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 0:sc= -1.22 USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= -2.48 USER MOD Set 1.3: A 19 TYR OH : rot -9:sc= -1.37 USER MOD Set 1.4: A 28 HIS : no HD1:sc= -1.12 K(o=-11,f=-17) USER MOD Set 1.5: A 32 MET CE :methyl -174:sc= -4.36! (180deg=-4.58!) USER MOD Set 1.6: A 33 HIS : no HE2:sc= -0.804 K(o=-11,f=-18) USER MOD Single : A 10 GLN : amide:sc= -0.075 K(o=-0.075,f=-2.1!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0363 K(o=-0.036,f=-0.95) USER MOD Single : A 16 LYS NZ :NH3+ 138:sc= -0.112 (180deg=-0.978) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 149:sc= -0.317 (180deg=-1.52!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0341 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=-0.25) USER MOD Single : A 27 LYS NZ :NH3+ 153:sc= -0.0822 (180deg=-0.948) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -6.217 -7.804 -6.251 1.00 0.00 N ATOM 108 CA GLN A 10 -5.413 -6.600 -6.428 1.00 0.00 C ATOM 109 C GLN A 10 -4.129 -6.679 -5.609 1.00 0.00 C ATOM 110 O GLN A 10 -4.153 -6.560 -4.384 1.00 0.00 O ATOM 111 CB GLN A 10 -6.215 -5.362 -6.024 1.00 0.00 C ATOM 112 CG GLN A 10 -7.108 -4.827 -7.131 1.00 0.00 C ATOM 113 CD GLN A 10 -8.398 -5.612 -7.271 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.775 -6.372 -6.379 1.00 0.00 O ATOM 115 NE2 GLN A 10 -9.083 -5.430 -8.394 1.00 0.00 N ATOM 0 HA GLN A 10 -5.146 -6.523 -7.482 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.830 -5.605 -5.158 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.525 -4.577 -5.715 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.343 -3.782 -6.930 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.565 -4.855 -8.076 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.733 -4.790 -9.107 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.959 -5.930 -8.544 1.00 0.00 H new ATOM 124 N HIS A 11 -3.007 -6.880 -6.294 1.00 0.00 N ATOM 125 CA HIS A 11 -1.712 -6.974 -5.630 1.00 0.00 C ATOM 126 C HIS A 11 -0.841 -5.766 -5.964 1.00 0.00 C ATOM 127 O HIS A 11 -0.805 -5.311 -7.108 1.00 0.00 O ATOM 128 CB HIS A 11 -0.997 -8.262 -6.040 1.00 0.00 C ATOM 129 CG HIS A 11 -0.411 -8.209 -7.417 1.00 0.00 C ATOM 130 ND1 HIS A 11 -1.173 -8.041 -8.554 1.00 0.00 N ATOM 131 CD2 HIS A 11 0.872 -8.302 -7.837 1.00 0.00 C ATOM 132 CE1 HIS A 11 -0.384 -8.034 -9.613 1.00 0.00 C ATOM 133 NE2 HIS A 11 0.862 -8.191 -9.206 1.00 0.00 N ATOM 0 H HIS A 11 -2.969 -6.981 -7.308 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.884 -6.990 -4.554 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.202 -8.471 -5.324 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.701 -9.092 -5.985 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.742 -8.438 -7.212 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.704 -7.919 -10.638 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.683 -8.224 -9.810 1.00 0.00 H new ATOM 141 N CYS A 12 -0.141 -5.251 -4.959 1.00 0.00 N ATOM 142 CA CYS A 12 0.728 -4.096 -5.145 1.00 0.00 C ATOM 143 C CYS A 12 1.939 -4.459 -6.000 1.00 0.00 C ATOM 144 O CYS A 12 2.693 -5.375 -5.670 1.00 0.00 O ATOM 145 CB CYS A 12 1.190 -3.556 -3.790 1.00 0.00 C ATOM 146 SG CYS A 12 1.513 -1.763 -3.775 1.00 0.00 S ATOM 0 H CYS A 12 -0.159 -5.616 -4.007 1.00 0.00 H new ATOM 0 HA CYS A 12 0.159 -3.323 -5.662 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.431 -3.784 -3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.098 -4.080 -3.492 1.00 0.00 H new ATOM 0 HG CYS A 12 1.283 -1.271 -4.956 1.00 0.00 H new ATOM 151 N ARG A 13 2.119 -3.734 -7.099 1.00 0.00 N ATOM 152 CA ARG A 13 3.237 -3.979 -8.002 1.00 0.00 C ATOM 153 C ARG A 13 4.487 -3.242 -7.533 1.00 0.00 C ATOM 154 O ARG A 13 5.315 -2.823 -8.343 1.00 0.00 O ATOM 155 CB ARG A 13 2.877 -3.543 -9.424 1.00 0.00 C ATOM 156 CG ARG A 13 3.607 -4.324 -10.504 1.00 0.00 C ATOM 157 CD ARG A 13 2.991 -4.089 -11.874 1.00 0.00 C ATOM 158 NE ARG A 13 1.605 -4.545 -11.936 1.00 0.00 N ATOM 159 CZ ARG A 13 0.994 -4.890 -13.065 1.00 0.00 C ATOM 160 NH1 ARG A 13 1.644 -4.831 -14.219 1.00 0.00 N ATOM 161 NH2 ARG A 13 -0.269 -5.295 -13.040 1.00 0.00 N ATOM 0 H ARG A 13 1.505 -2.972 -7.386 1.00 0.00 H new ATOM 0 HA ARG A 13 3.445 -5.049 -7.999 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.803 -3.657 -9.569 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.104 -2.483 -9.538 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.657 -4.030 -10.521 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.577 -5.388 -10.268 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.034 -3.027 -12.114 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.578 -4.610 -12.630 1.00 0.00 H new ATOM 0 HE ARG A 13 1.077 -4.602 -11.065 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.615 -4.520 -14.242 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.173 -5.096 -15.084 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.772 -5.342 -12.154 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.737 -5.560 -13.907 1.00 0.00 H new ATOM 175 N PHE A 14 4.617 -3.085 -6.220 1.00 0.00 N ATOM 176 CA PHE A 14 5.766 -2.396 -5.642 1.00 0.00 C ATOM 177 C PHE A 14 6.328 -3.177 -4.457 1.00 0.00 C ATOM 178 O PHE A 14 7.538 -3.383 -4.353 1.00 0.00 O ATOM 179 CB PHE A 14 5.371 -0.987 -5.197 1.00 0.00 C ATOM 180 CG PHE A 14 4.910 -0.109 -6.326 1.00 0.00 C ATOM 181 CD1 PHE A 14 3.600 -0.166 -6.775 1.00 0.00 C ATOM 182 CD2 PHE A 14 5.787 0.772 -6.939 1.00 0.00 C ATOM 183 CE1 PHE A 14 3.173 0.641 -7.813 1.00 0.00 C ATOM 184 CE2 PHE A 14 5.365 1.581 -7.977 1.00 0.00 C ATOM 185 CZ PHE A 14 4.057 1.514 -8.415 1.00 0.00 C ATOM 0 H PHE A 14 3.941 -3.425 -5.536 1.00 0.00 H new ATOM 0 HA PHE A 14 6.539 -2.325 -6.407 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.576 -1.058 -4.455 1.00 0.00 H new ATOM 0 HB3 PHE A 14 6.223 -0.517 -4.707 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.905 -0.849 -6.309 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.812 0.827 -6.602 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.149 0.589 -8.153 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.057 2.265 -8.445 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.726 2.144 -9.228 1.00 0.00 H new ATOM 195 N CYS A 15 5.442 -3.608 -3.566 1.00 0.00 N ATOM 196 CA CYS A 15 5.848 -4.364 -2.388 1.00 0.00 C ATOM 197 C CYS A 15 5.177 -5.735 -2.364 1.00 0.00 C ATOM 198 O CYS A 15 5.210 -6.437 -1.353 1.00 0.00 O ATOM 199 CB CYS A 15 5.498 -3.591 -1.114 1.00 0.00 C ATOM 200 SG CYS A 15 3.726 -3.207 -0.940 1.00 0.00 S ATOM 0 H CYS A 15 4.437 -3.446 -3.638 1.00 0.00 H new ATOM 0 HA CYS A 15 6.928 -4.507 -2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.819 -4.172 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.064 -2.659 -1.100 1.00 0.00 H new ATOM 0 HG CYS A 15 3.271 -2.738 -2.064 1.00 0.00 H new ATOM 205 N LYS A 16 4.570 -6.110 -3.484 1.00 0.00 N ATOM 206 CA LYS A 16 3.893 -7.396 -3.595 1.00 0.00 C ATOM 207 C LYS A 16 2.973 -7.631 -2.400 1.00 0.00 C ATOM 208 O LYS A 16 2.958 -8.717 -1.820 1.00 0.00 O ATOM 209 CB LYS A 16 4.917 -8.529 -3.693 1.00 0.00 C ATOM 210 CG LYS A 16 5.550 -8.659 -5.068 1.00 0.00 C ATOM 211 CD LYS A 16 4.662 -9.446 -6.018 1.00 0.00 C ATOM 212 CE LYS A 16 4.964 -10.936 -5.956 1.00 0.00 C ATOM 213 NZ LYS A 16 4.171 -11.620 -4.898 1.00 0.00 N ATOM 0 H LYS A 16 4.533 -5.540 -4.329 1.00 0.00 H new ATOM 0 HA LYS A 16 3.288 -7.382 -4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.702 -8.363 -2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.431 -9.470 -3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.736 -7.667 -5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.517 -9.153 -4.979 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.615 -9.275 -5.766 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.808 -9.086 -7.036 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.748 -11.391 -6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.027 -11.083 -5.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.819 -12.529 -5.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.773 -11.789 -4.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.366 -11.021 -4.626 1.00 0.00 H new ATOM 227 N LYS A 17 2.207 -6.608 -2.039 1.00 0.00 N ATOM 228 CA LYS A 17 1.282 -6.703 -0.916 1.00 0.00 C ATOM 229 C LYS A 17 -0.137 -6.980 -1.402 1.00 0.00 C ATOM 230 O LYS A 17 -0.413 -6.937 -2.601 1.00 0.00 O ATOM 231 CB LYS A 17 1.309 -5.411 -0.096 1.00 0.00 C ATOM 232 CG LYS A 17 2.358 -5.410 1.003 1.00 0.00 C ATOM 233 CD LYS A 17 2.136 -4.271 1.984 1.00 0.00 C ATOM 234 CE LYS A 17 1.076 -4.622 3.016 1.00 0.00 C ATOM 235 NZ LYS A 17 0.613 -3.422 3.767 1.00 0.00 N ATOM 0 H LYS A 17 2.208 -5.702 -2.508 1.00 0.00 H new ATOM 0 HA LYS A 17 1.599 -7.533 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.494 -4.570 -0.764 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.327 -5.253 0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.330 -6.361 1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.350 -5.322 0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.073 -4.037 2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.834 -3.376 1.441 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.226 -5.089 2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.479 -5.355 3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.109 -3.704 4.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.419 -2.990 4.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.205 -2.733 3.103 1.00 0.00 H new ATOM 249 N LYS A 18 -1.034 -7.262 -0.463 1.00 0.00 N ATOM 250 CA LYS A 18 -2.426 -7.543 -0.794 1.00 0.00 C ATOM 251 C LYS A 18 -3.356 -6.522 -0.148 1.00 0.00 C ATOM 252 O LYS A 18 -3.101 -6.050 0.961 1.00 0.00 O ATOM 253 CB LYS A 18 -2.805 -8.954 -0.339 1.00 0.00 C ATOM 254 CG LYS A 18 -2.347 -10.045 -1.292 1.00 0.00 C ATOM 255 CD LYS A 18 -2.363 -11.410 -0.626 1.00 0.00 C ATOM 256 CE LYS A 18 -1.055 -11.692 0.098 1.00 0.00 C ATOM 257 NZ LYS A 18 -1.055 -11.137 1.480 1.00 0.00 N ATOM 0 H LYS A 18 -0.822 -7.302 0.534 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.537 -7.475 -1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.373 -9.138 0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.888 -9.012 -0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.995 -10.059 -2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.340 -9.823 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.190 -11.461 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.538 -12.180 -1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.887 -12.768 0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.228 -11.262 -0.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.467 -11.735 2.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.670 -10.171 1.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.028 -11.117 1.846 1.00 0.00 H new ATOM 271 N TYR A 19 -4.435 -6.186 -0.846 1.00 0.00 N ATOM 272 CA TYR A 19 -5.402 -5.219 -0.340 1.00 0.00 C ATOM 273 C TYR A 19 -6.830 -5.692 -0.598 1.00 0.00 C ATOM 274 O TYR A 19 -7.083 -6.463 -1.523 1.00 0.00 O ATOM 275 CB TYR A 19 -5.180 -3.854 -0.992 1.00 0.00 C ATOM 276 CG TYR A 19 -4.206 -2.975 -0.240 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.834 -3.145 -0.383 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.657 -1.975 0.612 1.00 0.00 C ATOM 279 CE1 TYR A 19 -1.940 -2.345 0.303 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.771 -1.169 1.300 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.414 -1.358 1.143 1.00 0.00 C ATOM 282 OH TYR A 19 -1.527 -0.559 1.826 1.00 0.00 O ATOM 0 H TYR A 19 -4.662 -6.569 -1.764 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.257 -5.127 0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.814 -4.001 -2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.137 -3.338 -1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.460 -3.915 -1.041 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.719 -1.825 0.739 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.877 -2.491 0.182 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.139 -0.395 1.957 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.619 -0.912 1.719 1.00 0.00 H new ATOM 292 N SER A 20 -7.760 -5.223 0.228 1.00 0.00 N ATOM 293 CA SER A 20 -9.162 -5.599 0.093 1.00 0.00 C ATOM 294 C SER A 20 -9.716 -5.154 -1.257 1.00 0.00 C ATOM 295 O SER A 20 -10.204 -5.971 -2.039 1.00 0.00 O ATOM 296 CB SER A 20 -9.988 -4.982 1.224 1.00 0.00 C ATOM 297 OG SER A 20 -9.754 -3.588 1.325 1.00 0.00 O ATOM 0 H SER A 20 -7.568 -4.582 0.998 1.00 0.00 H new ATOM 0 HA SER A 20 -9.229 -6.685 0.154 1.00 0.00 H new ATOM 0 HB2 SER A 20 -11.048 -5.164 1.045 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.736 -5.465 2.168 1.00 0.00 H new ATOM 0 HG SER A 20 -10.295 -3.217 2.054 1.00 0.00 H new ATOM 303 N ASP A 21 -9.636 -3.856 -1.524 1.00 0.00 N ATOM 304 CA ASP A 21 -10.128 -3.301 -2.780 1.00 0.00 C ATOM 305 C ASP A 21 -9.044 -2.483 -3.474 1.00 0.00 C ATOM 306 O ASP A 21 -8.057 -2.087 -2.854 1.00 0.00 O ATOM 307 CB ASP A 21 -11.361 -2.431 -2.529 1.00 0.00 C ATOM 308 CG ASP A 21 -12.592 -3.251 -2.201 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.453 -4.274 -1.498 1.00 0.00 O ATOM 310 OD2 ASP A 21 -13.695 -2.871 -2.647 1.00 0.00 O ATOM 0 H ASP A 21 -9.235 -3.167 -0.887 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.405 -4.130 -3.432 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.156 -1.744 -1.708 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.558 -1.822 -3.412 1.00 0.00 H new ATOM 315 N VAL A 22 -9.235 -2.232 -4.765 1.00 0.00 N ATOM 316 CA VAL A 22 -8.274 -1.461 -5.544 1.00 0.00 C ATOM 317 C VAL A 22 -8.166 -0.031 -5.025 1.00 0.00 C ATOM 318 O VAL A 22 -7.073 0.526 -4.929 1.00 0.00 O ATOM 319 CB VAL A 22 -8.658 -1.426 -7.035 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.757 -0.403 -7.280 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.439 -1.127 -7.893 1.00 0.00 C ATOM 0 H VAL A 22 -10.047 -2.552 -5.294 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.310 -1.958 -5.436 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.039 -2.408 -7.317 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.015 -0.393 -8.339 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.638 -0.668 -6.695 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.407 0.585 -6.982 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.730 -1.106 -8.943 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.025 -0.159 -7.612 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.687 -1.901 -7.740 1.00 0.00 H new ATOM 331 N LYS A 23 -9.309 0.558 -4.691 1.00 0.00 N ATOM 332 CA LYS A 23 -9.346 1.923 -4.179 1.00 0.00 C ATOM 333 C LYS A 23 -8.317 2.115 -3.069 1.00 0.00 C ATOM 334 O LYS A 23 -7.590 3.107 -3.050 1.00 0.00 O ATOM 335 CB LYS A 23 -10.745 2.256 -3.656 1.00 0.00 C ATOM 336 CG LYS A 23 -11.841 2.075 -4.692 1.00 0.00 C ATOM 337 CD LYS A 23 -13.199 1.880 -4.039 1.00 0.00 C ATOM 338 CE LYS A 23 -14.324 1.959 -5.059 1.00 0.00 C ATOM 339 NZ LYS A 23 -15.525 1.195 -4.620 1.00 0.00 N ATOM 0 H LYS A 23 -10.223 0.111 -4.766 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.101 2.599 -4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.962 1.623 -2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.756 3.288 -3.304 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.872 2.947 -5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.611 1.214 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.228 0.912 -3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.348 2.640 -3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.596 3.002 -5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.975 1.569 -6.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.269 1.273 -5.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.272 0.195 -4.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.873 1.583 -3.720 1.00 0.00 H new ATOM 353 N ASN A 24 -8.263 1.160 -2.147 1.00 0.00 N ATOM 354 CA ASN A 24 -7.322 1.224 -1.034 1.00 0.00 C ATOM 355 C ASN A 24 -5.886 1.071 -1.526 1.00 0.00 C ATOM 356 O ASN A 24 -4.984 1.775 -1.070 1.00 0.00 O ATOM 357 CB ASN A 24 -7.640 0.136 -0.007 1.00 0.00 C ATOM 358 CG ASN A 24 -8.937 0.401 0.734 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.999 -0.084 0.343 1.00 0.00 O ATOM 360 ND2 ASN A 24 -8.855 1.175 1.811 1.00 0.00 N ATOM 0 H ASN A 24 -8.859 0.333 -2.148 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.423 2.201 -0.561 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.703 -0.828 -0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.822 0.067 0.711 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.694 1.389 2.350 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.953 1.555 2.098 1.00 0.00 H new ATOM 367 N LEU A 25 -5.682 0.148 -2.459 1.00 0.00 N ATOM 368 CA LEU A 25 -4.355 -0.098 -3.014 1.00 0.00 C ATOM 369 C LEU A 25 -3.738 1.193 -3.542 1.00 0.00 C ATOM 370 O LEU A 25 -2.689 1.630 -3.068 1.00 0.00 O ATOM 371 CB LEU A 25 -4.435 -1.134 -4.136 1.00 0.00 C ATOM 372 CG LEU A 25 -3.133 -1.407 -4.891 1.00 0.00 C ATOM 373 CD1 LEU A 25 -2.076 -1.962 -3.949 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.378 -2.367 -6.046 1.00 0.00 C ATOM 0 H LEU A 25 -6.418 -0.442 -2.847 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.720 -0.483 -2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.789 -2.073 -3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.186 -0.805 -4.854 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.767 -0.465 -5.299 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.157 -2.150 -4.504 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.880 -1.240 -3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.432 -2.894 -3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.441 -2.550 -6.572 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.767 -3.309 -5.660 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.101 -1.931 -6.735 1.00 0.00 H new ATOM 386 N ILE A 26 -4.397 1.800 -4.523 1.00 0.00 N ATOM 387 CA ILE A 26 -3.915 3.043 -5.112 1.00 0.00 C ATOM 388 C ILE A 26 -3.382 3.989 -4.041 1.00 0.00 C ATOM 389 O ILE A 26 -2.216 4.385 -4.071 1.00 0.00 O ATOM 390 CB ILE A 26 -5.025 3.758 -5.905 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.479 2.892 -7.082 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.537 5.113 -6.395 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.702 3.430 -7.791 1.00 0.00 C ATOM 0 H ILE A 26 -5.266 1.451 -4.927 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.107 2.776 -5.793 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.878 3.918 -5.245 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.661 2.808 -7.798 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.691 1.885 -6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.333 5.606 -6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.257 5.730 -5.541 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.671 4.975 -7.042 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.967 2.766 -8.614 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.534 3.487 -7.089 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.488 4.425 -8.182 1.00 0.00 H new ATOM 405 N LYS A 27 -4.242 4.345 -3.093 1.00 0.00 N ATOM 406 CA LYS A 27 -3.858 5.242 -2.009 1.00 0.00 C ATOM 407 C LYS A 27 -2.520 4.826 -1.406 1.00 0.00 C ATOM 408 O LYS A 27 -1.634 5.656 -1.204 1.00 0.00 O ATOM 409 CB LYS A 27 -4.937 5.253 -0.923 1.00 0.00 C ATOM 410 CG LYS A 27 -4.612 6.166 0.247 1.00 0.00 C ATOM 411 CD LYS A 27 -5.841 6.441 1.097 1.00 0.00 C ATOM 412 CE LYS A 27 -6.591 7.671 0.611 1.00 0.00 C ATOM 413 NZ LYS A 27 -7.593 7.331 -0.437 1.00 0.00 N ATOM 0 H LYS A 27 -5.210 4.026 -3.053 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.754 6.246 -2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.883 5.566 -1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.078 4.238 -0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.838 5.709 0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.208 7.107 -0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.504 5.576 1.071 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.542 6.583 2.136 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.093 8.146 1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.881 8.396 0.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.363 8.030 -0.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.136 7.342 -1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.981 6.384 -0.252 1.00 0.00 H new ATOM 427 N HIS A 28 -2.379 3.535 -1.123 1.00 0.00 N ATOM 428 CA HIS A 28 -1.148 3.008 -0.546 1.00 0.00 C ATOM 429 C HIS A 28 0.032 3.228 -1.489 1.00 0.00 C ATOM 430 O HIS A 28 1.173 3.366 -1.049 1.00 0.00 O ATOM 431 CB HIS A 28 -1.299 1.518 -0.238 1.00 0.00 C ATOM 432 CG HIS A 28 -0.003 0.768 -0.254 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.888 0.783 0.798 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.550 -0.024 -1.203 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.934 0.034 0.497 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.753 -0.467 -0.712 1.00 0.00 N ATOM 0 H HIS A 28 -3.103 2.834 -1.284 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.954 3.544 0.383 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.763 1.403 0.741 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.976 1.072 -0.966 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.124 -0.263 -2.166 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.791 -0.139 1.131 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.402 -1.083 -1.201 1.00 0.00 H new ATOM 444 N ILE A 29 -0.253 3.257 -2.786 1.00 0.00 N ATOM 445 CA ILE A 29 0.784 3.459 -3.791 1.00 0.00 C ATOM 446 C ILE A 29 1.135 4.937 -3.928 1.00 0.00 C ATOM 447 O ILE A 29 2.265 5.288 -4.270 1.00 0.00 O ATOM 448 CB ILE A 29 0.351 2.917 -5.165 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.081 1.413 -5.082 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.415 3.212 -6.211 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.884 0.913 -6.134 1.00 0.00 C ATOM 0 H ILE A 29 -1.193 3.143 -3.166 1.00 0.00 H new ATOM 0 HA ILE A 29 1.662 2.908 -3.453 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.571 3.417 -5.462 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.025 0.877 -5.182 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.316 1.177 -4.095 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.094 2.822 -7.177 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.563 4.289 -6.285 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.352 2.736 -5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.028 -0.161 -6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.841 1.422 -6.021 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.479 1.117 -7.125 1.00 0.00 H new ATOM 463 N ARG A 30 0.161 5.799 -3.657 1.00 0.00 N ATOM 464 CA ARG A 30 0.367 7.239 -3.749 1.00 0.00 C ATOM 465 C ARG A 30 0.732 7.825 -2.388 1.00 0.00 C ATOM 466 O ARG A 30 1.065 9.005 -2.278 1.00 0.00 O ATOM 467 CB ARG A 30 -0.891 7.922 -4.289 1.00 0.00 C ATOM 468 CG ARG A 30 -1.186 7.593 -5.744 1.00 0.00 C ATOM 469 CD ARG A 30 -2.638 7.876 -6.095 1.00 0.00 C ATOM 470 NE ARG A 30 -2.889 9.303 -6.278 1.00 0.00 N ATOM 471 CZ ARG A 30 -4.090 9.811 -6.530 1.00 0.00 C ATOM 472 NH1 ARG A 30 -5.144 9.013 -6.629 1.00 0.00 N ATOM 473 NH2 ARG A 30 -4.238 11.121 -6.683 1.00 0.00 N ATOM 0 H ARG A 30 -0.779 5.525 -3.372 1.00 0.00 H new ATOM 0 HA ARG A 30 1.194 7.419 -4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.745 7.628 -3.678 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.782 9.001 -4.184 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.533 8.180 -6.390 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.963 6.543 -5.933 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.901 7.342 -7.008 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.283 7.493 -5.304 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.099 9.944 -6.208 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.034 8.006 -6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.065 9.406 -6.823 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.429 11.738 -6.607 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.160 11.511 -6.877 1.00 0.00 H new ATOM 487 N ASP A 31 0.666 6.992 -1.355 1.00 0.00 N ATOM 488 CA ASP A 31 0.990 7.427 -0.001 1.00 0.00 C ATOM 489 C ASP A 31 2.409 7.014 0.377 1.00 0.00 C ATOM 490 O ASP A 31 3.234 7.853 0.739 1.00 0.00 O ATOM 491 CB ASP A 31 -0.008 6.840 0.998 1.00 0.00 C ATOM 492 CG ASP A 31 -1.288 7.649 1.080 1.00 0.00 C ATOM 493 OD1 ASP A 31 -2.077 7.611 0.113 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.501 8.320 2.112 1.00 0.00 O ATOM 0 H ASP A 31 0.391 6.012 -1.429 1.00 0.00 H new ATOM 0 HA ASP A 31 0.927 8.515 0.030 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.246 5.816 0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.454 6.795 1.984 1.00 0.00 H new ATOM 499 N MET A 32 2.686 5.717 0.291 1.00 0.00 N ATOM 500 CA MET A 32 4.005 5.194 0.624 1.00 0.00 C ATOM 501 C MET A 32 4.890 5.121 -0.616 1.00 0.00 C ATOM 502 O MET A 32 6.036 5.573 -0.601 1.00 0.00 O ATOM 503 CB MET A 32 3.882 3.807 1.259 1.00 0.00 C ATOM 504 CG MET A 32 3.358 3.837 2.685 1.00 0.00 C ATOM 505 SD MET A 32 1.868 4.839 2.857 1.00 0.00 S ATOM 506 CE MET A 32 0.641 3.746 2.144 1.00 0.00 C ATOM 0 H MET A 32 2.014 5.009 -0.006 1.00 0.00 H new ATOM 0 HA MET A 32 4.468 5.874 1.340 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.218 3.195 0.649 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.859 3.324 1.250 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.146 2.819 3.012 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.133 4.229 3.344 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.315 4.265 2.080 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.958 3.445 1.146 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.532 2.862 2.772 1.00 0.00 H new ATOM 516 N HIS A 33 4.352 4.551 -1.689 1.00 0.00 N ATOM 517 CA HIS A 33 5.094 4.420 -2.938 1.00 0.00 C ATOM 518 C HIS A 33 4.987 5.695 -3.770 1.00 0.00 C ATOM 519 O HIS A 33 4.641 5.650 -4.950 1.00 0.00 O ATOM 520 CB HIS A 33 4.574 3.228 -3.742 1.00 0.00 C ATOM 521 CG HIS A 33 4.670 1.924 -3.011 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.773 1.557 -2.270 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.791 0.900 -2.908 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.569 0.362 -1.744 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.374 -0.059 -2.116 1.00 0.00 N ATOM 0 H HIS A 33 3.405 4.172 -1.719 1.00 0.00 H new ATOM 0 HA HIS A 33 6.143 4.254 -2.693 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.533 3.408 -4.011 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.136 3.155 -4.673 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.615 2.120 -2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.813 0.847 -3.364 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.262 -0.179 -1.116 1.00 0.00 H new ATOM 533 N ASP A 34 5.287 6.829 -3.146 1.00 0.00 N ATOM 534 CA ASP A 34 5.225 8.116 -3.828 1.00 0.00 C ATOM 535 C ASP A 34 6.626 8.656 -4.097 1.00 0.00 C ATOM 536 O ASP A 34 7.122 9.539 -3.398 1.00 0.00 O ATOM 537 CB ASP A 34 4.429 9.121 -2.995 1.00 0.00 C ATOM 538 CG ASP A 34 4.785 10.558 -3.324 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.552 10.977 -4.477 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.297 11.262 -2.429 1.00 0.00 O ATOM 0 H ASP A 34 5.575 6.883 -2.169 1.00 0.00 H new ATOM 0 HA ASP A 34 4.722 7.969 -4.784 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.364 8.966 -3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.613 8.938 -1.936 1.00 0.00 H new