USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 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 80:sc= 0.432 USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= -2.68 USER MOD Set 1.3: A 17 LYS NZ :NH3+ -135:sc= 0.641 (180deg=0.0195) USER MOD Set 1.4: A 19 TYR OH : rot 179:sc= 0.697 USER MOD Set 1.5: A 28 HIS : no HD1:sc= -2.54! K(o=-4.9!,f=-12) USER MOD Set 1.6: A 33 HIS : no HD1:sc= -1.47 K(o=-4.9,f=-9.4!) USER MOD Single : A 10 GLN : amide:sc= -0.402 K(o=-0.4,f=-3.1!) USER MOD Single : A 11 HIS : no HE2:sc= -0.644 X(o=-0.64,f=-0.45) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.059) 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 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -6.027 -7.757 -4.877 1.00 0.00 N ATOM 108 CA GLN A 10 -5.322 -6.601 -5.419 1.00 0.00 C ATOM 109 C GLN A 10 -4.050 -6.318 -4.627 1.00 0.00 C ATOM 110 O GLN A 10 -4.094 -5.703 -3.561 1.00 0.00 O ATOM 111 CB GLN A 10 -6.231 -5.370 -5.404 1.00 0.00 C ATOM 112 CG GLN A 10 -7.406 -5.470 -6.363 1.00 0.00 C ATOM 113 CD GLN A 10 -6.991 -5.316 -7.813 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.804 -5.365 -8.139 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.968 -5.130 -8.692 1.00 0.00 N ATOM 0 HA GLN A 10 -5.044 -6.827 -6.449 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.610 -5.221 -4.393 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.640 -4.489 -5.657 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.897 -6.434 -6.230 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.139 -4.702 -6.115 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.938 -5.096 -8.377 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.749 -5.021 -9.682 1.00 0.00 H new ATOM 124 N HIS A 11 -2.917 -6.772 -5.154 1.00 0.00 N ATOM 125 CA HIS A 11 -1.632 -6.567 -4.497 1.00 0.00 C ATOM 126 C HIS A 11 -0.812 -5.507 -5.224 1.00 0.00 C ATOM 127 O HIS A 11 -0.882 -5.384 -6.448 1.00 0.00 O ATOM 128 CB HIS A 11 -0.851 -7.881 -4.437 1.00 0.00 C ATOM 129 CG HIS A 11 -0.872 -8.649 -5.723 1.00 0.00 C ATOM 130 ND1 HIS A 11 -1.277 -9.964 -5.807 1.00 0.00 N ATOM 131 CD2 HIS A 11 -0.537 -8.279 -6.981 1.00 0.00 C ATOM 132 CE1 HIS A 11 -1.189 -10.371 -7.060 1.00 0.00 C ATOM 133 NE2 HIS A 11 -0.742 -9.367 -7.793 1.00 0.00 N ATOM 0 H HIS A 11 -2.863 -7.284 -6.034 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.823 -6.219 -3.482 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.183 -7.667 -4.168 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.265 -8.504 -3.644 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -1.595 -10.534 -5.023 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.176 -7.309 -7.289 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.440 -11.357 -7.424 1.00 0.00 H new ATOM 141 N CYS A 12 -0.035 -4.742 -4.464 1.00 0.00 N ATOM 142 CA CYS A 12 0.798 -3.690 -5.036 1.00 0.00 C ATOM 143 C CYS A 12 1.905 -4.284 -5.901 1.00 0.00 C ATOM 144 O CYS A 12 2.676 -5.130 -5.447 1.00 0.00 O ATOM 145 CB CYS A 12 1.407 -2.833 -3.925 1.00 0.00 C ATOM 146 SG CYS A 12 1.909 -1.166 -4.462 1.00 0.00 S ATOM 0 H CYS A 12 0.035 -4.831 -3.450 1.00 0.00 H new ATOM 0 HA CYS A 12 0.167 -3.062 -5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.684 -2.740 -3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.276 -3.349 -3.518 1.00 0.00 H new ATOM 0 HG CYS A 12 0.865 -0.393 -4.512 1.00 0.00 H new ATOM 151 N ARG A 13 1.978 -3.834 -7.150 1.00 0.00 N ATOM 152 CA ARG A 13 2.991 -4.321 -8.079 1.00 0.00 C ATOM 153 C ARG A 13 4.285 -3.525 -7.939 1.00 0.00 C ATOM 154 O ARG A 13 5.051 -3.393 -8.893 1.00 0.00 O ATOM 155 CB ARG A 13 2.478 -4.232 -9.518 1.00 0.00 C ATOM 156 CG ARG A 13 1.224 -5.052 -9.769 1.00 0.00 C ATOM 157 CD ARG A 13 1.543 -6.533 -9.897 1.00 0.00 C ATOM 158 NE ARG A 13 0.383 -7.308 -10.331 1.00 0.00 N ATOM 159 CZ ARG A 13 0.472 -8.483 -10.944 1.00 0.00 C ATOM 160 NH1 ARG A 13 1.660 -9.017 -11.193 1.00 0.00 N ATOM 161 NH2 ARG A 13 -0.629 -9.128 -11.308 1.00 0.00 N ATOM 0 H ARG A 13 1.348 -3.134 -7.541 1.00 0.00 H new ATOM 0 HA ARG A 13 3.198 -5.364 -7.838 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.274 -3.189 -9.758 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.263 -4.567 -10.196 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.519 -4.900 -8.952 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.736 -4.704 -10.680 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.356 -6.668 -10.610 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.894 -6.912 -8.937 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.546 -6.926 -10.154 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.509 -8.525 -10.914 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.725 -9.919 -11.664 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.545 -8.722 -11.117 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.559 -10.030 -11.779 1.00 0.00 H new ATOM 175 N PHE A 14 4.522 -2.997 -6.743 1.00 0.00 N ATOM 176 CA PHE A 14 5.723 -2.213 -6.478 1.00 0.00 C ATOM 177 C PHE A 14 6.457 -2.741 -5.249 1.00 0.00 C ATOM 178 O PHE A 14 7.677 -2.900 -5.261 1.00 0.00 O ATOM 179 CB PHE A 14 5.361 -0.740 -6.276 1.00 0.00 C ATOM 180 CG PHE A 14 5.299 0.043 -7.557 1.00 0.00 C ATOM 181 CD1 PHE A 14 6.459 0.499 -8.162 1.00 0.00 C ATOM 182 CD2 PHE A 14 4.081 0.322 -8.155 1.00 0.00 C ATOM 183 CE1 PHE A 14 6.404 1.220 -9.340 1.00 0.00 C ATOM 184 CE2 PHE A 14 4.020 1.042 -9.333 1.00 0.00 C ATOM 185 CZ PHE A 14 5.184 1.491 -9.927 1.00 0.00 C ATOM 0 H PHE A 14 3.899 -3.098 -5.942 1.00 0.00 H new ATOM 0 HA PHE A 14 6.384 -2.303 -7.340 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.396 -0.677 -5.774 1.00 0.00 H new ATOM 0 HB3 PHE A 14 6.095 -0.281 -5.614 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.416 0.289 -7.708 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.168 -0.027 -7.695 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.315 1.571 -9.801 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.064 1.253 -9.789 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.140 2.053 -10.848 1.00 0.00 H new ATOM 195 N CYS A 15 5.703 -3.010 -4.187 1.00 0.00 N ATOM 196 CA CYS A 15 6.280 -3.519 -2.949 1.00 0.00 C ATOM 197 C CYS A 15 5.643 -4.849 -2.559 1.00 0.00 C ATOM 198 O CYS A 15 5.927 -5.398 -1.494 1.00 0.00 O ATOM 199 CB CYS A 15 6.095 -2.502 -1.820 1.00 0.00 C ATOM 200 SG CYS A 15 4.358 -2.062 -1.493 1.00 0.00 S ATOM 0 H CYS A 15 4.691 -2.884 -4.160 1.00 0.00 H new ATOM 0 HA CYS A 15 7.345 -3.681 -3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.535 -2.904 -0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.648 -1.596 -2.068 1.00 0.00 H new ATOM 0 HG CYS A 15 3.750 -1.829 -2.618 1.00 0.00 H new ATOM 205 N LYS A 16 4.781 -5.364 -3.430 1.00 0.00 N ATOM 206 CA LYS A 16 4.105 -6.631 -3.179 1.00 0.00 C ATOM 207 C LYS A 16 3.288 -6.567 -1.892 1.00 0.00 C ATOM 208 O LYS A 16 3.450 -7.399 -1.000 1.00 0.00 O ATOM 209 CB LYS A 16 5.124 -7.769 -3.092 1.00 0.00 C ATOM 210 CG LYS A 16 5.726 -8.150 -4.434 1.00 0.00 C ATOM 211 CD LYS A 16 4.746 -8.946 -5.279 1.00 0.00 C ATOM 212 CE LYS A 16 5.428 -9.561 -6.492 1.00 0.00 C ATOM 213 NZ LYS A 16 5.708 -8.546 -7.545 1.00 0.00 N ATOM 0 H LYS A 16 4.534 -4.923 -4.316 1.00 0.00 H new ATOM 0 HA LYS A 16 3.427 -6.822 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.925 -7.477 -2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.642 -8.645 -2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.021 -7.248 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.631 -8.737 -4.275 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.298 -9.734 -4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.935 -8.296 -5.607 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.362 -10.032 -6.184 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.796 -10.347 -6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.173 -9.005 -8.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.815 -8.115 -7.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.332 -7.809 -7.159 1.00 0.00 H new ATOM 227 N LYS A 17 2.410 -5.574 -1.803 1.00 0.00 N ATOM 228 CA LYS A 17 1.565 -5.402 -0.627 1.00 0.00 C ATOM 229 C LYS A 17 0.258 -6.175 -0.778 1.00 0.00 C ATOM 230 O LYS A 17 -0.046 -6.697 -1.851 1.00 0.00 O ATOM 231 CB LYS A 17 1.269 -3.918 -0.399 1.00 0.00 C ATOM 232 CG LYS A 17 2.281 -3.227 0.499 1.00 0.00 C ATOM 233 CD LYS A 17 1.969 -3.456 1.969 1.00 0.00 C ATOM 234 CE LYS A 17 2.777 -2.526 2.861 1.00 0.00 C ATOM 235 NZ LYS A 17 2.049 -1.257 3.142 1.00 0.00 N ATOM 0 H LYS A 17 2.265 -4.875 -2.532 1.00 0.00 H new ATOM 0 HA LYS A 17 2.102 -5.796 0.236 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.243 -3.409 -1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.277 -3.817 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.281 -3.599 0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.285 -2.157 0.289 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.905 -3.298 2.145 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.185 -4.492 2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.004 -3.030 3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.730 -2.300 2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.699 -0.452 3.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.257 -1.156 2.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.682 -1.275 4.115 1.00 0.00 H new ATOM 249 N LYS A 18 -0.512 -6.242 0.303 1.00 0.00 N ATOM 250 CA LYS A 18 -1.788 -6.948 0.291 1.00 0.00 C ATOM 251 C LYS A 18 -2.935 -6.005 0.639 1.00 0.00 C ATOM 252 O LYS A 18 -2.952 -5.404 1.714 1.00 0.00 O ATOM 253 CB LYS A 18 -1.756 -8.117 1.278 1.00 0.00 C ATOM 254 CG LYS A 18 -2.678 -9.262 0.894 1.00 0.00 C ATOM 255 CD LYS A 18 -2.656 -10.368 1.935 1.00 0.00 C ATOM 256 CE LYS A 18 -3.595 -11.505 1.561 1.00 0.00 C ATOM 257 NZ LYS A 18 -5.024 -11.100 1.663 1.00 0.00 N ATOM 0 H LYS A 18 -0.275 -5.816 1.199 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.952 -7.334 -0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.735 -8.492 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.034 -7.754 2.268 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.696 -8.888 0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.376 -9.665 -0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.641 -10.752 2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.943 -9.962 2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.382 -11.832 0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.412 -12.358 2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.631 -11.934 1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.201 -10.685 2.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.239 -10.397 0.927 1.00 0.00 H new ATOM 271 N TYR A 19 -3.890 -5.880 -0.275 1.00 0.00 N ATOM 272 CA TYR A 19 -5.041 -5.009 -0.063 1.00 0.00 C ATOM 273 C TYR A 19 -6.329 -5.687 -0.521 1.00 0.00 C ATOM 274 O TYR A 19 -6.342 -6.414 -1.515 1.00 0.00 O ATOM 275 CB TYR A 19 -4.852 -3.689 -0.813 1.00 0.00 C ATOM 276 CG TYR A 19 -3.977 -2.697 -0.081 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.485 -1.927 0.957 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.642 -2.529 -0.429 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.689 -1.018 1.629 1.00 0.00 C ATOM 280 CE2 TYR A 19 -1.839 -1.624 0.238 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.367 -0.871 1.266 1.00 0.00 C ATOM 282 OH TYR A 19 -1.570 0.032 1.931 1.00 0.00 O ATOM 0 H TYR A 19 -3.891 -6.370 -1.170 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.119 -4.805 1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.414 -3.895 -1.790 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.829 -3.238 -0.990 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.520 -2.040 1.244 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.225 -3.116 -1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.100 -0.427 2.434 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.803 -1.507 -0.044 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.662 -0.000 1.563 1.00 0.00 H new ATOM 292 N SER A 20 -7.410 -5.443 0.212 1.00 0.00 N ATOM 293 CA SER A 20 -8.704 -6.032 -0.116 1.00 0.00 C ATOM 294 C SER A 20 -9.420 -5.210 -1.183 1.00 0.00 C ATOM 295 O SER A 20 -9.722 -5.709 -2.267 1.00 0.00 O ATOM 296 CB SER A 20 -9.575 -6.130 1.138 1.00 0.00 C ATOM 297 OG SER A 20 -9.251 -7.283 1.895 1.00 0.00 O ATOM 0 H SER A 20 -7.416 -4.842 1.036 1.00 0.00 H new ATOM 0 HA SER A 20 -8.531 -7.034 -0.509 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.438 -5.239 1.750 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.627 -6.162 0.853 1.00 0.00 H new ATOM 0 HG SER A 20 -9.820 -7.322 2.692 1.00 0.00 H new ATOM 303 N ASP A 21 -9.688 -3.948 -0.868 1.00 0.00 N ATOM 304 CA ASP A 21 -10.368 -3.055 -1.800 1.00 0.00 C ATOM 305 C ASP A 21 -9.360 -2.288 -2.650 1.00 0.00 C ATOM 306 O ASP A 21 -8.573 -1.495 -2.134 1.00 0.00 O ATOM 307 CB ASP A 21 -11.263 -2.075 -1.040 1.00 0.00 C ATOM 308 CG ASP A 21 -12.655 -2.626 -0.804 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.768 -3.709 -0.192 1.00 0.00 O ATOM 310 OD2 ASP A 21 -13.632 -1.976 -1.232 1.00 0.00 O ATOM 0 H ASP A 21 -9.445 -3.520 0.025 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.987 -3.662 -2.461 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.803 -1.836 -0.081 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.335 -1.143 -1.601 1.00 0.00 H new ATOM 315 N VAL A 22 -9.390 -2.530 -3.957 1.00 0.00 N ATOM 316 CA VAL A 22 -8.480 -1.862 -4.880 1.00 0.00 C ATOM 317 C VAL A 22 -8.356 -0.379 -4.552 1.00 0.00 C ATOM 318 O VAL A 22 -7.253 0.163 -4.482 1.00 0.00 O ATOM 319 CB VAL A 22 -8.947 -2.017 -6.339 1.00 0.00 C ATOM 320 CG1 VAL A 22 -10.118 -1.091 -6.627 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.796 -1.749 -7.298 1.00 0.00 C ATOM 0 H VAL A 22 -10.035 -3.184 -4.400 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.507 -2.339 -4.766 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.282 -3.043 -6.487 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.434 -1.215 -7.663 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.947 -1.336 -5.963 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.814 -0.057 -6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.144 -1.863 -8.325 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.428 -0.734 -7.150 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.991 -2.458 -7.107 1.00 0.00 H new ATOM 331 N LYS A 23 -9.496 0.274 -4.352 1.00 0.00 N ATOM 332 CA LYS A 23 -9.517 1.696 -4.029 1.00 0.00 C ATOM 333 C LYS A 23 -8.402 2.049 -3.050 1.00 0.00 C ATOM 334 O LYS A 23 -7.802 3.119 -3.138 1.00 0.00 O ATOM 335 CB LYS A 23 -10.873 2.085 -3.436 1.00 0.00 C ATOM 336 CG LYS A 23 -12.029 1.936 -4.410 1.00 0.00 C ATOM 337 CD LYS A 23 -12.228 3.195 -5.237 1.00 0.00 C ATOM 338 CE LYS A 23 -13.297 3.000 -6.301 1.00 0.00 C ATOM 339 NZ LYS A 23 -13.574 4.259 -7.046 1.00 0.00 N ATOM 0 H LYS A 23 -10.418 -0.159 -4.408 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.356 2.255 -4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.067 1.468 -2.558 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.828 3.119 -3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.841 1.091 -5.072 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.943 1.713 -3.860 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.510 4.020 -4.583 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.287 3.472 -5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.977 2.227 -7.000 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.215 2.646 -5.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.308 4.084 -7.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.904 4.989 -6.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.704 4.584 -7.514 1.00 0.00 H new ATOM 353 N ASN A 24 -8.129 1.141 -2.119 1.00 0.00 N ATOM 354 CA ASN A 24 -7.085 1.356 -1.124 1.00 0.00 C ATOM 355 C ASN A 24 -5.701 1.228 -1.752 1.00 0.00 C ATOM 356 O ASN A 24 -4.774 1.957 -1.393 1.00 0.00 O ATOM 357 CB ASN A 24 -7.231 0.355 0.024 1.00 0.00 C ATOM 358 CG ASN A 24 -8.129 0.872 1.131 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.344 0.672 1.105 1.00 0.00 O ATOM 360 ND2 ASN A 24 -7.534 1.541 2.112 1.00 0.00 N ATOM 0 H ASN A 24 -8.616 0.249 -2.033 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.195 2.367 -0.731 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.637 -0.580 -0.362 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.246 0.130 0.434 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.087 1.913 2.884 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.524 1.683 2.093 1.00 0.00 H new ATOM 367 N LEU A 25 -5.566 0.298 -2.691 1.00 0.00 N ATOM 368 CA LEU A 25 -4.295 0.074 -3.370 1.00 0.00 C ATOM 369 C LEU A 25 -3.797 1.357 -4.029 1.00 0.00 C ATOM 370 O LEU A 25 -2.705 1.838 -3.726 1.00 0.00 O ATOM 371 CB LEU A 25 -4.443 -1.028 -4.420 1.00 0.00 C ATOM 372 CG LEU A 25 -3.310 -1.139 -5.441 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.999 -1.482 -4.749 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.645 -2.180 -6.499 1.00 0.00 C ATOM 0 H LEU A 25 -6.322 -0.313 -3.000 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.563 -0.238 -2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.535 -1.984 -3.904 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.376 -0.866 -4.959 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.195 -0.174 -5.934 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.204 -1.557 -5.491 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.752 -0.701 -4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.100 -2.435 -4.229 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.827 -2.245 -7.217 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.788 -3.150 -6.023 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.560 -1.892 -7.016 1.00 0.00 H new ATOM 386 N ILE A 26 -4.605 1.905 -4.930 1.00 0.00 N ATOM 387 CA ILE A 26 -4.248 3.133 -5.629 1.00 0.00 C ATOM 388 C ILE A 26 -3.749 4.195 -4.655 1.00 0.00 C ATOM 389 O ILE A 26 -2.754 4.873 -4.914 1.00 0.00 O ATOM 390 CB ILE A 26 -5.442 3.699 -6.420 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.878 2.710 -7.504 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.081 5.042 -7.037 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.947 1.743 -7.044 1.00 0.00 C ATOM 0 H ILE A 26 -5.511 1.518 -5.193 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.449 2.878 -6.326 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.275 3.849 -5.733 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.249 3.267 -8.365 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.009 2.145 -7.840 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.935 5.429 -7.593 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.813 5.745 -6.248 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.235 4.916 -7.713 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.207 1.072 -7.863 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.573 1.160 -6.202 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.832 2.299 -6.735 1.00 0.00 H new ATOM 405 N LYS A 27 -4.446 4.334 -3.532 1.00 0.00 N ATOM 406 CA LYS A 27 -4.073 5.311 -2.516 1.00 0.00 C ATOM 407 C LYS A 27 -2.755 4.929 -1.852 1.00 0.00 C ATOM 408 O LYS A 27 -1.875 5.770 -1.666 1.00 0.00 O ATOM 409 CB LYS A 27 -5.175 5.424 -1.460 1.00 0.00 C ATOM 410 CG LYS A 27 -4.957 6.557 -0.472 1.00 0.00 C ATOM 411 CD LYS A 27 -6.241 6.915 0.257 1.00 0.00 C ATOM 412 CE LYS A 27 -5.973 7.844 1.432 1.00 0.00 C ATOM 413 NZ LYS A 27 -5.516 9.188 0.983 1.00 0.00 N ATOM 0 H LYS A 27 -5.273 3.782 -3.303 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.946 6.277 -3.005 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.133 5.569 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.240 4.484 -0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.195 6.268 0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.580 7.433 -0.999 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.933 7.393 -0.436 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.724 6.005 0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.881 7.949 2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.217 7.401 2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.344 9.791 1.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.636 9.091 0.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.248 9.622 0.385 1.00 0.00 H new ATOM 427 N HIS A 28 -2.623 3.654 -1.497 1.00 0.00 N ATOM 428 CA HIS A 28 -1.410 3.161 -0.855 1.00 0.00 C ATOM 429 C HIS A 28 -0.168 3.627 -1.609 1.00 0.00 C ATOM 430 O HIS A 28 0.718 4.259 -1.033 1.00 0.00 O ATOM 431 CB HIS A 28 -1.432 1.634 -0.780 1.00 0.00 C ATOM 432 CG HIS A 28 -0.069 1.014 -0.781 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.589 0.642 0.373 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.760 0.699 -1.803 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.765 0.127 0.059 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.893 0.150 -1.255 1.00 0.00 N ATOM 0 H HIS A 28 -3.341 2.944 -1.643 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.373 3.567 0.156 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.959 1.331 0.124 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.999 1.245 -1.626 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.566 0.851 -2.855 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.497 -0.249 0.758 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.702 -0.185 -1.778 1.00 0.00 H new ATOM 444 N ILE A 29 -0.111 3.310 -2.898 1.00 0.00 N ATOM 445 CA ILE A 29 1.022 3.696 -3.729 1.00 0.00 C ATOM 446 C ILE A 29 1.504 5.101 -3.383 1.00 0.00 C ATOM 447 O ILE A 29 2.606 5.280 -2.865 1.00 0.00 O ATOM 448 CB ILE A 29 0.666 3.642 -5.227 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.475 2.191 -5.675 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.748 4.320 -6.053 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.381 2.050 -6.914 1.00 0.00 C ATOM 0 H ILE A 29 -0.836 2.787 -3.389 1.00 0.00 H new ATOM 0 HA ILE A 29 1.819 2.981 -3.527 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.271 4.177 -5.383 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.452 1.746 -5.865 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.020 1.625 -4.862 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.482 4.274 -7.109 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.840 5.362 -5.747 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.699 3.811 -5.896 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.474 0.996 -7.174 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.370 2.465 -6.722 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.084 2.588 -7.740 1.00 0.00 H new ATOM 463 N ARG A 30 0.669 6.094 -3.672 1.00 0.00 N ATOM 464 CA ARG A 30 1.010 7.484 -3.391 1.00 0.00 C ATOM 465 C ARG A 30 1.162 7.714 -1.891 1.00 0.00 C ATOM 466 O ARG A 30 1.673 8.747 -1.460 1.00 0.00 O ATOM 467 CB ARG A 30 -0.063 8.418 -3.955 1.00 0.00 C ATOM 468 CG ARG A 30 -0.175 8.373 -5.470 1.00 0.00 C ATOM 469 CD ARG A 30 -1.486 8.976 -5.950 1.00 0.00 C ATOM 470 NE ARG A 30 -1.757 8.655 -7.349 1.00 0.00 N ATOM 471 CZ ARG A 30 -1.079 9.175 -8.366 1.00 0.00 C ATOM 472 NH1 ARG A 30 -0.096 10.036 -8.141 1.00 0.00 N ATOM 473 NH2 ARG A 30 -1.384 8.834 -9.611 1.00 0.00 N ATOM 0 H ARG A 30 -0.247 5.962 -4.100 1.00 0.00 H new ATOM 0 HA ARG A 30 1.963 7.703 -3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.027 8.154 -3.520 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.158 9.440 -3.646 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.660 8.915 -5.914 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.102 7.340 -5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.303 8.608 -5.329 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.454 10.058 -5.826 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.507 7.996 -7.556 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.141 10.301 -7.185 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.423 10.434 -8.924 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.140 8.172 -9.788 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.863 9.234 -10.391 1.00 0.00 H new ATOM 487 N ASP A 31 0.715 6.744 -1.101 1.00 0.00 N ATOM 488 CA ASP A 31 0.802 6.840 0.352 1.00 0.00 C ATOM 489 C ASP A 31 2.224 6.564 0.830 1.00 0.00 C ATOM 490 O ASP A 31 2.765 7.299 1.655 1.00 0.00 O ATOM 491 CB ASP A 31 -0.170 5.858 1.008 1.00 0.00 C ATOM 492 CG ASP A 31 -0.549 6.273 2.416 1.00 0.00 C ATOM 493 OD1 ASP A 31 0.362 6.608 3.202 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.757 6.262 2.733 1.00 0.00 O ATOM 0 H ASP A 31 0.289 5.882 -1.442 1.00 0.00 H new ATOM 0 HA ASP A 31 0.531 7.855 0.642 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.071 5.782 0.400 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.282 4.866 1.034 1.00 0.00 H new ATOM 499 N MET A 32 2.822 5.499 0.308 1.00 0.00 N ATOM 500 CA MET A 32 4.181 5.126 0.682 1.00 0.00 C ATOM 501 C MET A 32 5.162 5.448 -0.441 1.00 0.00 C ATOM 502 O MET A 32 6.206 6.059 -0.211 1.00 0.00 O ATOM 503 CB MET A 32 4.249 3.636 1.023 1.00 0.00 C ATOM 504 CG MET A 32 3.504 3.269 2.296 1.00 0.00 C ATOM 505 SD MET A 32 3.895 1.607 2.875 1.00 0.00 S ATOM 506 CE MET A 32 5.194 1.958 4.058 1.00 0.00 C ATOM 0 H MET A 32 2.387 4.879 -0.375 1.00 0.00 H new ATOM 0 HA MET A 32 4.461 5.705 1.562 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.837 3.063 0.193 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.294 3.343 1.126 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.750 3.989 3.077 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.431 3.345 2.119 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.542 1.026 4.504 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.024 2.450 3.551 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.807 2.612 4.840 1.00 0.00 H new ATOM 516 N HIS A 33 4.820 5.032 -1.656 1.00 0.00 N ATOM 517 CA HIS A 33 5.671 5.277 -2.815 1.00 0.00 C ATOM 518 C HIS A 33 5.732 6.766 -3.140 1.00 0.00 C ATOM 519 O HIS A 33 6.802 7.375 -3.112 1.00 0.00 O ATOM 520 CB HIS A 33 5.155 4.500 -4.027 1.00 0.00 C ATOM 521 CG HIS A 33 4.983 3.034 -3.769 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.772 2.327 -2.886 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.104 2.142 -4.283 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.387 1.064 -2.870 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.376 0.925 -3.708 1.00 0.00 N ATOM 0 H HIS A 33 3.960 4.524 -1.864 1.00 0.00 H new ATOM 0 HA HIS A 33 6.677 4.934 -2.574 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.199 4.921 -4.338 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.848 4.636 -4.857 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.333 2.349 -5.010 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.825 0.278 -2.273 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.878 0.055 -3.897 1.00 0.00 H new ATOM 533 N ASP A 34 4.578 7.347 -3.449 1.00 0.00 N ATOM 534 CA ASP A 34 4.499 8.765 -3.778 1.00 0.00 C ATOM 535 C ASP A 34 5.375 9.092 -4.984 1.00 0.00 C ATOM 536 O ASP A 34 6.227 9.980 -4.942 1.00 0.00 O ATOM 537 CB ASP A 34 4.924 9.614 -2.579 1.00 0.00 C ATOM 538 CG ASP A 34 4.593 11.082 -2.762 1.00 0.00 C ATOM 539 OD1 ASP A 34 3.736 11.395 -3.614 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.193 11.918 -2.054 1.00 0.00 O ATOM 0 H ASP A 34 3.684 6.857 -3.478 1.00 0.00 H new ATOM 0 HA ASP A 34 3.464 8.997 -4.029 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.430 9.242 -1.681 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.997 9.503 -2.421 1.00 0.00 H new