USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 220 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 -122:sc= 0.595 USER MOD Set 1.2: A 15 CYS SG : rot -60:sc= -2.65 USER MOD Set 1.3: A 19 TYR OH : rot -152:sc= 0.41 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.133 K(o=-1.3,f=-6.8) USER MOD Set 1.5: A 33 HIS : no HE2:sc= 0.258 K(o=-1.3,f=-6.4) USER MOD Single : A 10 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.14) USER MOD Single : A 11 HIS : no HE2:sc= -0.317 K(o=-0.32,f=-2.6!) USER MOD Single : A 16 LYS NZ :NH3+ -154:sc= 0.175 (180deg=0.022) USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0104) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0454 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.58 K(o=-1.6,f=-2.5!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -166:sc= -0.0155 (180deg=-0.274) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -5.395 -8.069 -6.627 1.00 0.00 N ATOM 108 CA GLN A 10 -4.876 -6.711 -6.518 1.00 0.00 C ATOM 109 C GLN A 10 -3.701 -6.653 -5.549 1.00 0.00 C ATOM 110 O GLN A 10 -3.884 -6.697 -4.332 1.00 0.00 O ATOM 111 CB GLN A 10 -5.980 -5.756 -6.058 1.00 0.00 C ATOM 112 CG GLN A 10 -6.853 -5.243 -7.192 1.00 0.00 C ATOM 113 CD GLN A 10 -7.690 -6.337 -7.825 1.00 0.00 C ATOM 114 OE1 GLN A 10 -7.605 -6.582 -9.028 1.00 0.00 O ATOM 115 NE2 GLN A 10 -8.506 -7.002 -7.015 1.00 0.00 N ATOM 0 HA GLN A 10 -4.526 -6.403 -7.503 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.609 -6.266 -5.328 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.525 -4.907 -5.548 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.511 -4.461 -6.814 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.221 -4.787 -7.954 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.545 -6.766 -6.024 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.094 -7.749 -7.384 1.00 0.00 H new ATOM 124 N HIS A 11 -2.493 -6.554 -6.096 1.00 0.00 N ATOM 125 CA HIS A 11 -1.287 -6.490 -5.279 1.00 0.00 C ATOM 126 C HIS A 11 -0.343 -5.404 -5.788 1.00 0.00 C ATOM 127 O HIS A 11 -0.122 -5.274 -6.992 1.00 0.00 O ATOM 128 CB HIS A 11 -0.574 -7.842 -5.277 1.00 0.00 C ATOM 129 CG HIS A 11 -0.373 -8.415 -6.646 1.00 0.00 C ATOM 130 ND1 HIS A 11 0.427 -7.821 -7.600 1.00 0.00 N ATOM 131 CD2 HIS A 11 -0.871 -9.535 -7.219 1.00 0.00 C ATOM 132 CE1 HIS A 11 0.410 -8.551 -8.701 1.00 0.00 C ATOM 133 NE2 HIS A 11 -0.370 -9.597 -8.496 1.00 0.00 N ATOM 0 H HIS A 11 -2.324 -6.516 -7.101 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.582 -6.242 -4.259 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.396 -7.731 -4.792 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.151 -8.547 -4.678 1.00 0.00 H new ATOM 0 HD1 HIS A 11 0.950 -6.954 -7.475 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.539 -10.248 -6.758 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.943 -8.330 -9.614 1.00 0.00 H new ATOM 141 N CYS A 12 0.211 -4.628 -4.863 1.00 0.00 N ATOM 142 CA CYS A 12 1.131 -3.553 -5.217 1.00 0.00 C ATOM 143 C CYS A 12 2.223 -4.058 -6.154 1.00 0.00 C ATOM 144 O CYS A 12 2.323 -5.257 -6.419 1.00 0.00 O ATOM 145 CB CYS A 12 1.760 -2.956 -3.957 1.00 0.00 C ATOM 146 SG CYS A 12 2.275 -1.217 -4.135 1.00 0.00 S ATOM 0 H CYS A 12 0.039 -4.723 -3.862 1.00 0.00 H new ATOM 0 HA CYS A 12 0.564 -2.779 -5.733 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.046 -3.030 -3.137 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.628 -3.554 -3.679 1.00 0.00 H new ATOM 0 HG CYS A 12 3.546 -1.113 -3.882 1.00 0.00 H new ATOM 151 N ARG A 13 3.040 -3.137 -6.654 1.00 0.00 N ATOM 152 CA ARG A 13 4.125 -3.488 -7.562 1.00 0.00 C ATOM 153 C ARG A 13 5.481 -3.294 -6.890 1.00 0.00 C ATOM 154 O ARG A 13 6.394 -4.101 -7.066 1.00 0.00 O ATOM 155 CB ARG A 13 4.049 -2.642 -8.834 1.00 0.00 C ATOM 156 CG ARG A 13 2.992 -3.115 -9.818 1.00 0.00 C ATOM 157 CD ARG A 13 2.740 -2.082 -10.905 1.00 0.00 C ATOM 158 NE ARG A 13 2.008 -0.923 -10.399 1.00 0.00 N ATOM 159 CZ ARG A 13 1.567 0.062 -11.173 1.00 0.00 C ATOM 160 NH1 ARG A 13 1.781 0.029 -12.481 1.00 0.00 N ATOM 161 NH2 ARG A 13 0.909 1.083 -10.639 1.00 0.00 N ATOM 0 H ARG A 13 2.971 -2.141 -6.445 1.00 0.00 H new ATOM 0 HA ARG A 13 4.017 -4.540 -7.827 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.841 -1.608 -8.560 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.022 -2.653 -9.326 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.311 -4.053 -10.273 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.063 -3.318 -9.286 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.692 -1.755 -11.323 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.176 -2.541 -11.717 1.00 0.00 H new ATOM 0 HE ARG A 13 1.826 -0.867 -9.397 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.286 -0.754 -12.896 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.441 0.787 -13.073 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.742 1.112 -9.633 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.571 1.839 -11.234 1.00 0.00 H new ATOM 175 N PHE A 14 5.606 -2.219 -6.119 1.00 0.00 N ATOM 176 CA PHE A 14 6.850 -1.918 -5.421 1.00 0.00 C ATOM 177 C PHE A 14 7.021 -2.818 -4.201 1.00 0.00 C ATOM 178 O PHE A 14 8.014 -3.536 -4.079 1.00 0.00 O ATOM 179 CB PHE A 14 6.878 -0.449 -4.994 1.00 0.00 C ATOM 180 CG PHE A 14 6.680 0.510 -6.132 1.00 0.00 C ATOM 181 CD1 PHE A 14 5.407 0.812 -6.589 1.00 0.00 C ATOM 182 CD2 PHE A 14 7.768 1.110 -6.747 1.00 0.00 C ATOM 183 CE1 PHE A 14 5.222 1.695 -7.636 1.00 0.00 C ATOM 184 CE2 PHE A 14 7.589 1.994 -7.794 1.00 0.00 C ATOM 185 CZ PHE A 14 6.314 2.286 -8.240 1.00 0.00 C ATOM 0 H PHE A 14 4.860 -1.541 -5.962 1.00 0.00 H new ATOM 0 HA PHE A 14 7.676 -2.105 -6.107 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.101 -0.281 -4.248 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.833 -0.237 -4.513 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.549 0.352 -6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.767 0.884 -6.404 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.224 1.923 -7.981 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.445 2.456 -8.263 1.00 0.00 H new ATOM 0 HZ PHE A 14 6.172 2.975 -9.059 1.00 0.00 H new ATOM 195 N CYS A 15 6.046 -2.773 -3.299 1.00 0.00 N ATOM 196 CA CYS A 15 6.087 -3.583 -2.087 1.00 0.00 C ATOM 197 C CYS A 15 5.354 -4.905 -2.291 1.00 0.00 C ATOM 198 O CYS A 15 5.493 -5.834 -1.496 1.00 0.00 O ATOM 199 CB CYS A 15 5.466 -2.817 -0.917 1.00 0.00 C ATOM 200 SG CYS A 15 3.658 -2.624 -1.031 1.00 0.00 S ATOM 0 H CYS A 15 5.218 -2.184 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 15 7.131 -3.799 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.708 -3.335 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.923 -1.829 -0.860 1.00 0.00 H new ATOM 0 HG CYS A 15 3.358 -1.981 -2.121 1.00 0.00 H new ATOM 205 N LYS A 16 4.572 -4.983 -3.363 1.00 0.00 N ATOM 206 CA LYS A 16 3.817 -6.190 -3.674 1.00 0.00 C ATOM 207 C LYS A 16 2.974 -6.628 -2.481 1.00 0.00 C ATOM 208 O LYS A 16 2.971 -7.801 -2.106 1.00 0.00 O ATOM 209 CB LYS A 16 4.767 -7.319 -4.083 1.00 0.00 C ATOM 210 CG LYS A 16 5.590 -7.004 -5.319 1.00 0.00 C ATOM 211 CD LYS A 16 6.891 -6.305 -4.960 1.00 0.00 C ATOM 212 CE LYS A 16 7.969 -6.564 -6.002 1.00 0.00 C ATOM 213 NZ LYS A 16 9.285 -6.002 -5.590 1.00 0.00 N ATOM 0 H LYS A 16 4.445 -4.223 -4.031 1.00 0.00 H new ATOM 0 HA LYS A 16 3.149 -5.966 -4.505 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.441 -7.534 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.186 -8.223 -4.264 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.808 -7.927 -5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.010 -6.372 -5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.717 -5.232 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.235 -6.652 -3.985 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.067 -7.637 -6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.668 -6.124 -6.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.854 -5.795 -6.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.135 -5.126 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.787 -6.692 -4.996 1.00 0.00 H new ATOM 227 N LYS A 17 2.258 -5.678 -1.888 1.00 0.00 N ATOM 228 CA LYS A 17 1.408 -5.965 -0.739 1.00 0.00 C ATOM 229 C LYS A 17 0.049 -6.492 -1.185 1.00 0.00 C ATOM 230 O LYS A 17 -0.213 -6.632 -2.380 1.00 0.00 O ATOM 231 CB LYS A 17 1.225 -4.707 0.113 1.00 0.00 C ATOM 232 CG LYS A 17 2.290 -4.536 1.183 1.00 0.00 C ATOM 233 CD LYS A 17 2.134 -3.216 1.919 1.00 0.00 C ATOM 234 CE LYS A 17 2.998 -3.170 3.170 1.00 0.00 C ATOM 235 NZ LYS A 17 2.405 -3.961 4.283 1.00 0.00 N ATOM 0 H LYS A 17 2.250 -4.702 -2.185 1.00 0.00 H new ATOM 0 HA LYS A 17 1.897 -6.734 -0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.233 -3.833 -0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.245 -4.741 0.590 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.228 -5.360 1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.278 -4.584 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.407 -2.394 1.257 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.089 -3.072 2.192 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.991 -3.555 2.940 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.123 -2.135 3.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.978 -3.836 5.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.435 -3.633 4.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.387 -4.968 4.022 1.00 0.00 H new ATOM 249 N LYS A 18 -0.816 -6.781 -0.218 1.00 0.00 N ATOM 250 CA LYS A 18 -2.151 -7.289 -0.511 1.00 0.00 C ATOM 251 C LYS A 18 -3.222 -6.331 0.000 1.00 0.00 C ATOM 252 O LYS A 18 -3.179 -5.893 1.150 1.00 0.00 O ATOM 253 CB LYS A 18 -2.342 -8.670 0.120 1.00 0.00 C ATOM 254 CG LYS A 18 -1.392 -9.724 -0.421 1.00 0.00 C ATOM 255 CD LYS A 18 -0.059 -9.699 0.307 1.00 0.00 C ATOM 256 CE LYS A 18 -0.134 -10.441 1.633 1.00 0.00 C ATOM 257 NZ LYS A 18 0.135 -11.897 1.470 1.00 0.00 N ATOM 0 H LYS A 18 -0.616 -6.672 0.776 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.252 -7.374 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.205 -8.589 1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.368 -8.998 -0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.845 -10.710 -0.319 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.229 -9.557 -1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.708 -10.151 -0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.241 -8.666 0.483 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.588 -10.014 2.329 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.122 -10.301 2.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.075 -12.367 2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.569 -12.310 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.087 -12.032 1.075 1.00 0.00 H new ATOM 271 N TYR A 19 -4.182 -6.012 -0.860 1.00 0.00 N ATOM 272 CA TYR A 19 -5.265 -5.105 -0.496 1.00 0.00 C ATOM 273 C TYR A 19 -6.599 -5.603 -1.042 1.00 0.00 C ATOM 274 O TYR A 19 -6.759 -5.787 -2.248 1.00 0.00 O ATOM 275 CB TYR A 19 -4.978 -3.698 -1.022 1.00 0.00 C ATOM 276 CG TYR A 19 -4.027 -2.908 -0.151 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.411 -2.471 1.111 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.747 -2.597 -0.591 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.546 -1.748 1.910 1.00 0.00 C ATOM 280 CE2 TYR A 19 -1.875 -1.876 0.202 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.279 -1.454 1.451 1.00 0.00 C ATOM 282 OH TYR A 19 -1.414 -0.734 2.243 1.00 0.00 O ATOM 0 H TYR A 19 -4.233 -6.368 -1.815 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.328 -5.073 0.592 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.561 -3.773 -2.026 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.918 -3.152 -1.107 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.402 -2.700 1.473 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.428 -2.924 -1.569 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.860 -1.415 2.888 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.882 -1.644 -0.155 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.787 -0.238 1.676 1.00 0.00 H new ATOM 292 N SER A 20 -7.556 -5.817 -0.144 1.00 0.00 N ATOM 293 CA SER A 20 -8.877 -6.296 -0.534 1.00 0.00 C ATOM 294 C SER A 20 -9.507 -5.369 -1.568 1.00 0.00 C ATOM 295 O SER A 20 -9.727 -5.759 -2.715 1.00 0.00 O ATOM 296 CB SER A 20 -9.785 -6.404 0.692 1.00 0.00 C ATOM 297 OG SER A 20 -9.818 -5.184 1.412 1.00 0.00 O ATOM 0 H SER A 20 -7.441 -5.666 0.858 1.00 0.00 H new ATOM 0 HA SER A 20 -8.762 -7.284 -0.980 1.00 0.00 H new ATOM 0 HB2 SER A 20 -10.794 -6.672 0.379 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.430 -7.204 1.342 1.00 0.00 H new ATOM 0 HG SER A 20 -10.407 -5.279 2.190 1.00 0.00 H new ATOM 303 N ASP A 21 -9.796 -4.140 -1.154 1.00 0.00 N ATOM 304 CA ASP A 21 -10.400 -3.156 -2.044 1.00 0.00 C ATOM 305 C ASP A 21 -9.329 -2.367 -2.790 1.00 0.00 C ATOM 306 O ASP A 21 -8.558 -1.621 -2.186 1.00 0.00 O ATOM 307 CB ASP A 21 -11.294 -2.201 -1.251 1.00 0.00 C ATOM 308 CG ASP A 21 -12.155 -2.924 -0.234 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.432 -4.125 -0.438 1.00 0.00 O ATOM 310 OD2 ASP A 21 -12.552 -2.290 0.765 1.00 0.00 O ATOM 0 H ASP A 21 -9.622 -3.802 -0.208 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.008 -3.689 -2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.672 -1.466 -0.739 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.935 -1.651 -1.940 1.00 0.00 H new ATOM 315 N VAL A 22 -9.284 -2.539 -4.108 1.00 0.00 N ATOM 316 CA VAL A 22 -8.307 -1.843 -4.937 1.00 0.00 C ATOM 317 C VAL A 22 -8.244 -0.361 -4.586 1.00 0.00 C ATOM 318 O VAL A 22 -7.162 0.210 -4.448 1.00 0.00 O ATOM 319 CB VAL A 22 -8.636 -1.991 -6.434 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.755 -1.041 -6.832 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.394 -1.748 -7.278 1.00 0.00 C ATOM 0 H VAL A 22 -9.913 -3.154 -4.624 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.338 -2.302 -4.738 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.977 -3.011 -6.614 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.973 -1.160 -7.893 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.648 -1.267 -6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.446 -0.014 -6.638 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.644 -1.857 -8.333 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.021 -0.740 -7.095 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.625 -2.473 -7.011 1.00 0.00 H new ATOM 331 N LYS A 23 -9.411 0.257 -4.441 1.00 0.00 N ATOM 332 CA LYS A 23 -9.490 1.674 -4.103 1.00 0.00 C ATOM 333 C LYS A 23 -8.406 2.055 -3.100 1.00 0.00 C ATOM 334 O LYS A 23 -7.800 3.120 -3.202 1.00 0.00 O ATOM 335 CB LYS A 23 -10.870 2.006 -3.531 1.00 0.00 C ATOM 336 CG LYS A 23 -11.908 2.324 -4.593 1.00 0.00 C ATOM 337 CD LYS A 23 -12.524 1.059 -5.167 1.00 0.00 C ATOM 338 CE LYS A 23 -13.744 1.370 -6.020 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.165 0.196 -6.834 1.00 0.00 N ATOM 0 H LYS A 23 -10.316 -0.201 -4.552 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.334 2.250 -5.015 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.219 1.163 -2.934 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.779 2.858 -2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.691 2.948 -4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.445 2.900 -5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.783 0.533 -5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.808 0.390 -4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.567 1.680 -5.377 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.522 2.209 -6.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.999 0.448 -7.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.388 -0.085 -7.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.402 -0.597 -6.204 1.00 0.00 H new ATOM 353 N ASN A 24 -8.168 1.177 -2.131 1.00 0.00 N ATOM 354 CA ASN A 24 -7.156 1.422 -1.109 1.00 0.00 C ATOM 355 C ASN A 24 -5.752 1.267 -1.686 1.00 0.00 C ATOM 356 O ASN A 24 -4.843 2.027 -1.350 1.00 0.00 O ATOM 357 CB ASN A 24 -7.346 0.462 0.067 1.00 0.00 C ATOM 358 CG ASN A 24 -8.808 0.180 0.352 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.686 0.962 -0.013 1.00 0.00 O ATOM 360 ND2 ASN A 24 -9.077 -0.942 1.009 1.00 0.00 N ATOM 0 H ASN A 24 -8.662 0.290 -2.032 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.273 2.446 -0.755 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.833 -0.476 -0.146 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.880 0.885 0.957 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.043 -1.184 1.230 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.318 -1.561 1.293 1.00 0.00 H new ATOM 367 N LEU A 25 -5.582 0.277 -2.556 1.00 0.00 N ATOM 368 CA LEU A 25 -4.289 0.021 -3.181 1.00 0.00 C ATOM 369 C LEU A 25 -3.766 1.271 -3.882 1.00 0.00 C ATOM 370 O LEU A 25 -2.682 1.762 -3.569 1.00 0.00 O ATOM 371 CB LEU A 25 -4.403 -1.129 -4.182 1.00 0.00 C ATOM 372 CG LEU A 25 -3.215 -1.318 -5.126 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.963 -1.679 -4.342 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.523 -2.387 -6.164 1.00 0.00 C ATOM 0 H LEU A 25 -6.323 -0.361 -2.844 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.583 -0.256 -2.398 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.550 -2.055 -3.626 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.298 -0.973 -4.784 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.035 -0.377 -5.646 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.128 -1.810 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.731 -0.880 -3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.131 -2.607 -3.795 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.666 -2.508 -6.827 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.730 -3.332 -5.662 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.394 -2.088 -6.747 1.00 0.00 H new ATOM 386 N ILE A 26 -4.545 1.781 -4.830 1.00 0.00 N ATOM 387 CA ILE A 26 -4.162 2.975 -5.573 1.00 0.00 C ATOM 388 C ILE A 26 -3.650 4.064 -4.636 1.00 0.00 C ATOM 389 O ILE A 26 -2.583 4.638 -4.858 1.00 0.00 O ATOM 390 CB ILE A 26 -5.342 3.531 -6.392 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.701 2.570 -7.526 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.001 4.907 -6.944 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.691 1.500 -7.121 1.00 0.00 C ATOM 0 H ILE A 26 -5.445 1.386 -5.102 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.364 2.681 -6.255 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.207 3.628 -5.736 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.115 3.141 -8.357 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.791 2.093 -7.889 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.844 5.287 -7.520 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.789 5.588 -6.119 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.125 4.834 -7.588 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.899 0.855 -7.975 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.272 0.905 -6.310 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.616 1.969 -6.786 1.00 0.00 H new ATOM 405 N LYS A 27 -4.416 4.343 -3.587 1.00 0.00 N ATOM 406 CA LYS A 27 -4.040 5.361 -2.614 1.00 0.00 C ATOM 407 C LYS A 27 -2.713 5.012 -1.947 1.00 0.00 C ATOM 408 O LYS A 27 -1.822 5.856 -1.835 1.00 0.00 O ATOM 409 CB LYS A 27 -5.132 5.510 -1.552 1.00 0.00 C ATOM 410 CG LYS A 27 -6.379 6.214 -2.058 1.00 0.00 C ATOM 411 CD LYS A 27 -6.134 7.699 -2.269 1.00 0.00 C ATOM 412 CE LYS A 27 -7.440 8.473 -2.355 1.00 0.00 C ATOM 413 NZ LYS A 27 -7.956 8.843 -1.008 1.00 0.00 N ATOM 0 H LYS A 27 -5.302 3.878 -3.389 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.924 6.307 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.407 4.521 -1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.730 6.065 -0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.699 5.760 -2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.191 6.076 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.532 8.090 -1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.561 7.848 -3.184 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.289 9.376 -2.946 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.185 7.872 -2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.847 9.369 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.125 7.980 -0.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.257 9.438 -0.520 1.00 0.00 H new ATOM 427 N HIS A 28 -2.586 3.764 -1.508 1.00 0.00 N ATOM 428 CA HIS A 28 -1.366 3.303 -0.854 1.00 0.00 C ATOM 429 C HIS A 28 -0.134 3.713 -1.654 1.00 0.00 C ATOM 430 O HIS A 28 0.806 4.293 -1.110 1.00 0.00 O ATOM 431 CB HIS A 28 -1.397 1.784 -0.683 1.00 0.00 C ATOM 432 CG HIS A 28 -0.036 1.162 -0.615 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.660 1.003 0.565 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.757 0.657 -1.589 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.823 0.428 0.313 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.906 0.207 -0.986 1.00 0.00 N ATOM 0 H HIS A 28 -3.313 3.054 -1.593 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.310 3.770 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.945 1.540 0.227 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.948 1.344 -1.514 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.529 0.616 -2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.577 0.181 1.045 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.695 -0.227 -1.464 1.00 0.00 H new ATOM 444 N ILE A 29 -0.144 3.407 -2.947 1.00 0.00 N ATOM 445 CA ILE A 29 0.973 3.743 -3.821 1.00 0.00 C ATOM 446 C ILE A 29 1.266 5.239 -3.787 1.00 0.00 C ATOM 447 O ILE A 29 2.366 5.675 -4.126 1.00 0.00 O ATOM 448 CB ILE A 29 0.697 3.318 -5.275 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.831 1.801 -5.420 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.648 4.033 -6.224 1.00 0.00 C ATOM 451 CD1 ILE A 29 0.054 1.235 -6.588 1.00 0.00 C ATOM 0 H ILE A 29 -0.914 2.927 -3.413 1.00 0.00 H new ATOM 0 HA ILE A 29 1.840 3.197 -3.450 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.324 3.599 -5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.884 1.547 -5.538 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.489 1.325 -4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.441 3.723 -7.248 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.508 5.110 -6.136 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.677 3.779 -5.968 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.195 0.155 -6.630 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.006 1.458 -6.462 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.412 1.684 -7.515 1.00 0.00 H new ATOM 463 N ARG A 30 0.274 6.022 -3.373 1.00 0.00 N ATOM 464 CA ARG A 30 0.425 7.470 -3.293 1.00 0.00 C ATOM 465 C ARG A 30 0.901 7.891 -1.906 1.00 0.00 C ATOM 466 O ARG A 30 1.309 9.034 -1.700 1.00 0.00 O ATOM 467 CB ARG A 30 -0.899 8.161 -3.622 1.00 0.00 C ATOM 468 CG ARG A 30 -1.562 7.638 -4.886 1.00 0.00 C ATOM 469 CD ARG A 30 -0.931 8.236 -6.134 1.00 0.00 C ATOM 470 NE ARG A 30 -1.068 9.689 -6.173 1.00 0.00 N ATOM 471 CZ ARG A 30 -1.001 10.404 -7.291 1.00 0.00 C ATOM 472 NH1 ARG A 30 -0.800 9.802 -8.455 1.00 0.00 N ATOM 473 NH2 ARG A 30 -1.135 11.723 -7.246 1.00 0.00 N ATOM 0 H ARG A 30 -0.643 5.677 -3.088 1.00 0.00 H new ATOM 0 HA ARG A 30 1.176 7.773 -4.023 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.584 8.034 -2.783 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.723 9.231 -3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.478 6.552 -4.919 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.626 7.875 -4.865 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.126 7.970 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.398 7.804 -7.019 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.224 10.182 -5.294 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.696 8.788 -8.494 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.749 10.353 -9.312 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.290 12.190 -6.352 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.083 12.270 -8.105 1.00 0.00 H new ATOM 487 N ASP A 31 0.844 6.961 -0.959 1.00 0.00 N ATOM 488 CA ASP A 31 1.269 7.236 0.409 1.00 0.00 C ATOM 489 C ASP A 31 2.654 6.653 0.675 1.00 0.00 C ATOM 490 O ASP A 31 3.578 7.372 1.055 1.00 0.00 O ATOM 491 CB ASP A 31 0.260 6.661 1.404 1.00 0.00 C ATOM 492 CG ASP A 31 0.881 6.374 2.757 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.464 5.282 2.923 1.00 0.00 O ATOM 494 OD2 ASP A 31 0.784 7.242 3.650 1.00 0.00 O ATOM 0 H ASP A 31 0.508 6.010 -1.113 1.00 0.00 H new ATOM 0 HA ASP A 31 1.319 8.317 0.538 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.565 7.363 1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.162 5.741 0.999 1.00 0.00 H new ATOM 499 N MET A 32 2.789 5.346 0.473 1.00 0.00 N ATOM 500 CA MET A 32 4.061 4.667 0.692 1.00 0.00 C ATOM 501 C MET A 32 5.026 4.939 -0.458 1.00 0.00 C ATOM 502 O MET A 32 6.183 5.299 -0.238 1.00 0.00 O ATOM 503 CB MET A 32 3.840 3.161 0.843 1.00 0.00 C ATOM 504 CG MET A 32 3.509 2.735 2.264 1.00 0.00 C ATOM 505 SD MET A 32 4.765 3.244 3.453 1.00 0.00 S ATOM 506 CE MET A 32 6.162 2.263 2.910 1.00 0.00 C ATOM 0 H MET A 32 2.034 4.737 0.158 1.00 0.00 H new ATOM 0 HA MET A 32 4.499 5.056 1.611 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.030 2.853 0.182 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.737 2.636 0.514 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.548 3.161 2.552 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.400 1.651 2.298 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.934 2.272 3.680 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.839 1.237 2.731 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.565 2.682 1.988 1.00 0.00 H new ATOM 516 N HIS A 33 4.544 4.763 -1.684 1.00 0.00 N ATOM 517 CA HIS A 33 5.365 4.989 -2.868 1.00 0.00 C ATOM 518 C HIS A 33 4.826 6.159 -3.687 1.00 0.00 C ATOM 519 O HIS A 33 4.612 6.038 -4.893 1.00 0.00 O ATOM 520 CB HIS A 33 5.413 3.727 -3.730 1.00 0.00 C ATOM 521 CG HIS A 33 5.285 2.459 -2.943 1.00 0.00 C ATOM 522 ND1 HIS A 33 6.214 2.058 -2.007 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.328 1.502 -2.956 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.835 0.908 -1.479 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.694 0.549 -2.038 1.00 0.00 N ATOM 0 H HIS A 33 3.589 4.465 -1.884 1.00 0.00 H new ATOM 0 HA HIS A 33 6.375 5.233 -2.539 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.611 3.770 -4.467 1.00 0.00 H new ATOM 0 HB3 HIS A 33 6.353 3.709 -4.282 1.00 0.00 H new ATOM 0 HD1 HIS A 33 7.062 2.569 -1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.442 1.490 -3.573 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.368 0.355 -0.719 1.00 0.00 H new ATOM 533 N ASP A 34 4.609 7.289 -3.024 1.00 0.00 N ATOM 534 CA ASP A 34 4.096 8.480 -3.690 1.00 0.00 C ATOM 535 C ASP A 34 4.988 8.874 -4.863 1.00 0.00 C ATOM 536 O ASP A 34 6.213 8.759 -4.809 1.00 0.00 O ATOM 537 CB ASP A 34 3.993 9.641 -2.699 1.00 0.00 C ATOM 538 CG ASP A 34 5.351 10.186 -2.304 1.00 0.00 C ATOM 539 OD1 ASP A 34 6.215 9.386 -1.887 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.552 11.414 -2.414 1.00 0.00 O ATOM 0 H ASP A 34 4.780 7.405 -2.025 1.00 0.00 H new ATOM 0 HA ASP A 34 3.102 8.251 -4.074 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.398 10.440 -3.141 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.465 9.307 -1.806 1.00 0.00 H new