USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 15 CYS SG : rot 175:sc= -1.48 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= 0.419 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.9 K(o=-3.3,f=-6.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.384 K(o=-3.3,f=-9.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= -0.0259 (180deg=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0096 X(o=-0.0096,f=-0.0096) USER MOD Single : A 25 ASN : amide:sc= -0.0828 K(o=-0.083,f=-0.62) USER MOD Single : A 27 HIS : no HD1:sc=-0.00516 X(o=-0.0052,f=0) USER MOD Single : A 30 SER OG : rot -23:sc= 0.119 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.486 -5.666 -3.394 1.00 0.00 N ATOM 122 CA PRO A 12 -8.635 -5.060 -4.720 1.00 0.00 C ATOM 123 C PRO A 12 -7.596 -3.974 -4.981 1.00 0.00 C ATOM 124 O PRO A 12 -6.918 -3.984 -6.009 1.00 0.00 O ATOM 125 CB PRO A 12 -10.041 -4.456 -4.679 1.00 0.00 C ATOM 126 CG PRO A 12 -10.305 -4.208 -3.234 1.00 0.00 C ATOM 127 CD PRO A 12 -9.590 -5.302 -2.489 1.00 0.00 C ATOM 0 HA PRO A 12 -8.492 -5.788 -5.519 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.092 -3.532 -5.255 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.777 -5.138 -5.105 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.938 -3.227 -2.933 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.374 -4.227 -3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.221 -4.956 -1.524 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.246 -6.150 -2.294 1.00 0.00 H new ATOM 135 N PHE A 13 -7.476 -3.039 -4.045 1.00 0.00 N ATOM 136 CA PHE A 13 -6.520 -1.946 -4.174 1.00 0.00 C ATOM 137 C PHE A 13 -5.088 -2.460 -4.061 1.00 0.00 C ATOM 138 O PHE A 13 -4.758 -3.218 -3.149 1.00 0.00 O ATOM 139 CB PHE A 13 -6.779 -0.884 -3.103 1.00 0.00 C ATOM 140 CG PHE A 13 -8.170 -0.318 -3.144 1.00 0.00 C ATOM 141 CD1 PHE A 13 -9.198 -0.918 -2.436 1.00 0.00 C ATOM 142 CD2 PHE A 13 -8.448 0.816 -3.891 1.00 0.00 C ATOM 143 CE1 PHE A 13 -10.479 -0.399 -2.473 1.00 0.00 C ATOM 144 CE2 PHE A 13 -9.726 1.340 -3.931 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.743 0.732 -3.221 1.00 0.00 C ATOM 0 H PHE A 13 -8.029 -3.016 -3.188 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.650 -1.497 -5.159 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.602 -1.320 -2.120 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.061 -0.073 -3.226 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.997 -1.801 -1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.657 1.296 -4.448 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.272 -0.877 -1.918 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.930 2.224 -4.517 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.743 1.140 -3.251 1.00 0.00 H new ATOM 155 N LYS A 14 -4.241 -2.041 -4.995 1.00 0.00 N ATOM 156 CA LYS A 14 -2.843 -2.457 -5.002 1.00 0.00 C ATOM 157 C LYS A 14 -1.934 -1.302 -5.408 1.00 0.00 C ATOM 158 O LYS A 14 -2.246 -0.547 -6.330 1.00 0.00 O ATOM 159 CB LYS A 14 -2.645 -3.636 -5.957 1.00 0.00 C ATOM 160 CG LYS A 14 -1.206 -3.820 -6.407 1.00 0.00 C ATOM 161 CD LYS A 14 -0.890 -5.280 -6.683 1.00 0.00 C ATOM 162 CE LYS A 14 0.236 -5.425 -7.695 1.00 0.00 C ATOM 163 NZ LYS A 14 0.639 -6.847 -7.877 1.00 0.00 N ATOM 0 H LYS A 14 -4.498 -1.414 -5.757 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.577 -2.768 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.983 -4.549 -5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.275 -3.492 -6.834 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.027 -3.232 -7.307 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.532 -3.440 -5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.611 -5.775 -5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.783 -5.782 -7.056 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.081 -5.012 -8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.097 -4.843 -7.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.409 -6.903 -8.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.966 -7.234 -6.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.176 -7.398 -8.215 1.00 0.00 H new ATOM 177 N CYS A 15 -0.807 -1.170 -4.716 1.00 0.00 N ATOM 178 CA CYS A 15 0.148 -0.107 -5.005 1.00 0.00 C ATOM 179 C CYS A 15 1.025 -0.474 -6.200 1.00 0.00 C ATOM 180 O CYS A 15 1.970 -1.252 -6.075 1.00 0.00 O ATOM 181 CB CYS A 15 1.025 0.166 -3.781 1.00 0.00 C ATOM 182 SG CYS A 15 2.108 1.621 -3.952 1.00 0.00 S ATOM 0 H CYS A 15 -0.533 -1.786 -3.951 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.413 0.795 -5.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.383 0.304 -2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.641 -0.712 -3.586 1.00 0.00 H new ATOM 0 HG CYS A 15 2.723 1.838 -2.828 1.00 0.00 H new ATOM 187 N LYS A 16 0.703 0.093 -7.358 1.00 0.00 N ATOM 188 CA LYS A 16 1.460 -0.172 -8.576 1.00 0.00 C ATOM 189 C LYS A 16 2.931 0.187 -8.391 1.00 0.00 C ATOM 190 O LYS A 16 3.773 -0.166 -9.215 1.00 0.00 O ATOM 191 CB LYS A 16 0.874 0.620 -9.747 1.00 0.00 C ATOM 192 CG LYS A 16 0.837 2.120 -9.509 1.00 0.00 C ATOM 193 CD LYS A 16 0.468 2.876 -10.775 1.00 0.00 C ATOM 194 CE LYS A 16 -1.037 3.065 -10.891 1.00 0.00 C ATOM 195 NZ LYS A 16 -1.554 4.034 -9.886 1.00 0.00 N ATOM 0 H LYS A 16 -0.077 0.739 -7.479 1.00 0.00 H new ATOM 0 HA LYS A 16 1.389 -1.238 -8.794 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.462 0.417 -10.642 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.138 0.267 -9.943 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.115 2.347 -8.725 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.811 2.457 -9.153 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.959 3.849 -10.776 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.836 2.333 -11.645 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.283 3.416 -11.893 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.535 2.104 -10.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.480 4.393 -10.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.656 3.559 -8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.888 4.827 -9.794 1.00 0.00 H new ATOM 209 N GLU A 17 3.232 0.890 -7.303 1.00 0.00 N ATOM 210 CA GLU A 17 4.602 1.295 -7.011 1.00 0.00 C ATOM 211 C GLU A 17 5.396 0.138 -6.412 1.00 0.00 C ATOM 212 O GLU A 17 6.344 -0.360 -7.019 1.00 0.00 O ATOM 213 CB GLU A 17 4.611 2.486 -6.049 1.00 0.00 C ATOM 214 CG GLU A 17 3.588 3.554 -6.395 1.00 0.00 C ATOM 215 CD GLU A 17 3.985 4.928 -5.890 1.00 0.00 C ATOM 216 OE1 GLU A 17 5.099 5.383 -6.226 1.00 0.00 O ATOM 217 OE2 GLU A 17 3.184 5.547 -5.159 1.00 0.00 O ATOM 0 H GLU A 17 2.546 1.190 -6.610 1.00 0.00 H new ATOM 0 HA GLU A 17 5.074 1.590 -7.948 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.421 2.127 -5.037 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.605 2.934 -6.047 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.460 3.592 -7.477 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.623 3.279 -5.969 1.00 0.00 H new ATOM 224 N CYS A 18 5.002 -0.285 -5.215 1.00 0.00 N ATOM 225 CA CYS A 18 5.676 -1.383 -4.532 1.00 0.00 C ATOM 226 C CYS A 18 4.860 -2.669 -4.632 1.00 0.00 C ATOM 227 O CYS A 18 5.406 -3.745 -4.874 1.00 0.00 O ATOM 228 CB CYS A 18 5.910 -1.029 -3.062 1.00 0.00 C ATOM 229 SG CYS A 18 4.403 -0.531 -2.167 1.00 0.00 S ATOM 0 H CYS A 18 4.219 0.116 -4.698 1.00 0.00 H new ATOM 0 HA CYS A 18 6.638 -1.545 -5.019 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.351 -1.889 -2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.637 -0.219 -3.006 1.00 0.00 H new ATOM 0 HG CYS A 18 3.670 0.219 -2.935 1.00 0.00 H new ATOM 234 N GLY A 19 3.549 -2.548 -4.445 1.00 0.00 N ATOM 235 CA GLY A 19 2.680 -3.708 -4.519 1.00 0.00 C ATOM 236 C GLY A 19 1.783 -3.838 -3.304 1.00 0.00 C ATOM 237 O GLY A 19 0.978 -4.766 -3.213 1.00 0.00 O ATOM 0 H GLY A 19 3.074 -1.668 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.064 -3.640 -5.416 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.287 -4.608 -4.616 1.00 0.00 H new ATOM 241 N LYS A 20 1.920 -2.907 -2.366 1.00 0.00 N ATOM 242 CA LYS A 20 1.116 -2.920 -1.150 1.00 0.00 C ATOM 243 C LYS A 20 -0.372 -2.864 -1.481 1.00 0.00 C ATOM 244 O LYS A 20 -0.822 -1.980 -2.210 1.00 0.00 O ATOM 245 CB LYS A 20 1.495 -1.741 -0.251 1.00 0.00 C ATOM 246 CG LYS A 20 1.310 -2.022 1.230 1.00 0.00 C ATOM 247 CD LYS A 20 2.529 -2.709 1.824 1.00 0.00 C ATOM 248 CE LYS A 20 2.518 -2.648 3.344 1.00 0.00 C ATOM 249 NZ LYS A 20 3.049 -1.352 3.850 1.00 0.00 N ATOM 0 H LYS A 20 2.581 -2.133 -2.425 1.00 0.00 H new ATOM 0 HA LYS A 20 1.317 -3.851 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.536 -1.475 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.891 -0.876 -0.526 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.125 -1.087 1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.431 -2.650 1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.555 -3.750 1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.435 -2.235 1.446 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.500 -2.790 3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.115 -3.467 3.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.025 -1.349 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.029 -1.228 3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.464 -0.572 3.488 1.00 0.00 H new ATOM 263 N ALA A 21 -1.130 -3.811 -0.938 1.00 0.00 N ATOM 264 CA ALA A 21 -2.567 -3.866 -1.173 1.00 0.00 C ATOM 265 C ALA A 21 -3.334 -3.175 -0.051 1.00 0.00 C ATOM 266 O ALA A 21 -2.779 -2.891 1.011 1.00 0.00 O ATOM 267 CB ALA A 21 -3.024 -5.310 -1.315 1.00 0.00 C ATOM 0 H ALA A 21 -0.773 -4.550 -0.333 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.778 -3.336 -2.102 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.100 -5.336 -1.490 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.508 -5.774 -2.156 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.792 -5.857 -0.401 1.00 0.00 H new ATOM 273 N PHE A 22 -4.613 -2.906 -0.292 1.00 0.00 N ATOM 274 CA PHE A 22 -5.456 -2.246 0.698 1.00 0.00 C ATOM 275 C PHE A 22 -6.913 -2.672 0.543 1.00 0.00 C ATOM 276 O PHE A 22 -7.288 -3.285 -0.456 1.00 0.00 O ATOM 277 CB PHE A 22 -5.340 -0.726 0.566 1.00 0.00 C ATOM 278 CG PHE A 22 -3.960 -0.260 0.198 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.512 -0.345 -1.110 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.112 0.264 1.160 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.243 0.084 -1.453 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.842 0.694 0.824 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.407 0.603 -0.484 1.00 0.00 C ATOM 0 H PHE A 22 -5.088 -3.135 -1.165 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.112 -2.545 1.688 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.045 -0.380 -0.190 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.631 -0.264 1.509 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.162 -0.751 -1.871 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.447 0.337 2.184 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.906 0.013 -2.477 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.190 1.101 1.583 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.415 0.937 -0.748 1.00 0.00 H new ATOM 293 N ARG A 23 -7.728 -2.342 1.539 1.00 0.00 N ATOM 294 CA ARG A 23 -9.143 -2.692 1.515 1.00 0.00 C ATOM 295 C ARG A 23 -9.985 -1.519 1.021 1.00 0.00 C ATOM 296 O ARG A 23 -10.934 -1.702 0.260 1.00 0.00 O ATOM 297 CB ARG A 23 -9.610 -3.116 2.909 1.00 0.00 C ATOM 298 CG ARG A 23 -8.993 -4.421 3.387 1.00 0.00 C ATOM 299 CD ARG A 23 -9.711 -4.960 4.614 1.00 0.00 C ATOM 300 NE ARG A 23 -9.385 -4.198 5.817 1.00 0.00 N ATOM 301 CZ ARG A 23 -8.266 -4.368 6.513 1.00 0.00 C ATOM 302 NH1 ARG A 23 -7.371 -5.268 6.128 1.00 0.00 N ATOM 303 NH2 ARG A 23 -8.041 -3.637 7.597 1.00 0.00 N ATOM 0 H ARG A 23 -7.433 -1.833 2.372 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.273 -3.527 0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.367 -2.327 3.620 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.695 -3.217 2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.035 -5.159 2.586 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.940 -4.263 3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.788 -4.930 4.446 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.440 -6.005 4.762 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.052 -3.498 6.140 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.541 -5.832 5.295 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.513 -5.396 6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.727 -2.944 7.896 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.182 -3.768 8.131 1.00 0.00 H new ATOM 317 N GLN A 24 -9.629 -0.316 1.460 1.00 0.00 N ATOM 318 CA GLN A 24 -10.352 0.886 1.063 1.00 0.00 C ATOM 319 C GLN A 24 -9.443 1.840 0.295 1.00 0.00 C ATOM 320 O GLN A 24 -8.220 1.777 0.413 1.00 0.00 O ATOM 321 CB GLN A 24 -10.928 1.591 2.293 1.00 0.00 C ATOM 322 CG GLN A 24 -11.864 0.717 3.112 1.00 0.00 C ATOM 323 CD GLN A 24 -13.178 0.448 2.406 1.00 0.00 C ATOM 324 OE1 GLN A 24 -13.990 1.354 2.216 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.395 -0.802 2.013 1.00 0.00 N ATOM 0 H GLN A 24 -8.845 -0.148 2.090 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.170 0.587 0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.107 1.925 2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.465 2.483 1.972 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.372 -0.231 3.330 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.062 1.200 4.069 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.694 -1.522 2.191 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.262 -1.042 1.533 1.00 0.00 H new ATOM 334 N ASN A 25 -10.049 2.724 -0.491 1.00 0.00 N ATOM 335 CA ASN A 25 -9.294 3.691 -1.279 1.00 0.00 C ATOM 336 C ASN A 25 -8.480 4.612 -0.375 1.00 0.00 C ATOM 337 O ASN A 25 -7.306 4.876 -0.637 1.00 0.00 O ATOM 338 CB ASN A 25 -10.239 4.519 -2.152 1.00 0.00 C ATOM 339 CG ASN A 25 -9.499 5.331 -3.197 1.00 0.00 C ATOM 340 OD1 ASN A 25 -8.829 6.312 -2.876 1.00 0.00 O ATOM 341 ND2 ASN A 25 -9.617 4.923 -4.455 1.00 0.00 N ATOM 0 H ASN A 25 -11.061 2.791 -0.599 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.606 3.141 -1.921 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.948 3.855 -2.647 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.820 5.190 -1.519 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.141 5.429 -5.202 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.184 4.104 -4.674 1.00 0.00 H new ATOM 348 N ILE A 26 -9.112 5.097 0.688 1.00 0.00 N ATOM 349 CA ILE A 26 -8.446 5.987 1.631 1.00 0.00 C ATOM 350 C ILE A 26 -7.076 5.445 2.026 1.00 0.00 C ATOM 351 O ILE A 26 -6.123 6.204 2.201 1.00 0.00 O ATOM 352 CB ILE A 26 -9.290 6.193 2.903 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.565 7.122 3.878 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.590 4.855 3.562 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.492 7.831 4.840 1.00 0.00 C ATOM 0 H ILE A 26 -10.084 4.889 0.918 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.323 6.945 1.127 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.235 6.658 2.622 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.838 6.542 4.447 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.006 7.866 3.311 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.187 5.017 4.459 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.143 4.223 2.867 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.655 4.365 3.832 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.909 8.472 5.501 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.203 8.438 4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.033 7.094 5.434 1.00 0.00 H new ATOM 367 N HIS A 27 -6.985 4.126 2.163 1.00 0.00 N ATOM 368 CA HIS A 27 -5.731 3.480 2.534 1.00 0.00 C ATOM 369 C HIS A 27 -4.685 3.653 1.436 1.00 0.00 C ATOM 370 O HIS A 27 -3.590 4.160 1.682 1.00 0.00 O ATOM 371 CB HIS A 27 -5.959 1.994 2.808 1.00 0.00 C ATOM 372 CG HIS A 27 -6.415 1.706 4.206 1.00 0.00 C ATOM 373 ND1 HIS A 27 -5.584 1.186 5.176 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.623 1.869 4.795 1.00 0.00 C ATOM 375 CE1 HIS A 27 -6.261 1.041 6.301 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.501 1.448 6.096 1.00 0.00 N ATOM 0 H HIS A 27 -7.765 3.484 2.023 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.361 3.956 3.442 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.701 1.613 2.107 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.033 1.451 2.618 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.516 2.258 4.328 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.868 0.655 7.230 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.247 1.449 6.792 1.00 0.00 H new ATOM 384 N LEU A 28 -5.030 3.226 0.226 1.00 0.00 N ATOM 385 CA LEU A 28 -4.121 3.332 -0.910 1.00 0.00 C ATOM 386 C LEU A 28 -3.622 4.764 -1.076 1.00 0.00 C ATOM 387 O LEU A 28 -2.417 5.017 -1.071 1.00 0.00 O ATOM 388 CB LEU A 28 -4.818 2.871 -2.191 1.00 0.00 C ATOM 389 CG LEU A 28 -4.061 3.124 -3.495 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.789 2.292 -3.544 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.946 2.817 -4.694 1.00 0.00 C ATOM 0 H LEU A 28 -5.932 2.803 0.006 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.263 2.688 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.014 1.802 -2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.786 3.369 -2.254 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.784 4.178 -3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.264 2.485 -4.479 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.147 2.560 -2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.044 1.234 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.391 3.003 -5.613 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.254 1.772 -4.661 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.829 3.456 -4.668 1.00 0.00 H new ATOM 403 N ALA A 29 -4.556 5.698 -1.220 1.00 0.00 N ATOM 404 CA ALA A 29 -4.212 7.105 -1.384 1.00 0.00 C ATOM 405 C ALA A 29 -3.351 7.597 -0.225 1.00 0.00 C ATOM 406 O ALA A 29 -2.471 8.439 -0.407 1.00 0.00 O ATOM 407 CB ALA A 29 -5.473 7.947 -1.501 1.00 0.00 C ATOM 0 H ALA A 29 -5.558 5.506 -1.226 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.634 7.208 -2.302 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.200 8.995 -1.623 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.050 7.619 -2.365 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.073 7.831 -0.599 1.00 0.00 H new ATOM 413 N SER A 30 -3.611 7.067 0.966 1.00 0.00 N ATOM 414 CA SER A 30 -2.862 7.456 2.155 1.00 0.00 C ATOM 415 C SER A 30 -1.490 6.789 2.176 1.00 0.00 C ATOM 416 O SER A 30 -0.609 7.178 2.944 1.00 0.00 O ATOM 417 CB SER A 30 -3.641 7.085 3.418 1.00 0.00 C ATOM 418 OG SER A 30 -3.043 7.650 4.572 1.00 0.00 O ATOM 0 H SER A 30 -4.334 6.367 1.133 1.00 0.00 H new ATOM 0 HA SER A 30 -2.721 8.536 2.128 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.670 7.434 3.330 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.680 6.000 3.519 1.00 0.00 H new ATOM 0 HG SER A 30 -2.098 7.839 4.392 1.00 0.00 H new ATOM 424 N HIS A 31 -1.316 5.782 1.326 1.00 0.00 N ATOM 425 CA HIS A 31 -0.051 5.060 1.246 1.00 0.00 C ATOM 426 C HIS A 31 0.841 5.647 0.155 1.00 0.00 C ATOM 427 O HIS A 31 1.995 5.997 0.404 1.00 0.00 O ATOM 428 CB HIS A 31 -0.302 3.577 0.972 1.00 0.00 C ATOM 429 CG HIS A 31 0.931 2.823 0.581 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.798 2.269 1.499 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.440 2.530 -0.639 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.787 1.670 0.861 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.593 1.813 -0.438 1.00 0.00 N ATOM 0 H HIS A 31 -2.034 5.448 0.683 1.00 0.00 H new ATOM 0 HA HIS A 31 0.459 5.163 2.204 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.731 3.119 1.863 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.043 3.483 0.178 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.692 2.315 2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.017 2.809 -1.593 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.614 1.151 1.323 1.00 0.00 H new ATOM 441 N LEU A 32 0.299 5.750 -1.053 1.00 0.00 N ATOM 442 CA LEU A 32 1.046 6.293 -2.183 1.00 0.00 C ATOM 443 C LEU A 32 1.910 7.472 -1.748 1.00 0.00 C ATOM 444 O LEU A 32 2.926 7.774 -2.373 1.00 0.00 O ATOM 445 CB LEU A 32 0.086 6.731 -3.291 1.00 0.00 C ATOM 446 CG LEU A 32 -0.734 5.619 -3.946 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.894 6.207 -4.736 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.148 4.766 -4.846 1.00 0.00 C ATOM 0 H LEU A 32 -0.655 5.465 -1.276 1.00 0.00 H new ATOM 0 HA LEU A 32 1.699 5.509 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.603 7.468 -2.877 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.663 7.234 -4.066 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.141 4.982 -3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.467 5.401 -5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.540 6.775 -4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.508 6.866 -5.513 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.452 3.980 -5.304 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.584 5.390 -5.626 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.945 4.316 -4.254 1.00 0.00 H new ATOM 460 N ARG A 33 1.500 8.134 -0.671 1.00 0.00 N ATOM 461 CA ARG A 33 2.238 9.279 -0.151 1.00 0.00 C ATOM 462 C ARG A 33 3.686 8.903 0.148 1.00 0.00 C ATOM 463 O ARG A 33 4.614 9.624 -0.221 1.00 0.00 O ATOM 464 CB ARG A 33 1.566 9.813 1.116 1.00 0.00 C ATOM 465 CG ARG A 33 0.049 9.727 1.083 1.00 0.00 C ATOM 466 CD ARG A 33 -0.590 10.856 1.878 1.00 0.00 C ATOM 467 NE ARG A 33 -0.801 10.490 3.276 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.076 11.370 4.232 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.174 12.660 3.942 1.00 0.00 N ATOM 470 NH2 ARG A 33 -1.255 10.959 5.481 1.00 0.00 N ATOM 0 H ARG A 33 0.661 7.897 -0.142 1.00 0.00 H new ATOM 0 HA ARG A 33 2.234 10.059 -0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.935 9.254 1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.859 10.853 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.297 9.767 0.050 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.271 8.768 1.489 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.045 11.740 1.827 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.545 11.123 1.425 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.733 9.505 3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.038 12.979 2.983 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.385 13.334 4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.181 9.967 5.707 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.466 11.635 6.215 1.00 0.00 H new ATOM 484 N ILE A 34 3.871 7.771 0.819 1.00 0.00 N ATOM 485 CA ILE A 34 5.206 7.299 1.166 1.00 0.00 C ATOM 486 C ILE A 34 6.081 7.160 -0.075 1.00 0.00 C ATOM 487 O ILE A 34 7.297 6.999 0.024 1.00 0.00 O ATOM 488 CB ILE A 34 5.152 5.945 1.897 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.718 4.838 0.934 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.205 6.022 3.085 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.353 3.497 1.229 1.00 0.00 C ATOM 0 H ILE A 34 3.114 7.164 1.133 1.00 0.00 H new ATOM 0 HA ILE A 34 5.641 8.045 1.831 1.00 0.00 H new ATOM 0 HB ILE A 34 6.150 5.708 2.267 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.634 4.735 0.977 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.970 5.134 -0.084 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.178 5.057 3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.554 6.787 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.204 6.277 2.737 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.000 2.761 0.507 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.437 3.584 1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.080 3.179 2.235 1.00 0.00 H new ATOM 503 N HIS A 35 5.453 7.225 -1.245 1.00 0.00 N ATOM 504 CA HIS A 35 6.174 7.108 -2.507 1.00 0.00 C ATOM 505 C HIS A 35 6.220 8.450 -3.233 1.00 0.00 C ATOM 506 O HIS A 35 7.204 8.776 -3.897 1.00 0.00 O ATOM 507 CB HIS A 35 5.516 6.055 -3.400 1.00 0.00 C ATOM 508 CG HIS A 35 5.517 4.681 -2.804 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.673 3.982 -2.526 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.494 3.876 -2.432 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.361 2.807 -2.010 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.044 2.718 -1.942 1.00 0.00 N ATOM 0 H HIS A 35 4.447 7.358 -1.345 1.00 0.00 H new ATOM 0 HA HIS A 35 7.195 6.799 -2.285 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.488 6.354 -3.603 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.035 6.027 -4.358 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.441 4.103 -2.507 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.063 2.048 -1.697 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.521 1.919 -1.584 1.00 0.00 H new