USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 -162:sc= 2 USER MOD Set 1.2: A 15 CYS SG : rot -114:sc= 1.2 USER MOD Set 1.3: A 19 TYR OH : rot -145:sc= 0.805 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.91 K(o=5.2,f=-1.8) USER MOD Set 1.5: A 33 HIS : no HE2:sc= 0.307 K(o=5.2,f=-2!) USER MOD Single : A 11 HIS : no HE2:sc= 0.792 K(o=0.79,f=-2.5!) USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= 1.01 (180deg=0.748) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -172:sc= 0 (180deg=-0.0697) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.922 -4.158 -1.025 1.00 0.00 N ATOM 127 CA HIS A 11 0.236 -4.580 -0.226 1.00 0.00 C ATOM 128 C HIS A 11 1.530 -3.860 -0.640 1.00 0.00 C ATOM 129 O HIS A 11 1.692 -3.441 -1.789 1.00 0.00 O ATOM 130 CB HIS A 11 0.403 -6.109 -0.269 1.00 0.00 C ATOM 131 CG HIS A 11 0.933 -6.651 -1.576 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.260 -6.780 -1.925 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.197 -7.140 -2.620 1.00 0.00 C ATOM 134 CE1 HIS A 11 2.324 -7.334 -3.146 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.086 -7.581 -3.612 1.00 0.00 N ATOM 0 HA HIS A 11 0.038 -4.288 0.805 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.077 -6.410 0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.562 -6.572 -0.064 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.057 -6.502 -1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.881 -7.180 -2.672 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.238 -7.551 -3.678 1.00 0.00 H new ATOM 143 N CYS A 12 2.462 -3.744 0.307 1.00 0.00 N ATOM 144 CA CYS A 12 3.812 -3.234 0.100 1.00 0.00 C ATOM 145 C CYS A 12 4.631 -4.167 -0.812 1.00 0.00 C ATOM 146 O CYS A 12 4.494 -5.393 -0.754 1.00 0.00 O ATOM 147 CB CYS A 12 4.432 -3.066 1.488 1.00 0.00 C ATOM 148 SG CYS A 12 6.051 -2.239 1.388 1.00 0.00 S ATOM 0 H CYS A 12 2.287 -4.014 1.275 1.00 0.00 H new ATOM 0 HA CYS A 12 3.799 -2.275 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.762 -2.484 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.548 -4.042 1.959 1.00 0.00 H new ATOM 0 HG CYS A 12 6.710 -2.441 2.490 1.00 0.00 H new ATOM 153 N ARG A 13 5.513 -3.588 -1.631 1.00 0.00 N ATOM 154 CA ARG A 13 6.497 -4.331 -2.445 1.00 0.00 C ATOM 155 C ARG A 13 7.856 -4.487 -1.759 1.00 0.00 C ATOM 156 O ARG A 13 8.613 -5.397 -2.098 1.00 0.00 O ATOM 157 CB ARG A 13 6.589 -3.727 -3.858 1.00 0.00 C ATOM 158 CG ARG A 13 7.163 -2.300 -3.931 1.00 0.00 C ATOM 159 CD ARG A 13 7.130 -1.819 -5.389 1.00 0.00 C ATOM 160 NE ARG A 13 7.657 -0.447 -5.541 1.00 0.00 N ATOM 161 CZ ARG A 13 8.894 -0.093 -5.845 1.00 0.00 C ATOM 162 NH1 ARG A 13 9.867 -0.956 -5.938 1.00 0.00 N ATOM 163 NH2 ARG A 13 9.182 1.157 -6.073 1.00 0.00 N ATOM 0 H ARG A 13 5.570 -2.577 -1.754 1.00 0.00 H new ATOM 0 HA ARG A 13 6.134 -5.353 -2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.206 -4.381 -4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.592 -3.722 -4.298 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.581 -1.628 -3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.185 -2.286 -3.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.715 -2.500 -6.007 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.105 -1.855 -5.757 1.00 0.00 H new ATOM 0 HE ARG A 13 6.992 0.312 -5.395 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.688 -1.947 -5.774 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.808 -0.641 -6.175 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.452 1.867 -6.017 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.138 1.426 -6.307 1.00 0.00 H new ATOM 177 N PHE A 14 8.152 -3.659 -0.756 1.00 0.00 N ATOM 178 CA PHE A 14 9.441 -3.648 -0.055 1.00 0.00 C ATOM 179 C PHE A 14 9.453 -4.609 1.147 1.00 0.00 C ATOM 180 O PHE A 14 10.393 -5.394 1.288 1.00 0.00 O ATOM 181 CB PHE A 14 9.769 -2.214 0.384 1.00 0.00 C ATOM 182 CG PHE A 14 9.780 -1.170 -0.717 1.00 0.00 C ATOM 183 CD1 PHE A 14 8.603 -0.467 -1.044 1.00 0.00 C ATOM 184 CD2 PHE A 14 10.981 -0.860 -1.385 1.00 0.00 C ATOM 185 CE1 PHE A 14 8.629 0.547 -2.018 1.00 0.00 C ATOM 186 CE2 PHE A 14 11.009 0.157 -2.354 1.00 0.00 C ATOM 187 CZ PHE A 14 9.836 0.867 -2.663 1.00 0.00 C ATOM 0 H PHE A 14 7.494 -2.965 -0.401 1.00 0.00 H new ATOM 0 HA PHE A 14 10.209 -4.001 -0.744 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.043 -1.911 1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.747 -2.217 0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.677 -0.708 -0.544 1.00 0.00 H new ATOM 0 HD2 PHE A 14 11.883 -1.406 -1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.723 1.079 -2.270 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.932 0.393 -2.862 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.862 1.659 -3.397 1.00 0.00 H new ATOM 197 N CYS A 15 8.391 -4.589 1.966 1.00 0.00 N ATOM 198 CA CYS A 15 8.260 -5.378 3.205 1.00 0.00 C ATOM 199 C CYS A 15 7.030 -6.319 3.244 1.00 0.00 C ATOM 200 O CYS A 15 6.823 -7.034 4.230 1.00 0.00 O ATOM 201 CB CYS A 15 8.396 -4.446 4.426 1.00 0.00 C ATOM 202 SG CYS A 15 6.986 -3.328 4.643 1.00 0.00 S ATOM 0 H CYS A 15 7.574 -4.007 1.781 1.00 0.00 H new ATOM 0 HA CYS A 15 9.085 -6.090 3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.511 -5.052 5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.306 -3.855 4.322 1.00 0.00 H new ATOM 0 HG CYS A 15 7.372 -2.101 4.456 1.00 0.00 H new ATOM 207 N LYS A 16 6.251 -6.375 2.148 1.00 0.00 N ATOM 208 CA LYS A 16 5.126 -7.310 1.915 1.00 0.00 C ATOM 209 C LYS A 16 3.950 -7.230 2.910 1.00 0.00 C ATOM 210 O LYS A 16 3.052 -8.075 2.869 1.00 0.00 O ATOM 211 CB LYS A 16 5.662 -8.741 1.661 1.00 0.00 C ATOM 212 CG LYS A 16 5.937 -9.051 0.177 1.00 0.00 C ATOM 213 CD LYS A 16 7.010 -8.208 -0.532 1.00 0.00 C ATOM 214 CE LYS A 16 8.388 -8.316 0.136 1.00 0.00 C ATOM 215 NZ LYS A 16 9.466 -7.796 -0.748 1.00 0.00 N ATOM 0 H LYS A 16 6.393 -5.741 1.361 1.00 0.00 H new ATOM 0 HA LYS A 16 4.636 -6.966 1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.583 -8.879 2.227 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.940 -9.462 2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.226 -10.099 0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.002 -8.936 -0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.089 -8.528 -1.571 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.697 -7.164 -0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.384 -7.759 1.073 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.592 -9.357 0.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.303 -7.566 -0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.716 -8.519 -1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.133 -6.939 -1.235 1.00 0.00 H new ATOM 229 N LYS A 17 3.891 -6.196 3.760 1.00 0.00 N ATOM 230 CA LYS A 17 2.744 -5.922 4.646 1.00 0.00 C ATOM 231 C LYS A 17 1.499 -5.495 3.860 1.00 0.00 C ATOM 232 O LYS A 17 1.600 -4.876 2.798 1.00 0.00 O ATOM 233 CB LYS A 17 3.102 -4.867 5.700 1.00 0.00 C ATOM 234 CG LYS A 17 4.237 -5.331 6.628 1.00 0.00 C ATOM 235 CD LYS A 17 4.552 -4.281 7.701 1.00 0.00 C ATOM 236 CE LYS A 17 5.734 -4.761 8.551 1.00 0.00 C ATOM 237 NZ LYS A 17 6.061 -3.796 9.634 1.00 0.00 N ATOM 0 H LYS A 17 4.646 -5.516 3.855 1.00 0.00 H new ATOM 0 HA LYS A 17 2.506 -6.856 5.156 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.398 -3.944 5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.219 -4.638 6.296 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.956 -6.269 7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.132 -5.530 6.038 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.791 -3.326 7.232 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.679 -4.117 8.332 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.498 -5.731 8.988 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.607 -4.902 7.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.865 -4.155 10.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.311 -2.877 9.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.236 -3.681 10.257 1.00 0.00 H new ATOM 251 N LYS A 18 0.323 -5.812 4.402 1.00 0.00 N ATOM 252 CA LYS A 18 -0.999 -5.575 3.797 1.00 0.00 C ATOM 253 C LYS A 18 -1.653 -4.288 4.314 1.00 0.00 C ATOM 254 O LYS A 18 -1.482 -3.922 5.478 1.00 0.00 O ATOM 255 CB LYS A 18 -1.884 -6.799 4.068 1.00 0.00 C ATOM 256 CG LYS A 18 -1.453 -8.020 3.232 1.00 0.00 C ATOM 257 CD LYS A 18 -2.215 -9.305 3.600 1.00 0.00 C ATOM 258 CE LYS A 18 -3.740 -9.227 3.431 1.00 0.00 C ATOM 259 NZ LYS A 18 -4.149 -9.087 2.007 1.00 0.00 N ATOM 0 H LYS A 18 0.257 -6.261 5.315 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.876 -5.436 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.839 -7.051 5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.922 -6.553 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.609 -7.802 2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.385 -8.187 3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.838 -10.122 2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.992 -9.557 4.637 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.195 -10.125 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.123 -8.380 4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.186 -9.039 1.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.738 -8.217 1.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.809 -9.907 1.466 1.00 0.00 H new ATOM 273 N TYR A 19 -2.437 -3.638 3.453 1.00 0.00 N ATOM 274 CA TYR A 19 -3.193 -2.409 3.725 1.00 0.00 C ATOM 275 C TYR A 19 -4.623 -2.482 3.161 1.00 0.00 C ATOM 276 O TYR A 19 -4.924 -3.303 2.292 1.00 0.00 O ATOM 277 CB TYR A 19 -2.417 -1.200 3.164 1.00 0.00 C ATOM 278 CG TYR A 19 -1.350 -0.699 4.118 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.717 0.193 5.145 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.024 -1.171 4.039 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.773 0.599 6.106 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.923 -0.772 5.004 1.00 0.00 C ATOM 283 CZ TYR A 19 0.547 0.101 6.049 1.00 0.00 C ATOM 284 OH TYR A 19 1.448 0.450 7.009 1.00 0.00 O ATOM 0 H TYR A 19 -2.570 -3.969 2.498 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.298 -2.291 4.803 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.952 -1.478 2.218 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.116 -0.392 2.950 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.729 0.567 5.195 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.266 -1.837 3.240 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.057 1.290 6.886 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.939 -1.135 4.944 1.00 0.00 H new ATOM 0 HH TYR A 19 2.339 0.531 6.608 1.00 0.00 H new ATOM 294 N SER A 20 -5.516 -1.621 3.655 1.00 0.00 N ATOM 295 CA SER A 20 -6.916 -1.551 3.195 1.00 0.00 C ATOM 296 C SER A 20 -7.081 -0.687 1.938 1.00 0.00 C ATOM 297 O SER A 20 -7.793 -1.072 1.009 1.00 0.00 O ATOM 298 CB SER A 20 -7.820 -1.012 4.312 1.00 0.00 C ATOM 299 OG SER A 20 -7.712 -1.820 5.477 1.00 0.00 O ATOM 0 H SER A 20 -5.293 -0.948 4.388 1.00 0.00 H new ATOM 0 HA SER A 20 -7.212 -2.568 2.937 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.542 0.015 4.548 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.855 -0.992 3.972 1.00 0.00 H new ATOM 0 HG SER A 20 -8.294 -1.461 6.179 1.00 0.00 H new ATOM 305 N ASP A 21 -6.404 0.463 1.876 1.00 0.00 N ATOM 306 CA ASP A 21 -6.593 1.501 0.853 1.00 0.00 C ATOM 307 C ASP A 21 -5.260 1.976 0.257 1.00 0.00 C ATOM 308 O ASP A 21 -4.239 2.041 0.950 1.00 0.00 O ATOM 309 CB ASP A 21 -7.358 2.691 1.456 1.00 0.00 C ATOM 310 CG ASP A 21 -8.816 2.339 1.787 1.00 0.00 C ATOM 311 OD1 ASP A 21 -9.665 2.367 0.864 1.00 0.00 O ATOM 312 OD2 ASP A 21 -9.123 2.053 2.969 1.00 0.00 O ATOM 0 H ASP A 21 -5.685 0.707 2.558 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.173 1.063 0.040 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.852 3.024 2.362 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.338 3.526 0.755 1.00 0.00 H new ATOM 317 N VAL A 22 -5.276 2.351 -1.029 1.00 0.00 N ATOM 318 CA VAL A 22 -4.064 2.746 -1.772 1.00 0.00 C ATOM 319 C VAL A 22 -3.387 3.971 -1.170 1.00 0.00 C ATOM 320 O VAL A 22 -2.162 4.042 -1.132 1.00 0.00 O ATOM 321 CB VAL A 22 -4.378 2.965 -3.267 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.206 4.219 -3.575 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.105 2.977 -4.117 1.00 0.00 C ATOM 0 H VAL A 22 -6.129 2.390 -1.587 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.357 1.920 -1.687 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.998 2.109 -3.533 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.376 4.288 -4.649 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.164 4.158 -3.059 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.667 5.103 -3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.368 3.134 -5.163 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.452 3.783 -3.782 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.588 2.023 -4.011 1.00 0.00 H new ATOM 333 N LYS A 23 -4.166 4.918 -0.633 1.00 0.00 N ATOM 334 CA LYS A 23 -3.627 6.150 -0.062 1.00 0.00 C ATOM 335 C LYS A 23 -2.803 5.880 1.203 1.00 0.00 C ATOM 336 O LYS A 23 -1.737 6.465 1.388 1.00 0.00 O ATOM 337 CB LYS A 23 -4.782 7.131 0.208 1.00 0.00 C ATOM 338 CG LYS A 23 -5.640 7.351 -1.050 1.00 0.00 C ATOM 339 CD LYS A 23 -6.758 8.375 -0.859 1.00 0.00 C ATOM 340 CE LYS A 23 -7.774 7.969 0.219 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.887 8.950 0.313 1.00 0.00 N ATOM 0 H LYS A 23 -5.182 4.849 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.941 6.600 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.407 6.746 1.013 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.379 8.085 0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.996 7.678 -1.866 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.078 6.400 -1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.319 9.336 -0.592 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.279 8.515 -1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.175 6.982 -0.011 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.272 7.892 1.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.556 8.647 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.505 9.886 0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.380 9.004 -0.601 1.00 0.00 H new ATOM 355 N ASN A 24 -3.252 4.936 2.036 1.00 0.00 N ATOM 356 CA ASN A 24 -2.544 4.497 3.241 1.00 0.00 C ATOM 357 C ASN A 24 -1.289 3.673 2.886 1.00 0.00 C ATOM 358 O ASN A 24 -0.230 3.862 3.482 1.00 0.00 O ATOM 359 CB ASN A 24 -3.541 3.726 4.132 1.00 0.00 C ATOM 360 CG ASN A 24 -3.089 3.559 5.577 1.00 0.00 C ATOM 361 OD1 ASN A 24 -2.060 4.047 6.019 1.00 0.00 O ATOM 362 ND2 ASN A 24 -3.877 2.880 6.379 1.00 0.00 N ATOM 0 H ASN A 24 -4.135 4.447 1.888 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.174 5.357 3.798 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.499 4.247 4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.709 2.740 3.700 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.628 2.764 7.361 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.738 2.469 6.020 1.00 0.00 H new ATOM 369 N LEU A 25 -1.365 2.839 1.840 1.00 0.00 N ATOM 370 CA LEU A 25 -0.208 2.135 1.274 1.00 0.00 C ATOM 371 C LEU A 25 0.856 3.108 0.722 1.00 0.00 C ATOM 372 O LEU A 25 2.047 2.928 0.973 1.00 0.00 O ATOM 373 CB LEU A 25 -0.720 1.155 0.201 1.00 0.00 C ATOM 374 CG LEU A 25 0.381 0.412 -0.572 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.253 -0.447 0.342 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.257 -0.495 -1.623 1.00 0.00 C ATOM 0 H LEU A 25 -2.240 2.633 1.359 1.00 0.00 H new ATOM 0 HA LEU A 25 0.300 1.577 2.061 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.367 0.420 0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.335 1.706 -0.510 1.00 0.00 H new ATOM 0 HG LEU A 25 1.014 1.168 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.016 -0.951 -0.251 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.734 0.187 1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.633 -1.190 0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.524 -1.022 -2.171 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.907 -1.219 -1.132 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.843 0.108 -2.316 1.00 0.00 H new ATOM 388 N ILE A 26 0.449 4.174 0.027 1.00 0.00 N ATOM 389 CA ILE A 26 1.366 5.220 -0.458 1.00 0.00 C ATOM 390 C ILE A 26 1.996 5.977 0.720 1.00 0.00 C ATOM 391 O ILE A 26 3.210 6.184 0.720 1.00 0.00 O ATOM 392 CB ILE A 26 0.649 6.145 -1.471 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.400 5.367 -2.787 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.476 7.412 -1.766 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.568 6.061 -3.753 1.00 0.00 C ATOM 0 H ILE A 26 -0.527 4.340 -0.218 1.00 0.00 H new ATOM 0 HA ILE A 26 2.191 4.755 -0.998 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.299 6.459 -1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.354 5.215 -3.292 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.008 4.380 -2.544 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.941 8.037 -2.481 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.631 7.969 -0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.441 7.127 -2.184 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.688 5.451 -4.649 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.536 6.189 -3.269 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.169 7.037 -4.029 1.00 0.00 H new ATOM 407 N LYS A 27 1.227 6.318 1.763 1.00 0.00 N ATOM 408 CA LYS A 27 1.764 6.931 2.996 1.00 0.00 C ATOM 409 C LYS A 27 2.757 6.016 3.727 1.00 0.00 C ATOM 410 O LYS A 27 3.778 6.506 4.202 1.00 0.00 O ATOM 411 CB LYS A 27 0.614 7.363 3.921 1.00 0.00 C ATOM 412 CG LYS A 27 -0.085 8.629 3.400 1.00 0.00 C ATOM 413 CD LYS A 27 -1.285 8.999 4.279 1.00 0.00 C ATOM 414 CE LYS A 27 -1.950 10.275 3.749 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.092 10.696 4.602 1.00 0.00 N ATOM 0 H LYS A 27 0.217 6.179 1.781 1.00 0.00 H new ATOM 0 HA LYS A 27 2.327 7.816 2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.111 6.554 4.003 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.002 7.547 4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.624 9.457 3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.417 8.469 2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.005 8.181 4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.960 9.149 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.214 11.078 3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.299 10.107 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.516 11.562 4.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.806 9.940 4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.754 10.881 5.568 1.00 0.00 H new ATOM 429 N HIS A 28 2.525 4.700 3.752 1.00 0.00 N ATOM 430 CA HIS A 28 3.492 3.712 4.248 1.00 0.00 C ATOM 431 C HIS A 28 4.798 3.740 3.436 1.00 0.00 C ATOM 432 O HIS A 28 5.880 3.849 4.013 1.00 0.00 O ATOM 433 CB HIS A 28 2.850 2.315 4.243 1.00 0.00 C ATOM 434 CG HIS A 28 3.824 1.187 4.489 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.198 0.691 5.713 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.483 0.453 3.541 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.063 -0.315 5.520 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.291 -0.500 4.197 1.00 0.00 N ATOM 0 H HIS A 28 1.652 4.285 3.426 1.00 0.00 H new ATOM 0 HA HIS A 28 3.760 3.969 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.072 2.282 5.006 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.361 2.155 3.282 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.399 0.581 2.472 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.515 -0.897 6.309 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.914 -1.183 3.767 1.00 0.00 H new ATOM 446 N ILE A 29 4.714 3.711 2.102 1.00 0.00 N ATOM 447 CA ILE A 29 5.887 3.781 1.213 1.00 0.00 C ATOM 448 C ILE A 29 6.652 5.099 1.417 1.00 0.00 C ATOM 449 O ILE A 29 7.871 5.069 1.580 1.00 0.00 O ATOM 450 CB ILE A 29 5.460 3.550 -0.256 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.976 2.093 -0.458 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.604 3.864 -1.242 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.164 1.886 -1.744 1.00 0.00 C ATOM 0 H ILE A 29 3.828 3.638 1.602 1.00 0.00 H new ATOM 0 HA ILE A 29 6.582 2.982 1.471 1.00 0.00 H new ATOM 0 HB ILE A 29 4.639 4.235 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.842 1.431 -0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.367 1.800 0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.263 3.689 -2.262 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.902 4.907 -1.133 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.456 3.218 -1.028 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.859 0.842 -1.818 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.279 2.522 -1.722 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.777 2.147 -2.607 1.00 0.00 H new ATOM 465 N ARG A 30 5.958 6.242 1.505 1.00 0.00 N ATOM 466 CA ARG A 30 6.571 7.567 1.725 1.00 0.00 C ATOM 467 C ARG A 30 7.116 7.801 3.141 1.00 0.00 C ATOM 468 O ARG A 30 7.847 8.770 3.350 1.00 0.00 O ATOM 469 CB ARG A 30 5.593 8.680 1.309 1.00 0.00 C ATOM 470 CG ARG A 30 5.320 8.700 -0.211 1.00 0.00 C ATOM 471 CD ARG A 30 5.379 10.118 -0.795 1.00 0.00 C ATOM 472 NE ARG A 30 6.759 10.640 -0.764 1.00 0.00 N ATOM 473 CZ ARG A 30 7.165 11.891 -0.857 1.00 0.00 C ATOM 474 NH1 ARG A 30 6.342 12.877 -1.088 1.00 0.00 N ATOM 475 NH2 ARG A 30 8.427 12.170 -0.714 1.00 0.00 N ATOM 0 H ARG A 30 4.942 6.277 1.425 1.00 0.00 H new ATOM 0 HA ARG A 30 7.454 7.595 1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.651 8.547 1.841 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.997 9.645 1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.051 8.070 -0.718 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.338 8.269 -0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.012 10.109 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.723 10.778 -0.227 1.00 0.00 H new ATOM 0 HE ARG A 30 7.495 9.942 -0.657 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.345 12.693 -1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.695 13.832 -1.153 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.097 11.423 -0.531 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.747 13.136 -0.785 1.00 0.00 H new ATOM 489 N ASP A 31 6.810 6.929 4.103 1.00 0.00 N ATOM 490 CA ASP A 31 7.340 6.983 5.475 1.00 0.00 C ATOM 491 C ASP A 31 8.474 5.967 5.730 1.00 0.00 C ATOM 492 O ASP A 31 9.407 6.266 6.480 1.00 0.00 O ATOM 493 CB ASP A 31 6.179 6.791 6.460 1.00 0.00 C ATOM 494 CG ASP A 31 6.601 7.050 7.918 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.996 8.196 8.240 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.495 6.123 8.756 1.00 0.00 O ATOM 0 H ASP A 31 6.173 6.147 3.951 1.00 0.00 H new ATOM 0 HA ASP A 31 7.796 7.962 5.624 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.365 7.465 6.194 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.794 5.775 6.371 1.00 0.00 H new ATOM 501 N MET A 32 8.422 4.789 5.094 1.00 0.00 N ATOM 502 CA MET A 32 9.330 3.659 5.356 1.00 0.00 C ATOM 503 C MET A 32 10.319 3.343 4.220 1.00 0.00 C ATOM 504 O MET A 32 11.380 2.770 4.483 1.00 0.00 O ATOM 505 CB MET A 32 8.491 2.400 5.650 1.00 0.00 C ATOM 506 CG MET A 32 7.620 2.513 6.909 1.00 0.00 C ATOM 507 SD MET A 32 8.509 2.741 8.479 1.00 0.00 S ATOM 508 CE MET A 32 9.387 1.157 8.615 1.00 0.00 C ATOM 0 H MET A 32 7.734 4.589 4.368 1.00 0.00 H new ATOM 0 HA MET A 32 9.939 3.959 6.209 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.849 2.195 4.793 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.160 1.547 5.758 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.935 3.350 6.778 1.00 0.00 H new ATOM 0 HG3 MET A 32 7.011 1.612 6.987 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.862 1.087 9.593 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.679 0.337 8.497 1.00 0.00 H new ATOM 0 HE3 MET A 32 10.148 1.095 7.837 1.00 0.00 H new ATOM 518 N HIS A 33 9.993 3.691 2.968 1.00 0.00 N ATOM 519 CA HIS A 33 10.710 3.244 1.760 1.00 0.00 C ATOM 520 C HIS A 33 10.907 4.367 0.713 1.00 0.00 C ATOM 521 O HIS A 33 11.100 4.094 -0.475 1.00 0.00 O ATOM 522 CB HIS A 33 9.947 2.053 1.142 1.00 0.00 C ATOM 523 CG HIS A 33 9.460 0.998 2.108 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.221 0.278 3.000 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.169 0.568 2.247 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.416 -0.560 3.670 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.139 -0.439 3.236 1.00 0.00 N ATOM 0 H HIS A 33 9.206 4.305 2.759 1.00 0.00 H new ATOM 0 HA HIS A 33 11.713 2.942 2.062 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.086 2.443 0.598 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.596 1.573 0.410 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.229 0.367 3.130 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.317 0.936 1.694 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.741 -1.236 4.447 1.00 0.00 H new