USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 26 HIS :FLIP no HE2:sc= -1.45 F(o=-7!,f=-2.9) USER MOD Set 1.2: A 27 CYS SG : rot 126:sc= -1.46 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -153:sc= 0.0186! (180deg=-0.986!) USER MOD Single : A 20 CYS SG : rot 3:sc= 0.178 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 28 ASN : amide:sc= -7.16! C(o=-7.2!,f=-14!) USER MOD Single : A 35 ASN :FLIP amide:sc= -4.23! C(o=-14!,f=-4.2!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -11.750 5.270 0.966 1.00 0.00 N ATOM 110 CA LEU A 9 -11.165 6.619 1.206 1.00 0.00 C ATOM 111 C LEU A 9 -10.377 6.608 2.517 1.00 0.00 C ATOM 112 O LEU A 9 -10.767 5.979 3.481 1.00 0.00 O ATOM 113 CB LEU A 9 -12.289 7.654 1.295 1.00 0.00 C ATOM 114 CG LEU A 9 -13.229 7.490 0.100 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.309 8.574 0.146 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.430 7.624 -1.198 1.00 0.00 C ATOM 0 HA LEU A 9 -10.498 6.877 0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.842 7.527 2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.871 8.661 1.307 1.00 0.00 H new ATOM 0 HG LEU A 9 -13.699 6.507 0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.979 8.457 -0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.878 8.481 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.840 9.557 0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.099 7.507 -2.051 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -11.961 8.607 -1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.660 6.853 -1.233 1.00 0.00 H new ATOM 128 N GLY A 10 -9.271 7.299 2.561 1.00 0.00 N ATOM 129 CA GLY A 10 -8.456 7.321 3.809 1.00 0.00 C ATOM 130 C GLY A 10 -7.494 6.130 3.813 1.00 0.00 C ATOM 131 O GLY A 10 -6.759 5.918 4.756 1.00 0.00 O ATOM 0 H GLY A 10 -8.897 7.849 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.896 8.254 3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.107 7.279 4.682 1.00 0.00 H new ATOM 135 N TYR A 11 -7.496 5.353 2.765 1.00 0.00 N ATOM 136 CA TYR A 11 -6.580 4.177 2.709 1.00 0.00 C ATOM 137 C TYR A 11 -6.051 4.011 1.283 1.00 0.00 C ATOM 138 O TYR A 11 -6.654 4.462 0.329 1.00 0.00 O ATOM 139 CB TYR A 11 -7.344 2.916 3.120 1.00 0.00 C ATOM 140 CG TYR A 11 -8.016 3.146 4.452 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.320 2.891 5.640 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.335 3.614 4.500 1.00 0.00 C ATOM 143 CE1 TYR A 11 -7.943 3.103 6.875 1.00 0.00 C ATOM 144 CE2 TYR A 11 -9.958 3.826 5.736 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.262 3.571 6.923 1.00 0.00 C ATOM 146 OH TYR A 11 -9.876 3.781 8.142 1.00 0.00 O ATOM 0 H TYR A 11 -8.091 5.480 1.946 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.744 4.334 3.391 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.088 2.666 2.364 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.661 2.069 3.187 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.303 2.531 5.603 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -9.872 3.811 3.584 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.406 2.906 7.791 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -10.975 4.186 5.773 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.789 4.107 7.997 1.00 0.00 H new ATOM 156 N PHE A 12 -4.927 3.365 1.130 1.00 0.00 N ATOM 157 CA PHE A 12 -4.360 3.169 -0.234 1.00 0.00 C ATOM 158 C PHE A 12 -3.751 1.769 -0.337 1.00 0.00 C ATOM 159 O PHE A 12 -3.233 1.237 0.624 1.00 0.00 O ATOM 160 CB PHE A 12 -3.276 4.217 -0.490 1.00 0.00 C ATOM 161 CG PHE A 12 -2.020 3.837 0.257 1.00 0.00 C ATOM 162 CD1 PHE A 12 -1.894 4.145 1.617 1.00 0.00 C ATOM 163 CD2 PHE A 12 -0.981 3.176 -0.411 1.00 0.00 C ATOM 164 CE1 PHE A 12 -0.731 3.792 2.310 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.183 2.823 0.283 1.00 0.00 C ATOM 166 CZ PHE A 12 0.308 3.131 1.643 1.00 0.00 C ATOM 0 H PHE A 12 -4.377 2.965 1.890 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.151 3.276 -0.976 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.069 4.288 -1.558 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.621 5.199 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.695 4.655 2.131 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.078 2.939 -1.460 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.634 4.029 3.359 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.984 2.313 -0.231 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.206 2.859 2.178 1.00 0.00 H new ATOM 176 N PRO A 13 -3.817 1.181 -1.500 1.00 0.00 N ATOM 177 CA PRO A 13 -3.255 -0.176 -1.752 1.00 0.00 C ATOM 178 C PRO A 13 -1.726 -0.160 -1.855 1.00 0.00 C ATOM 179 O PRO A 13 -1.140 0.767 -2.376 1.00 0.00 O ATOM 180 CB PRO A 13 -3.884 -0.578 -3.106 1.00 0.00 C ATOM 181 CG PRO A 13 -4.153 0.719 -3.797 1.00 0.00 C ATOM 182 CD PRO A 13 -4.438 1.752 -2.705 1.00 0.00 C ATOM 0 HA PRO A 13 -3.479 -0.869 -0.941 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.207 -1.204 -3.687 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.802 -1.149 -2.963 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.296 1.020 -4.400 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.003 0.627 -4.474 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.009 2.723 -2.953 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.509 1.903 -2.568 1.00 0.00 H new ATOM 190 N CYS A 14 -1.079 -1.180 -1.362 1.00 0.00 N ATOM 191 CA CYS A 14 0.408 -1.227 -1.440 1.00 0.00 C ATOM 192 C CYS A 14 0.837 -1.424 -2.895 1.00 0.00 C ATOM 193 O CYS A 14 1.985 -1.230 -3.245 1.00 0.00 O ATOM 194 CB CYS A 14 0.927 -2.392 -0.594 1.00 0.00 C ATOM 195 SG CYS A 14 0.367 -2.192 1.116 1.00 0.00 S ATOM 0 H CYS A 14 -1.516 -1.983 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 14 0.821 -0.291 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.566 -3.338 -0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.016 -2.425 -0.630 1.00 0.00 H new ATOM 200 N GLY A 15 -0.074 -1.808 -3.746 1.00 0.00 N ATOM 201 CA GLY A 15 0.284 -2.022 -5.177 1.00 0.00 C ATOM 202 C GLY A 15 -0.416 -3.278 -5.697 1.00 0.00 C ATOM 203 O GLY A 15 -1.628 -3.360 -5.723 1.00 0.00 O ATOM 0 H GLY A 15 -1.051 -1.983 -3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.012 -1.156 -5.770 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.364 -2.126 -5.281 1.00 0.00 H new ATOM 207 N ASN A 16 0.338 -4.259 -6.113 1.00 0.00 N ATOM 208 CA ASN A 16 -0.286 -5.516 -6.617 1.00 0.00 C ATOM 209 C ASN A 16 -0.624 -6.427 -5.434 1.00 0.00 C ATOM 210 O ASN A 16 -0.977 -7.576 -5.606 1.00 0.00 O ATOM 211 CB ASN A 16 0.692 -6.232 -7.550 1.00 0.00 C ATOM 212 CG ASN A 16 0.986 -5.345 -8.760 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.241 -4.430 -9.052 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.047 -5.578 -9.484 1.00 0.00 N ATOM 0 H ASN A 16 1.358 -4.245 -6.126 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.198 -5.276 -7.163 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.617 -6.459 -7.019 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.270 -7.182 -7.877 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.250 -4.992 -10.294 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.673 -6.346 -9.240 1.00 0.00 H new ATOM 221 N ILE A 17 -0.517 -5.922 -4.236 1.00 0.00 N ATOM 222 CA ILE A 17 -0.825 -6.761 -3.044 1.00 0.00 C ATOM 223 C ILE A 17 -2.277 -6.533 -2.621 1.00 0.00 C ATOM 224 O ILE A 17 -2.781 -5.427 -2.666 1.00 0.00 O ATOM 225 CB ILE A 17 0.107 -6.376 -1.895 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.525 -6.177 -2.435 1.00 0.00 C ATOM 227 CG2 ILE A 17 0.113 -7.489 -0.845 1.00 0.00 C ATOM 228 CD1 ILE A 17 1.946 -7.412 -3.235 1.00 0.00 C ATOM 0 H ILE A 17 -0.230 -4.965 -4.031 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.680 -7.812 -3.293 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.243 -5.450 -1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.563 -5.290 -3.068 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.219 -6.011 -1.611 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.778 -7.213 -0.026 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.897 -7.632 -0.460 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.462 -8.416 -1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.956 -7.270 -3.619 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.924 -8.289 -2.588 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.258 -7.558 -4.068 1.00 0.00 H new ATOM 240 N THR A 18 -2.956 -7.569 -2.210 1.00 0.00 N ATOM 241 CA THR A 18 -4.371 -7.407 -1.773 1.00 0.00 C ATOM 242 C THR A 18 -4.406 -6.901 -0.330 1.00 0.00 C ATOM 243 O THR A 18 -4.463 -7.671 0.607 1.00 0.00 O ATOM 244 CB THR A 18 -5.088 -8.758 -1.858 1.00 0.00 C ATOM 245 OG1 THR A 18 -4.813 -9.359 -3.115 1.00 0.00 O ATOM 246 CG2 THR A 18 -6.595 -8.548 -1.708 1.00 0.00 C ATOM 0 H THR A 18 -2.592 -8.520 -2.158 1.00 0.00 H new ATOM 0 HA THR A 18 -4.871 -6.688 -2.421 1.00 0.00 H new ATOM 0 HB THR A 18 -4.734 -9.409 -1.059 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.269 -10.224 -3.171 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.104 -9.510 -1.769 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.804 -8.087 -0.743 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.953 -7.897 -2.506 1.00 0.00 H new ATOM 254 N LYS A 19 -4.372 -5.609 -0.145 1.00 0.00 N ATOM 255 CA LYS A 19 -4.396 -5.055 1.238 1.00 0.00 C ATOM 256 C LYS A 19 -4.520 -3.532 1.174 1.00 0.00 C ATOM 257 O LYS A 19 -4.371 -2.930 0.129 1.00 0.00 O ATOM 258 CB LYS A 19 -3.101 -5.431 1.962 1.00 0.00 C ATOM 259 CG LYS A 19 -1.901 -5.050 1.092 1.00 0.00 C ATOM 260 CD LYS A 19 -0.625 -5.094 1.935 1.00 0.00 C ATOM 261 CE LYS A 19 -0.492 -6.471 2.588 1.00 0.00 C ATOM 262 NZ LYS A 19 0.919 -6.683 3.015 1.00 0.00 N ATOM 0 H LYS A 19 -4.329 -4.915 -0.891 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.247 -5.467 1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.046 -4.917 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.087 -6.500 2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.817 -5.736 0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.041 -4.052 0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.244 -4.891 1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.655 -4.318 2.700 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.158 -6.544 3.448 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.792 -7.249 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.129 -7.701 3.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.559 -6.204 2.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.055 -6.292 3.969 1.00 0.00 H new ATOM 276 N CYS A 20 -4.793 -2.902 2.284 1.00 0.00 N ATOM 277 CA CYS A 20 -4.924 -1.418 2.286 1.00 0.00 C ATOM 278 C CYS A 20 -4.467 -0.902 3.652 1.00 0.00 C ATOM 279 O CYS A 20 -4.704 -1.536 4.663 1.00 0.00 O ATOM 280 CB CYS A 20 -6.381 -1.035 2.016 1.00 0.00 C ATOM 281 SG CYS A 20 -6.843 -1.559 0.346 1.00 0.00 S ATOM 0 H CYS A 20 -4.931 -3.351 3.189 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.307 -0.972 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.034 -1.506 2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.510 0.042 2.119 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.847 -2.189 -0.202 1.00 0.00 H new ATOM 286 N LEU A 21 -3.810 0.224 3.699 1.00 0.00 N ATOM 287 CA LEU A 21 -3.336 0.759 5.005 1.00 0.00 C ATOM 288 C LEU A 21 -3.625 2.260 5.077 1.00 0.00 C ATOM 289 O LEU A 21 -3.645 2.944 4.072 1.00 0.00 O ATOM 290 CB LEU A 21 -1.830 0.520 5.137 1.00 0.00 C ATOM 291 CG LEU A 21 -1.555 -0.983 5.211 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.046 -1.230 5.152 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.112 -1.538 6.523 1.00 0.00 C ATOM 0 H LEU A 21 -3.581 0.797 2.887 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.856 0.251 5.817 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.306 0.955 4.285 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.450 1.014 6.031 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.037 -1.483 4.371 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.150 -2.301 5.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.351 -0.834 4.217 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.437 -0.731 5.992 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.917 -2.609 6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.630 -1.038 7.363 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.187 -1.363 6.565 1.00 0.00 H new ATOM 305 N PRO A 22 -3.847 2.762 6.260 1.00 0.00 N ATOM 306 CA PRO A 22 -4.109 4.214 6.485 1.00 0.00 C ATOM 307 C PRO A 22 -3.120 5.105 5.728 1.00 0.00 C ATOM 308 O PRO A 22 -1.963 4.769 5.567 1.00 0.00 O ATOM 309 CB PRO A 22 -3.923 4.375 7.989 1.00 0.00 C ATOM 310 CG PRO A 22 -4.246 3.037 8.569 1.00 0.00 C ATOM 311 CD PRO A 22 -3.870 1.998 7.514 1.00 0.00 C ATOM 0 HA PRO A 22 -5.095 4.512 6.128 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.902 4.673 8.230 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.582 5.146 8.387 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.690 2.871 9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.305 2.969 8.819 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.900 1.547 7.725 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.597 1.187 7.475 1.00 0.00 H new ATOM 319 N GLN A 23 -3.567 6.238 5.260 1.00 0.00 N ATOM 320 CA GLN A 23 -2.652 7.153 4.520 1.00 0.00 C ATOM 321 C GLN A 23 -1.483 7.546 5.425 1.00 0.00 C ATOM 322 O GLN A 23 -0.403 7.853 4.959 1.00 0.00 O ATOM 323 CB GLN A 23 -3.418 8.410 4.101 1.00 0.00 C ATOM 324 CG GLN A 23 -4.517 8.031 3.107 1.00 0.00 C ATOM 325 CD GLN A 23 -5.318 9.279 2.730 1.00 0.00 C ATOM 326 OE1 GLN A 23 -5.265 10.279 3.417 1.00 0.00 O ATOM 327 NE2 GLN A 23 -6.062 9.262 1.658 1.00 0.00 N ATOM 0 H GLN A 23 -4.526 6.570 5.358 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.271 6.647 3.633 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.855 8.891 4.976 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.736 9.130 3.648 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.077 7.585 2.215 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.176 7.282 3.546 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.106 8.422 1.081 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.599 10.089 1.397 1.00 0.00 H new ATOM 336 N LEU A 24 -1.687 7.540 6.713 1.00 0.00 N ATOM 337 CA LEU A 24 -0.587 7.917 7.644 1.00 0.00 C ATOM 338 C LEU A 24 0.598 6.971 7.446 1.00 0.00 C ATOM 339 O LEU A 24 1.743 7.362 7.554 1.00 0.00 O ATOM 340 CB LEU A 24 -1.083 7.816 9.088 1.00 0.00 C ATOM 341 CG LEU A 24 -2.399 8.583 9.230 1.00 0.00 C ATOM 342 CD1 LEU A 24 -2.847 8.561 10.692 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.195 10.031 8.783 1.00 0.00 C ATOM 0 H LEU A 24 -2.568 7.290 7.161 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.273 8.940 7.438 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.227 6.771 9.362 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.337 8.224 9.770 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.162 8.114 8.609 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.785 9.107 10.793 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.992 7.529 11.013 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.084 9.031 11.313 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.132 10.578 8.884 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.432 10.500 9.405 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.875 10.049 7.741 1.00 0.00 H new ATOM 355 N LEU A 25 0.332 5.726 7.155 1.00 0.00 N ATOM 356 CA LEU A 25 1.444 4.754 6.957 1.00 0.00 C ATOM 357 C LEU A 25 1.935 4.826 5.508 1.00 0.00 C ATOM 358 O LEU A 25 2.717 4.009 5.067 1.00 0.00 O ATOM 359 CB LEU A 25 0.944 3.338 7.255 1.00 0.00 C ATOM 360 CG LEU A 25 0.213 3.328 8.598 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.136 1.888 8.978 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.117 3.933 9.674 1.00 0.00 C ATOM 0 H LEU A 25 -0.606 5.341 7.046 1.00 0.00 H new ATOM 0 HA LEU A 25 2.264 5.000 7.631 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.275 3.003 6.462 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.783 2.642 7.280 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.702 3.915 8.518 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.657 1.880 9.935 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.779 1.455 8.212 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.779 1.301 9.058 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.597 3.926 10.632 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.032 3.345 9.754 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.367 4.959 9.404 1.00 0.00 H new ATOM 374 N HIS A 26 1.482 5.801 4.767 1.00 0.00 N ATOM 375 CA HIS A 26 1.924 5.923 3.349 1.00 0.00 C ATOM 376 C HIS A 26 3.318 6.553 3.302 1.00 0.00 C ATOM 377 O HIS A 26 3.523 7.664 3.750 1.00 0.00 O ATOM 378 CB HIS A 26 0.939 6.809 2.582 1.00 0.00 C ATOM 379 CG HIS A 26 1.377 6.919 1.147 1.00 0.00 C ATOM 380 ND1 HIS A 26 1.016 6.220 0.020 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.316 7.853 0.730 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 1.717 6.712 -1.074 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 2.486 7.692 -0.597 1.00 0.00 N flip ATOM 0 H HIS A 26 0.827 6.516 5.082 1.00 0.00 H new ATOM 0 HA HIS A 26 1.956 4.934 2.892 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.065 6.387 2.636 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.893 7.799 3.036 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.338 5.458 -0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.818 8.576 1.355 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.653 6.372 -2.097 1.00 0.00 H new ATOM 392 N CYS A 27 4.277 5.853 2.763 1.00 0.00 N ATOM 393 CA CYS A 27 5.655 6.414 2.683 1.00 0.00 C ATOM 394 C CYS A 27 6.039 7.016 4.037 1.00 0.00 C ATOM 395 O CYS A 27 6.668 8.052 4.110 1.00 0.00 O ATOM 396 CB CYS A 27 5.699 7.503 1.610 1.00 0.00 C ATOM 397 SG CYS A 27 5.237 6.793 0.011 1.00 0.00 S ATOM 0 H CYS A 27 4.166 4.916 2.374 1.00 0.00 H new ATOM 0 HA CYS A 27 6.357 5.621 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.018 8.313 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.699 7.933 1.554 1.00 0.00 H new ATOM 0 HG CYS A 27 4.262 7.482 -0.504 1.00 0.00 H new ATOM 402 N ASN A 28 5.666 6.372 5.109 1.00 0.00 N ATOM 403 CA ASN A 28 6.011 6.908 6.456 1.00 0.00 C ATOM 404 C ASN A 28 7.326 6.286 6.930 1.00 0.00 C ATOM 405 O ASN A 28 7.757 6.497 8.046 1.00 0.00 O ATOM 406 CB ASN A 28 4.896 6.558 7.444 1.00 0.00 C ATOM 407 CG ASN A 28 4.892 5.049 7.697 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.431 4.290 6.916 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.300 4.579 8.761 1.00 0.00 N ATOM 0 H ASN A 28 5.138 5.499 5.110 1.00 0.00 H new ATOM 0 HA ASN A 28 6.121 7.991 6.400 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.045 7.094 8.381 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.931 6.873 7.046 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.290 3.574 8.937 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.848 5.216 9.416 1.00 0.00 H new ATOM 416 N GLY A 29 7.968 5.521 6.089 1.00 0.00 N ATOM 417 CA GLY A 29 9.261 4.895 6.488 1.00 0.00 C ATOM 418 C GLY A 29 8.993 3.738 7.453 1.00 0.00 C ATOM 419 O GLY A 29 9.768 3.474 8.349 1.00 0.00 O ATOM 0 H GLY A 29 7.653 5.303 5.144 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.789 4.532 5.606 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.905 5.636 6.962 1.00 0.00 H new ATOM 423 N VAL A 30 7.901 3.047 7.277 1.00 0.00 N ATOM 424 CA VAL A 30 7.586 1.907 8.183 1.00 0.00 C ATOM 425 C VAL A 30 7.293 0.659 7.349 1.00 0.00 C ATOM 426 O VAL A 30 6.594 0.713 6.357 1.00 0.00 O ATOM 427 CB VAL A 30 6.362 2.253 9.032 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.043 1.085 9.967 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.658 3.504 9.863 1.00 0.00 C ATOM 0 H VAL A 30 7.213 3.222 6.545 1.00 0.00 H new ATOM 0 HA VAL A 30 8.438 1.716 8.836 1.00 0.00 H new ATOM 0 HB VAL A 30 5.508 2.441 8.381 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.171 1.331 10.572 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.835 0.193 9.377 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.896 0.898 10.619 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.787 3.753 10.469 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.511 3.315 10.514 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.887 4.337 9.198 1.00 0.00 H new ATOM 439 N ASP A 31 7.823 -0.467 7.742 1.00 0.00 N ATOM 440 CA ASP A 31 7.575 -1.718 6.971 1.00 0.00 C ATOM 441 C ASP A 31 6.220 -2.305 7.371 1.00 0.00 C ATOM 442 O ASP A 31 6.076 -2.900 8.420 1.00 0.00 O ATOM 443 CB ASP A 31 8.680 -2.732 7.276 1.00 0.00 C ATOM 444 CG ASP A 31 8.801 -2.917 8.790 1.00 0.00 C ATOM 445 OD1 ASP A 31 8.063 -2.262 9.508 1.00 0.00 O ATOM 446 OD2 ASP A 31 9.629 -3.709 9.205 1.00 0.00 O ATOM 0 H ASP A 31 8.417 -0.575 8.564 1.00 0.00 H new ATOM 0 HA ASP A 31 7.572 -1.493 5.905 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.454 -3.686 6.800 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.628 -2.387 6.864 1.00 0.00 H new ATOM 451 N ASP A 32 5.225 -2.142 6.543 1.00 0.00 N ATOM 452 CA ASP A 32 3.882 -2.696 6.872 1.00 0.00 C ATOM 453 C ASP A 32 3.378 -3.541 5.703 1.00 0.00 C ATOM 454 O ASP A 32 2.949 -4.665 5.875 1.00 0.00 O ATOM 455 CB ASP A 32 2.905 -1.546 7.129 1.00 0.00 C ATOM 456 CG ASP A 32 3.197 -0.402 6.156 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.238 -0.660 4.964 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.373 0.713 6.620 1.00 0.00 O ATOM 0 H ASP A 32 5.284 -1.649 5.652 1.00 0.00 H new ATOM 0 HA ASP A 32 3.955 -3.318 7.764 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.879 -1.891 7.003 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.000 -1.197 8.157 1.00 0.00 H new ATOM 463 N CYS A 33 3.426 -3.011 4.511 1.00 0.00 N ATOM 464 CA CYS A 33 2.955 -3.787 3.330 1.00 0.00 C ATOM 465 C CYS A 33 3.773 -5.074 3.202 1.00 0.00 C ATOM 466 O CYS A 33 3.312 -6.064 2.669 1.00 0.00 O ATOM 467 CB CYS A 33 3.139 -2.950 2.062 1.00 0.00 C ATOM 468 SG CYS A 33 2.006 -1.539 2.101 1.00 0.00 S ATOM 0 H CYS A 33 3.771 -2.074 4.305 1.00 0.00 H new ATOM 0 HA CYS A 33 1.901 -4.033 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.169 -2.601 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.947 -3.560 1.179 1.00 0.00 H new ATOM 473 N GLY A 34 4.986 -5.067 3.682 1.00 0.00 N ATOM 474 CA GLY A 34 5.835 -6.288 3.583 1.00 0.00 C ATOM 475 C GLY A 34 6.697 -6.213 2.322 1.00 0.00 C ATOM 476 O GLY A 34 7.877 -6.498 2.347 1.00 0.00 O ATOM 0 H GLY A 34 5.426 -4.268 4.139 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.470 -6.374 4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.207 -7.178 3.554 1.00 0.00 H new ATOM 480 N ASN A 35 6.117 -5.830 1.217 1.00 0.00 N ATOM 481 CA ASN A 35 6.906 -5.732 -0.044 1.00 0.00 C ATOM 482 C ASN A 35 7.557 -4.351 -0.132 1.00 0.00 C ATOM 483 O ASN A 35 8.159 -4.001 -1.128 1.00 0.00 O ATOM 484 CB ASN A 35 5.978 -5.937 -1.244 1.00 0.00 C ATOM 485 CG ASN A 35 4.902 -4.849 -1.247 1.00 0.00 C ATOM 486 OD1 ASN A 35 4.835 -4.009 -0.250 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 4.113 -4.763 -2.167 1.00 0.00 N flip ATOM 0 H ASN A 35 5.131 -5.581 1.133 1.00 0.00 H new ATOM 0 HA ASN A 35 7.680 -6.499 -0.049 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.551 -5.900 -2.171 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.514 -6.922 -1.195 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.165 -5.419 -2.946 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.399 -4.035 -2.160 1.00 0.00 H new ATOM 494 N GLN A 36 7.442 -3.564 0.902 1.00 0.00 N ATOM 495 CA GLN A 36 8.057 -2.208 0.880 1.00 0.00 C ATOM 496 C GLN A 36 7.607 -1.466 -0.380 1.00 0.00 C ATOM 497 O GLN A 36 8.303 -0.611 -0.891 1.00 0.00 O ATOM 498 CB GLN A 36 9.583 -2.339 0.876 1.00 0.00 C ATOM 499 CG GLN A 36 10.039 -3.032 2.162 1.00 0.00 C ATOM 500 CD GLN A 36 11.559 -3.201 2.138 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.178 -3.100 1.098 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.191 -3.458 3.251 1.00 0.00 N ATOM 0 H GLN A 36 6.948 -3.802 1.762 1.00 0.00 H new ATOM 0 HA GLN A 36 7.742 -1.652 1.763 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.907 -2.912 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.043 -1.354 0.798 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.741 -2.444 3.030 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.556 -4.004 2.255 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.671 -3.543 4.125 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.204 -3.574 3.247 1.00 0.00 H new ATOM 511 N ALA A 37 6.447 -1.786 -0.885 1.00 0.00 N ATOM 512 CA ALA A 37 5.949 -1.094 -2.107 1.00 0.00 C ATOM 513 C ALA A 37 5.502 0.324 -1.744 1.00 0.00 C ATOM 514 O ALA A 37 5.706 1.260 -2.491 1.00 0.00 O ATOM 515 CB ALA A 37 4.764 -1.870 -2.686 1.00 0.00 C ATOM 0 H ALA A 37 5.823 -2.497 -0.504 1.00 0.00 H new ATOM 0 HA ALA A 37 6.747 -1.045 -2.847 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.400 -1.364 -3.580 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.082 -2.880 -2.945 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.965 -1.920 -1.946 1.00 0.00 H new ATOM 521 N ASP A 38 4.894 0.490 -0.601 1.00 0.00 N ATOM 522 CA ASP A 38 4.435 1.848 -0.192 1.00 0.00 C ATOM 523 C ASP A 38 5.648 2.761 -0.004 1.00 0.00 C ATOM 524 O ASP A 38 5.578 3.954 -0.223 1.00 0.00 O ATOM 525 CB ASP A 38 3.662 1.749 1.125 1.00 0.00 C ATOM 526 CG ASP A 38 4.468 0.926 2.131 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.544 0.476 1.771 1.00 0.00 O ATOM 528 OD2 ASP A 38 3.997 0.759 3.243 1.00 0.00 O ATOM 0 H ASP A 38 4.695 -0.255 0.067 1.00 0.00 H new ATOM 0 HA ASP A 38 3.786 2.261 -0.964 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.473 2.746 1.523 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.691 1.284 0.955 1.00 0.00 H new ATOM 533 N GLU A 39 6.760 2.211 0.399 1.00 0.00 N ATOM 534 CA GLU A 39 7.975 3.049 0.600 1.00 0.00 C ATOM 535 C GLU A 39 8.707 3.213 -0.734 1.00 0.00 C ATOM 536 O GLU A 39 9.841 3.647 -0.781 1.00 0.00 O ATOM 537 CB GLU A 39 8.902 2.371 1.610 1.00 0.00 C ATOM 538 CG GLU A 39 8.175 2.218 2.948 1.00 0.00 C ATOM 539 CD GLU A 39 7.774 3.597 3.471 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.635 4.459 3.533 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.612 3.769 3.803 1.00 0.00 O ATOM 0 H GLU A 39 6.880 1.218 0.598 1.00 0.00 H new ATOM 0 HA GLU A 39 7.682 4.029 0.977 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.210 1.394 1.238 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.808 2.962 1.742 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.291 1.593 2.824 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.821 1.717 3.670 1.00 0.00 H new ATOM 548 N ASP A 40 8.069 2.868 -1.819 1.00 0.00 N ATOM 549 CA ASP A 40 8.729 3.004 -3.147 1.00 0.00 C ATOM 550 C ASP A 40 9.177 4.453 -3.348 1.00 0.00 C ATOM 551 O ASP A 40 9.125 5.260 -2.440 1.00 0.00 O ATOM 552 CB ASP A 40 7.741 2.618 -4.250 1.00 0.00 C ATOM 553 CG ASP A 40 6.521 3.538 -4.188 1.00 0.00 C ATOM 554 OD1 ASP A 40 6.578 4.515 -3.461 1.00 0.00 O ATOM 555 OD2 ASP A 40 5.551 3.249 -4.868 1.00 0.00 O ATOM 0 H ASP A 40 7.119 2.498 -1.842 1.00 0.00 H new ATOM 0 HA ASP A 40 9.597 2.346 -3.190 1.00 0.00 H new ATOM 0 HB2 ASP A 40 8.220 2.697 -5.226 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.433 1.579 -4.130 1.00 0.00 H new