00 0.00 C ATOM 347 CD2 LEU A 24 0.949 11.340 -6.012 1.00 0.00 C ATOM 0 H LEU A 24 -0.068 11.366 -1.703 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.390 11.482 -4.032 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.856 9.787 -3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.198 9.382 -4.583 1.00 0.00 H new ATOM 0 HG LEU A 24 0.946 12.233 -4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.284 11.766 -4.701 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.847 10.992 -3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.945 10.019 -4.646 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.583 12.109 -6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.178 10.376 -6.466 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.098 11.586 -6.192 1.00 0.00 H new ATOM 359 N CYS A 25 -1.952 8.519 -2.677 1.00 0.00 N ATOM 360 CA CYS A 25 -2.848 7.369 -2.709 1.00 0.00 C ATOM 361 C CYS A 25 -2.858 6.651 -1.362 1.00 0.00 C ATOM 362 O CYS A 25 -2.136 7.029 -0.440 1.00 0.00 O ATOM 363 CB CYS A 25 -2.427 6.398 -3.813 1.00 0.00 C ATOM 364 SG CYS A 25 -0.633 6.092 -3.889 1.00 0.00 S ATOM 0 H CYS A 25 -1.253 8.489 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.855 7.730 -2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.941 5.449 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.759 6.791 -4.774 1.00 0.00 H new ATOM 369 N ALA A 26 -3.682 5.613 -1.257 1.00 0.00 N ATOM 370 CA ALA A 26 -3.785 4.840 -0.025 1.00 0.00 C ATOM 371 C ALA A 26 -3.433 3.377 -0.265 1.00 0.00 C ATOM 372 O ALA A 26 -3.608 2.857 -1.368 1.00 0.00 O ATOM 373 CB ALA A 26 -5.185 4.961 0.558 1.00 0.00 C ATOM 0 H ALA A 26 -4.288 5.288 -2.010 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.070 5.245 0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.248 4.379 1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.399 6.007 0.775 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.912 4.583 -0.161 1.00 0.00 H new ATOM 379 N CYS A 27 -2.937 2.714 0.775 1.00 0.00 N ATOM 380 CA CYS A 27 -2.559 1.309 0.679 1.00 0.00 C ATOM 381 C CYS A 27 -3.383 0.457 1.639 1.00 0.00 C ATOM 382 O CYS A 27 -2.851 -0.413 2.326 1.00 0.00 O ATOM 383 CB CYS A 27 -1.069 1.138 0.978 1.00 0.00 C ATOM 384 SG CYS A 27 0.025 2.101 -0.115 1.00 0.00 S ATOM 0 H CYS A 27 -2.787 3.128 1.695 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.759 0.974 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.881 1.430 2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.811 0.082 0.893 1.00 0.00 H new ATOM 389 N SER A 28 -4.687 0.716 1.680 1.00 0.00 N ATOM 390 CA SER A 28 -5.585 -0.026 2.558 1.00 0.00 C ATOM 391 C SER A 28 -6.731 -0.647 1.765 1.00 0.00 C ATOM 392 O SER A 28 -6.951 -0.307 0.602 1.00 0.00 O ATOM 393 CB SER A 28 -6.143 0.895 3.645 1.00 0.00 C ATOM 394 OG SER A 28 -7.287 1.594 3.184 1.00 0.00 O ATOM 0 H SER A 28 -5.144 1.433 1.116 1.00 0.00 H new ATOM 0 HA SER A 28 -5.015 -0.828 3.027 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.402 0.308 4.526 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.377 1.607 3.951 1.00 0.00 H new ATOM 0 HG SER A 28 -7.625 2.174 3.898 1.00 0.00 H new ATOM 400 N ASP A 29 -7.456 -1.560 2.403 1.00 0.00 N ATOM 401 CA ASP A 29 -8.580 -2.230 1.758 1.00 0.00 C ATOM 402 C ASP A 29 -9.598 -1.214 1.248 1.00 0.00 C ATOM 403 O ASP A 29 -10.140 -1.360 0.152 1.00 0.00 O ATOM 404 CB ASP A 29 -9.252 -3.198 2.733 1.00 0.00 C ATOM 405 CG ASP A 29 -8.453 -4.471 2.927 1.00 0.00 C ATOM 406 OD1 ASP A 29 -7.213 -4.421 2.784 1.00 0.00 O ATOM 407 OD2 ASP A 29 -9.066 -5.518 3.223 1.00 0.00 O ATOM 0 H ASP A 29 -7.286 -1.853 3.365 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.196 -2.792 0.907 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.385 -2.705 3.696 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.246 -3.449 2.364 1.00 0.00 H new ATOM 412 N ASP A 30 -9.853 -0.186 2.050 1.00 0.00 N ATOM 413 CA ASP A 30 -10.805 0.855 1.679 1.00 0.00 C ATOM 414 C ASP A 30 -10.559 1.334 0.253 1.00 0.00 C ATOM 415 O ASP A 30 -11.496 1.689 -0.465 1.00 0.00 O ATOM 416 CB ASP A 30 -10.710 2.032 2.650 1.00 0.00 C ATOM 417 CG ASP A 30 -11.956 2.896 2.638 1.00 0.00 C ATOM 418 OD1 ASP A 30 -12.726 2.811 1.658 1.00 0.00 O ATOM 419 OD2 ASP A 30 -12.161 3.655 3.607 1.00 0.00 O ATOM 0 H ASP A 30 -9.414 -0.051 2.961 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.808 0.431 1.732 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.543 1.654 3.659 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -9.845 2.643 2.392 1.00 0.00 H new ATOM 424 N CYS A 31 -9.294 1.342 -0.153 1.00 0.00 N ATOM 425 CA CYS A 31 -8.924 1.780 -1.494 1.00 0.00 C ATOM 426 C CYS A 31 -9.546 0.875 -2.553 1.00 0.00 C ATOM 427 O CYS A 31 -10.033 1.347 -3.581 1.00 0.00 O ATOM 428 CB CYS A 31 -7.401 1.790 -1.647 1.00 0.00 C ATOM 429 SG CYS A 31 -6.702 0.212 -2.228 1.00 0.00 S ATOM 0 H CYS A 31 -8.508 1.050 0.427 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.304 2.791 -1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.122 2.578 -2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.952 2.042 -0.687 1.00 0.00 H new ATOM 434 N LYS A 32 -9.527 -0.428 -2.295 1.00 0.00 N ATOM 435 CA LYS A 32 -10.090 -1.401 -3.223 1.00 0.00 C ATOM 436 C LYS A 32 -11.512 -1.013 -3.621 1.00 0.00 C ATOM 437 O LYS A 32 -11.905 -1.167 -4.777 1.00 0.00 O ATOM 438 CB LYS A 32 -10.088 -2.797 -2.596 1.00 0.00 C ATOM 439 CG LYS A 32 -8.727 -3.471 -2.618 1.00 0.00 C ATOM 440 CD LYS A 32 -8.528 -4.285 -3.884 1.00 0.00 C ATOM 441 CE LYS A 32 -7.205 -5.037 -3.862 1.00 0.00 C ATOM 442 NZ LYS A 32 -6.794 -5.476 -5.225 1.00 0.00 N ATOM 0 H LYS A 32 -9.127 -0.835 -1.450 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.470 -1.412 -4.119 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.431 -2.723 -1.564 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.804 -3.425 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.945 -2.716 -2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.627 -4.120 -1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.349 -4.994 -3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.558 -3.625 -4.751 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.431 -4.398 -3.437 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.292 -5.907 -3.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.767 -5.639 -5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.288 -6.358 -5.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.040 -4.739 -5.916 1.00 0.00 H new ATOM 456 N ASP A 33 -12.274 -0.511 -2.657 1.00 0.00 N ATOM 457 CA ASP A 33 -13.651 -0.100 -2.907 1.00 0.00 C ATOM 458 C ASP A 33 -13.698 1.299 -3.514 1.00 0.00 C ATOM 459 O ASP A 33 -14.224 1.493 -4.610 1.00 0.00 O ATOM 460 CB ASP A 33 -14.460 -0.134 -1.610 1.00 0.00 C ATOM 461 CG ASP A 33 -14.644 -1.543 -1.080 1.00 0.00 C ATOM 462 OD1 ASP A 33 -15.051 -2.423 -1.866 1.00 0.00 O ATOM 463 OD2 ASP A 33 -14.383 -1.763 0.122 1.00 0.00 O ATOM 0 H ASP A 33 -11.962 -0.378 -1.695 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.090 -0.800 -3.618 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -13.958 0.472 -0.856 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -15.437 0.317 -1.783 1.00 0.00 H new ATOM 468 N GLN A 34 -13.145 2.270 -2.794 1.00 0.00 N ATOM 469 CA GLN A 34 -13.126 3.651 -3.261 1.00 0.00 C ATOM 470 C GLN A 34 -12.455 3.755 -4.626 1.00 0.00 C ATOM 471 O GLN A 34 -13.058 4.220 -5.592 1.00 0.00 O ATOM 472 CB GLN A 34 -12.400 4.542 -2.253 1.00 0.00 C ATOM 473 CG GLN A 34 -13.275 4.987 -1.092 1.00 0.00 C ATOM 474 CD GLN A 34 -12.726 6.208 -0.381 1.00 0.00 C ATOM 475 OE1 GLN A 34 -11.626 6.673 -0.681 1.00 0.00 O ATOM 476 NE2 GLN A 34 -13.491 6.735 0.567 1.00 0.00 N ATOM 0 H GLN A 34 -12.704 2.126 -1.885 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.158 3.990 -3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.537 4.004 -1.861 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.019 5.424 -2.768 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.277 5.206 -1.461 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -13.370 4.168 -0.379 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.396 6.317 0.783 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.174 7.558 1.079 1.00 0.00 H new ATOM 485 N GLY A 35 -11.201 3.318 -4.698 1.00 0.00 N ATOM 486 CA GLY A 35 -10.467 3.371 -5.949 1.00 0.00 C ATOM 487 C GLY A 35 -9.309 4.348 -5.902 1.00 0.00 C ATOM 488 O GLY A 35 -9.098 5.116 -6.841 1.00 0.00 O ATOM 0 H GLY A 35 -10.680 2.928 -3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.090 2.377 -6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.146 3.656 -6.753 1.00 0.00 H new ATOM 492 N ASP A 36 -8.560 4.322 -4.806 1.00 0.00 N ATOM 493 CA ASP A 36 -7.417 5.213 -4.639 1.00 0.00 C ATOM 494 C ASP A 36 -6.171 4.429 -4.242 1.00 0.00 C ATOM 495 O ASP A 36 -5.397 4.862 -3.388 1.00 0.00 O ATOM 496 CB ASP A 36 -7.723 6.276 -3.583 1.00 0.00 C ATOM 497 CG ASP A 36 -6.540 7.186 -3.318 1.00 0.00 C ATOM 498 OD1 ASP A 36 -6.242 8.038 -4.181 1.00 0.00 O ATOM 499 OD2 ASP A 36 -5.911 7.046 -2.248 1.00 0.00 O ATOM 0 H ASP A 36 -8.723 3.694 -4.019 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.227 5.704 -5.594 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.572 6.875 -3.911 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.017 5.787 -2.654 1.00 0.00 H new ATOM 504 N CYS A 37 -5.981 3.272 -4.869 1.00 0.00 N ATOM 505 CA CYS A 37 -4.829 2.426 -4.581 1.00 0.00 C ATOM 506 C CYS A 37 -3.635 2.822 -5.445 1.00 0.00 C ATOM 507 O CYS A 37 -3.777 3.073 -6.643 1.00 0.00 O ATOM 508 CB CYS A 37 -5.179 0.955 -4.818 1.00 0.00 C ATOM 509 SG CYS A 37 -6.866 0.499 -4.301 1.00 0.00 S ATOM 0 H CYS A 37 -6.610 2.899 -5.580 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.560 2.564 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.063 0.731 -5.878 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.465 0.331 -4.280 1.00 0.00 H new ATOM 514 N CYS A 38 -2.458 2.875 -4.829 1.00 0.00 N ATOM 515 CA CYS A 38 -1.239 3.239 -5.540 1.00 0.00 C ATOM 516 C CYS A 38 -0.979 2.283 -6.701 1.00 0.00 C ATOM 517 O CYS A 38 -1.188 1.076 -6.583 1.00 0.00 O ATOM 518 CB CYS A 38 -0.045 3.234 -4.584 1.00 0.00 C ATOM 519 SG CYS A 38 -0.266 4.286 -3.113 1.00 0.00 S ATOM 0 H CYS A 38 -2.323 2.670 -3.839 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.370 4.244 -5.942 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.143 2.210 -4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.841 3.566 -5.125 1.00 0.00 H new ATOM 524 N ILE A 39 -0.522 2.833 -7.821 1.00 0.00 N ATOM 525 CA ILE A 39 -0.232 2.029 -9.003 1.00 0.00 C ATOM 526 C ILE A 39 0.508 0.749 -8.628 1.00 0.00 C ATOM 527 O ILE A 39 0.379 -0.273 -9.301 1.00 0.00 O ATOM 528 CB ILE A 39 0.609 2.815 -10.026 1.00 0.00 C ATOM 529 CG1 ILE A 39 0.944 1.932 -11.229 1.00 0.00 C ATOM 530 CG2 ILE A 39 1.881 3.338 -9.375 1.00 0.00 C ATOM 531 CD1 ILE A 39 1.582 2.686 -12.374 1.00 0.00 C ATOM 0 H ILE A 39 -0.345 3.831 -7.935 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.191 1.773 -9.454 1.00 0.00 H new ATOM 0 HB ILE A 39 0.026 3.667 -10.376 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.617 1.136 -10.909 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.031 1.454 -11.584 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.465 3.891 -10.110 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.621 3.998 -8.547 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.469 2.500 -9.001 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.792 1.996 -13.192 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.902 3.464 -12.721 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.513 3.142 -12.036 1.00 0.00 H new ATOM 543 N ASN A 40 1.282 0.813 -7.550 1.00 0.00 N ATOM 544 CA ASN A 40 2.043 -0.342 -7.085 1.00 0.00 C ATOM 545 C ASN A 40 1.414 -0.937 -5.830 1.00 0.00 C ATOM 546 O ASN A 40 2.116 -1.336 -4.900 1.00 0.00 O ATOM 547 CB ASN A 40 3.493 0.057 -6.804 1.00 0.00 C ATOM 548 CG ASN A 40 3.603 1.112 -5.719 1.00 0.00 C ATOM 549 OD1 ASN A 40 2.838 2.077 -5.698 1.00 0.00 O ATOM 550 ND2 ASN A 40 4.557 0.932 -4.814 1.00 0.00 N ATOM 0 H ASN A 40 1.399 1.652 -6.982 1.00 0.00 H new ATOM 0 HA ASN A 40 2.027 -1.098 -7.870 1.00 0.00 H new ATOM 0 HB2 ASN A 40 4.059 -0.826 -6.507 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.947 0.433 -7.720 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.680 1.609 -4.061 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.167 0.117 -4.872 1.00 0.00 H new ATOM 557 N TYR A 41 0.086 -0.995 -5.809 1.00 0.00 N ATOM 558 CA TYR A 41 -0.637 -1.539 -4.667 1.00 0.00 C ATOM 559 C TYR A 41 -0.812 -3.049 -4.804 1.00 0.00 C ATOM 560 O TYR A 41 -0.345 -3.817 -3.963 1.00 0.00 O ATOM 561 CB TYR A 41 -2.005 -0.866 -4.534 1.00 0.00 C ATOM 562 CG TYR A 41 -2.840 -1.411 -3.399 1.00 0.00 C ATOM 563 CD1 TYR A 41 -3.342 -2.706 -3.439 1.00 0.00 C ATOM 564 CD2 TYR A 41 -3.127 -0.631 -2.285 1.00 0.00 C ATOM 565 CE1 TYR A 41 -4.108 -3.208 -2.404 1.00 0.00 C ATOM 566 CE2 TYR A 41 -3.890 -1.126 -1.244 1.00 0.00 C ATOM 567 CZ TYR A 41 -4.378 -2.415 -1.308 1.00 0.00 C ATOM 568 OH TYR A 41 -5.138 -2.911 -0.275 1.00 0.00 O ATOM 0 H TYR A 41 -0.511 -0.672 -6.571 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.052 -1.338 -3.769 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.861 0.204 -4.387 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.553 -0.988 -5.468 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.130 -3.331 -4.294 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.748 0.379 -2.232 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.493 -4.216 -2.453 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.103 -0.507 -0.385 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.039 -2.333 0.511 1.00 0.00 H new ATOM 578 N SER A 42 -1.489 -3.465 -5.868 1.00 0.00 N ATOM 579 CA SER A 42 -1.730 -4.883 -6.114 1.00 0.00 C ATOM 580 C SER A 42 -0.446 -5.584 -6.548 1.00 0.00 C ATOM 581 O SER A 42 -0.173 -6.712 -6.136 1.00 0.00 O ATOM 582 CB SER A 42 -2.809 -5.060 -7.185 1.00 0.00 C ATOM 583 OG SER A 42 -2.277 -4.855 -8.483 1.00 0.00 O ATOM 0 H SER A 42 -1.881 -2.842 -6.574 1.00 0.00 H new ATOM 0 HA SER A 42 -2.074 -5.335 -5.184 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.233 -6.062 -7.116 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.622 -4.356 -7.006 1.00 0.00 H new ATOM 0 HG SER A 42 -2.985 -4.975 -9.150 1.00 0.00 H new ATOM 589 N SER A 43 0.336 -4.908 -7.383 1.00 0.00 N ATOM 590 CA SER A 43 1.590 -5.467 -7.877 1.00 0.00 C ATOM 591 C SER A 43 2.556 -5.733 -6.727 1.00 0.00 C ATOM 592 O SER A 43 3.303 -6.712 -6.742 1.00 0.00 O ATOM 593 CB SER A 43 2.233 -4.517 -8.889 1.00 0.00 C ATOM 594 OG SER A 43 1.386 -4.315 -10.007 1.00 0.00 O ATOM 0 H SER A 43 0.124 -3.973 -7.732 1.00 0.00 H new ATOM 0 HA SER A 43 1.368 -6.414 -8.369 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.445 -3.560 -8.411 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.188 -4.926 -9.221 1.00 0.00 H new ATOM 0 HG SER A 43 1.818 -3.703 -10.639 1.00 0.00 H new ATOM 600 N VAL A 44 2.536 -4.854 -5.730 1.00 0.00 N ATOM 601 CA VAL A 44 3.409 -4.994 -4.570 1.00 0.00 C ATOM 602 C VAL A 44 2.789 -5.911 -3.522 1.00 0.00 C ATOM 603 O VAL A 44 3.419 -6.866 -3.066 1.00 0.00 O ATOM 604 CB VAL A 44 3.709 -3.627 -3.926 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.613 -3.794 -2.713 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.337 -2.686 -4.944 1.00 0.00 C ATOM 0 H VAL A 44 1.925 -4.038 -5.702 1.00 0.00 H new ATOM 0 HA VAL A 44 4.341 -5.433 -4.927 1.00 0.00 H new ATOM 0 HB VAL A 44 2.769 -3.189 -3.590 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.814 -2.818 -2.272 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.121 -4.431 -1.977 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.553 -4.254 -3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.543 -1.725 -4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.269 -3.117 -5.311 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.650 -2.542 -5.778 1.00 0.00 H new ATOM 616 N CYS A 45 1.551 -5.616 -3.143 1.00 0.00 N ATOM 617 CA CYS A 45 0.843 -6.413 -2.149 1.00 0.00 C ATOM 618 C CYS A 45 0.474 -7.783 -2.712 1.00 0.00 C ATOM 619 O CYS A 45 0.817 -8.814 -2.135 1.00 0.00 O ATOM 620 CB CYS A 45 -0.419 -5.684 -1.683 1.00 0.00 C ATOM 621 SG CYS A 45 -0.092 -4.189 -0.694 1.00 0.00 S ATOM 0 H CYS A 45 1.016 -4.829 -3.510 1.00 0.00 H new ATOM 0 HA CYS A 45 1.507 -6.557 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.009 -5.407 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -1.026 -6.371 -1.093 1.00 0.00 H new ATOM 626 N GLN A 46 -0.226 -7.783 -3.842 1.00 0.00 N ATOM 627 CA GLN A 46 -0.641 -9.025 -4.483 1.00 0.00 C ATOM 628 C GLN A 46 0.322 -9.410 -5.600 1.00 0.00 C ATOM 629 O GLN A 46 0.069 -9.136 -6.773 1.00 0.00 O ATOM 630 CB GLN A 46 -2.059 -8.886 -5.040 1.00 0.00 C ATOM 631 CG GLN A 46 -3.130 -8.791 -3.965 1.00 0.00 C ATOM 632 CD GLN A 46 -4.494 -9.229 -4.458 1.00 0.00 C ATOM 633 OE1 GLN A 46 -4.712 -10.405 -4.749 1.00 0.00 O ATOM 634 NE2 GLN A 46 -5.421 -8.284 -4.556 1.00 0.00 N ATOM 0 H GLN A 46 -0.517 -6.937 -4.332 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.629 -9.814 -3.731 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.108 -7.997 -5.669 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.274 -9.741 -5.680 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.841 -9.408 -3.114 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.190 -7.763 -3.608 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -5.197 -7.321 -4.304 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -6.358 -8.520 -4.883 1.00 0.00 H new ATOM 643 N GLY A 47 1.429 -10.046 -5.228 1.00 0.00 N ATOM 644 CA GLY A 47 2.413 -10.457 -6.211 1.00 0.00 C ATOM 645 C GLY A 47 2.802 -11.916 -6.067 1.00 0.00 C ATOM 646 O GLY A 47 3.159 -12.365 -4.979 1.00 0.00 O ATOM 0 H GLY A 47 1.661 -10.284 -4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.015 -10.287 -7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.303 -9.835 -6.112 1.00 0.00 H new