USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 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 -118:sc= 0.00796 USER MOD Set 1.2: A 15 CYS SG : rot -61:sc= -1.23 USER MOD Set 1.3: A 19 TYR OH : rot 35:sc= 0.0412 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.463 K(o=-3.6,f=-8.7) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -2.86 K(o=-3.6,f=-7.3) USER MOD Single : A 10 GLN : amide:sc= -0.765 K(o=-0.76,f=-2.4) USER MOD Single : A 11 HIS : no HE2:sc= 0.262 K(o=0.26,f=-1.7) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0158) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= -0.0205 (180deg=-0.0205) USER MOD Single : A 24 ASN : amide:sc= -0.182 K(o=-0.18,f=-2.5!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 154:sc= -0.284 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -6.268 -7.918 -5.394 1.00 0.00 N ATOM 108 CA GLN A 10 -5.612 -6.626 -5.555 1.00 0.00 C ATOM 109 C GLN A 10 -4.369 -6.533 -4.677 1.00 0.00 C ATOM 110 O GLN A 10 -4.458 -6.230 -3.487 1.00 0.00 O ATOM 111 CB GLN A 10 -6.580 -5.493 -5.210 1.00 0.00 C ATOM 112 CG GLN A 10 -7.753 -5.381 -6.171 1.00 0.00 C ATOM 113 CD GLN A 10 -8.792 -6.463 -5.952 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.950 -6.972 -4.842 1.00 0.00 O ATOM 115 NE2 GLN A 10 -9.507 -6.821 -7.012 1.00 0.00 N ATOM 0 HA GLN A 10 -5.306 -6.529 -6.597 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.961 -5.647 -4.201 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.034 -4.549 -5.204 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -8.221 -4.404 -6.054 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.385 -5.438 -7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -9.343 -6.372 -7.913 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.221 -7.545 -6.925 1.00 0.00 H new ATOM 124 N HIS A 11 -3.209 -6.796 -5.272 1.00 0.00 N ATOM 125 CA HIS A 11 -1.947 -6.742 -4.543 1.00 0.00 C ATOM 126 C HIS A 11 -1.037 -5.658 -5.113 1.00 0.00 C ATOM 127 O HIS A 11 -0.992 -5.445 -6.325 1.00 0.00 O ATOM 128 CB HIS A 11 -1.242 -8.098 -4.601 1.00 0.00 C ATOM 129 CG HIS A 11 -0.846 -8.509 -5.985 1.00 0.00 C ATOM 130 ND1 HIS A 11 0.347 -8.137 -6.568 1.00 0.00 N ATOM 131 CD2 HIS A 11 -1.491 -9.266 -6.903 1.00 0.00 C ATOM 132 CE1 HIS A 11 0.418 -8.645 -7.785 1.00 0.00 C ATOM 133 NE2 HIS A 11 -0.685 -9.335 -8.013 1.00 0.00 N ATOM 0 H HIS A 11 -3.117 -7.048 -6.256 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.166 -6.499 -3.503 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.352 -8.062 -3.973 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.899 -8.858 -4.179 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.063 -7.559 -6.128 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.459 -9.730 -6.785 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.238 -8.518 -8.476 1.00 0.00 H new ATOM 141 N CYS A 12 -0.314 -4.976 -4.232 1.00 0.00 N ATOM 142 CA CYS A 12 0.594 -3.913 -4.646 1.00 0.00 C ATOM 143 C CYS A 12 1.707 -4.463 -5.533 1.00 0.00 C ATOM 144 O CYS A 12 1.845 -5.676 -5.693 1.00 0.00 O ATOM 145 CB CYS A 12 1.197 -3.223 -3.420 1.00 0.00 C ATOM 146 SG CYS A 12 1.716 -1.502 -3.717 1.00 0.00 S ATOM 0 H CYS A 12 -0.339 -5.140 -3.226 1.00 0.00 H new ATOM 0 HA CYS A 12 0.023 -3.184 -5.221 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.465 -3.237 -2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.058 -3.798 -3.080 1.00 0.00 H new ATOM 0 HG CYS A 12 2.998 -1.397 -3.528 1.00 0.00 H new ATOM 151 N ARG A 13 2.499 -3.563 -6.106 1.00 0.00 N ATOM 152 CA ARG A 13 3.599 -3.957 -6.977 1.00 0.00 C ATOM 153 C ARG A 13 4.945 -3.677 -6.314 1.00 0.00 C ATOM 154 O ARG A 13 5.841 -4.521 -6.324 1.00 0.00 O ATOM 155 CB ARG A 13 3.512 -3.216 -8.312 1.00 0.00 C ATOM 156 CG ARG A 13 3.569 -1.703 -8.174 1.00 0.00 C ATOM 157 CD ARG A 13 2.960 -1.010 -9.382 1.00 0.00 C ATOM 158 NE ARG A 13 2.751 0.416 -9.147 1.00 0.00 N ATOM 159 CZ ARG A 13 2.660 1.316 -10.121 1.00 0.00 C ATOM 160 NH1 ARG A 13 2.759 0.939 -11.388 1.00 0.00 N ATOM 161 NH2 ARG A 13 2.469 2.596 -9.827 1.00 0.00 N ATOM 0 H ARG A 13 2.399 -2.555 -5.982 1.00 0.00 H new ATOM 0 HA ARG A 13 3.519 -5.029 -7.159 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.329 -3.545 -8.954 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.583 -3.492 -8.811 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.038 -1.399 -7.272 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.605 -1.386 -8.056 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.614 -1.143 -10.244 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.008 -1.480 -9.628 1.00 0.00 H new ATOM 0 HE ARG A 13 2.670 0.739 -8.183 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.905 -0.044 -11.618 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.689 1.632 -12.133 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.392 2.890 -8.853 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.399 3.286 -10.575 1.00 0.00 H new ATOM 175 N PHE A 14 5.079 -2.486 -5.741 1.00 0.00 N ATOM 176 CA PHE A 14 6.316 -2.093 -5.075 1.00 0.00 C ATOM 177 C PHE A 14 6.531 -2.908 -3.803 1.00 0.00 C ATOM 178 O PHE A 14 7.510 -3.646 -3.682 1.00 0.00 O ATOM 179 CB PHE A 14 6.287 -0.601 -4.739 1.00 0.00 C ATOM 180 CG PHE A 14 6.082 0.280 -5.938 1.00 0.00 C ATOM 181 CD1 PHE A 14 7.111 0.492 -6.842 1.00 0.00 C ATOM 182 CD2 PHE A 14 4.861 0.894 -6.163 1.00 0.00 C ATOM 183 CE1 PHE A 14 6.925 1.303 -7.946 1.00 0.00 C ATOM 184 CE2 PHE A 14 4.669 1.705 -7.265 1.00 0.00 C ATOM 185 CZ PHE A 14 5.702 1.909 -8.159 1.00 0.00 C ATOM 0 H PHE A 14 4.347 -1.776 -5.724 1.00 0.00 H new ATOM 0 HA PHE A 14 7.144 -2.289 -5.756 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.489 -0.414 -4.020 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.224 -0.328 -4.253 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.068 0.019 -6.682 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.049 0.737 -5.468 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.736 1.463 -8.642 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.712 2.179 -7.427 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.554 2.541 -9.022 1.00 0.00 H new ATOM 195 N CYS A 15 5.609 -2.769 -2.855 1.00 0.00 N ATOM 196 CA CYS A 15 5.697 -3.491 -1.591 1.00 0.00 C ATOM 197 C CYS A 15 5.078 -4.880 -1.714 1.00 0.00 C ATOM 198 O CYS A 15 5.277 -5.739 -0.855 1.00 0.00 O ATOM 199 CB CYS A 15 4.996 -2.704 -0.482 1.00 0.00 C ATOM 200 SG CYS A 15 3.179 -2.697 -0.610 1.00 0.00 S ATOM 0 H CYS A 15 4.793 -2.163 -2.939 1.00 0.00 H new ATOM 0 HA CYS A 15 6.751 -3.604 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.280 -3.125 0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.355 -1.675 -0.499 1.00 0.00 H new ATOM 0 HG CYS A 15 2.825 -2.145 -1.732 1.00 0.00 H new ATOM 205 N LYS A 16 4.325 -5.094 -2.788 1.00 0.00 N ATOM 206 CA LYS A 16 3.678 -6.378 -3.026 1.00 0.00 C ATOM 207 C LYS A 16 2.919 -6.842 -1.787 1.00 0.00 C ATOM 208 O LYS A 16 3.084 -7.975 -1.333 1.00 0.00 O ATOM 209 CB LYS A 16 4.715 -7.430 -3.425 1.00 0.00 C ATOM 210 CG LYS A 16 5.076 -7.399 -4.900 1.00 0.00 C ATOM 211 CD LYS A 16 4.075 -8.179 -5.735 1.00 0.00 C ATOM 212 CE LYS A 16 4.531 -8.303 -7.181 1.00 0.00 C ATOM 213 NZ LYS A 16 5.548 -9.377 -7.351 1.00 0.00 N ATOM 0 H LYS A 16 4.148 -4.393 -3.508 1.00 0.00 H new ATOM 0 HA LYS A 16 2.966 -6.252 -3.842 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.619 -7.279 -2.835 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.332 -8.419 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.112 -6.366 -5.245 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.073 -7.817 -5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.940 -9.173 -5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.105 -7.683 -5.700 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.671 -8.513 -7.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.948 -7.352 -7.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.833 -9.430 -8.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.380 -9.164 -6.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.142 -10.289 -7.058 1.00 0.00 H new ATOM 227 N LYS A 17 2.084 -5.961 -1.245 1.00 0.00 N ATOM 228 CA LYS A 17 1.297 -6.281 -0.060 1.00 0.00 C ATOM 229 C LYS A 17 -0.065 -6.846 -0.449 1.00 0.00 C ATOM 230 O LYS A 17 -0.386 -6.964 -1.632 1.00 0.00 O ATOM 231 CB LYS A 17 1.114 -5.033 0.807 1.00 0.00 C ATOM 232 CG LYS A 17 2.209 -4.848 1.843 1.00 0.00 C ATOM 233 CD LYS A 17 1.765 -3.923 2.965 1.00 0.00 C ATOM 234 CE LYS A 17 1.099 -4.696 4.093 1.00 0.00 C ATOM 235 NZ LYS A 17 0.514 -3.787 5.117 1.00 0.00 N ATOM 0 H LYS A 17 1.935 -5.020 -1.608 1.00 0.00 H new ATOM 0 HA LYS A 17 1.836 -7.037 0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.082 -4.154 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.151 -5.091 1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.486 -5.817 2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.099 -4.440 1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.627 -3.380 3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.071 -3.180 2.572 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.316 -5.334 3.683 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.830 -5.352 4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.069 -4.351 5.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.265 -3.196 5.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.202 -3.178 4.672 1.00 0.00 H new ATOM 249 N LYS A 18 -0.865 -7.194 0.554 1.00 0.00 N ATOM 250 CA LYS A 18 -2.194 -7.745 0.318 1.00 0.00 C ATOM 251 C LYS A 18 -3.275 -6.758 0.745 1.00 0.00 C ATOM 252 O LYS A 18 -3.352 -6.372 1.912 1.00 0.00 O ATOM 253 CB LYS A 18 -2.364 -9.063 1.076 1.00 0.00 C ATOM 254 CG LYS A 18 -1.377 -10.138 0.656 1.00 0.00 C ATOM 255 CD LYS A 18 -1.062 -11.085 1.802 1.00 0.00 C ATOM 256 CE LYS A 18 -2.042 -12.247 1.850 1.00 0.00 C ATOM 257 NZ LYS A 18 -1.747 -13.266 0.805 1.00 0.00 N ATOM 0 H LYS A 18 -0.615 -7.104 1.539 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.298 -7.932 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.251 -8.875 2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.378 -9.433 0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.787 -10.703 -0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.457 -9.671 0.305 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.047 -11.468 1.691 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.096 -10.540 2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.003 -12.714 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.057 -11.872 1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.630 -13.733 0.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.315 -12.802 -0.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.089 -13.975 1.187 1.00 0.00 H new ATOM 271 N TYR A 19 -4.110 -6.354 -0.206 1.00 0.00 N ATOM 272 CA TYR A 19 -5.187 -5.411 0.072 1.00 0.00 C ATOM 273 C TYR A 19 -6.539 -5.997 -0.321 1.00 0.00 C ATOM 274 O TYR A 19 -6.626 -6.848 -1.206 1.00 0.00 O ATOM 275 CB TYR A 19 -4.950 -4.098 -0.677 1.00 0.00 C ATOM 276 CG TYR A 19 -4.130 -3.095 0.103 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.766 -3.278 0.289 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.721 -1.964 0.652 1.00 0.00 C ATOM 279 CE1 TYR A 19 -2.014 -2.364 1.002 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.976 -1.044 1.365 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.623 -1.249 1.537 1.00 0.00 C ATOM 282 OH TYR A 19 -1.877 -0.336 2.247 1.00 0.00 O ATOM 0 H TYR A 19 -4.062 -6.665 -1.176 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.195 -5.214 1.144 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.446 -4.313 -1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.913 -3.652 -0.926 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.285 -4.149 -0.131 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.780 -1.801 0.519 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.955 -2.522 1.139 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.451 -0.170 1.785 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.981 -0.270 1.855 1.00 0.00 H new ATOM 292 N SER A 20 -7.593 -5.534 0.344 1.00 0.00 N ATOM 293 CA SER A 20 -8.942 -6.014 0.067 1.00 0.00 C ATOM 294 C SER A 20 -9.360 -5.668 -1.359 1.00 0.00 C ATOM 295 O SER A 20 -9.680 -6.551 -2.155 1.00 0.00 O ATOM 296 CB SER A 20 -9.935 -5.409 1.062 1.00 0.00 C ATOM 297 OG SER A 20 -9.546 -5.678 2.398 1.00 0.00 O ATOM 0 H SER A 20 -7.539 -4.828 1.078 1.00 0.00 H new ATOM 0 HA SER A 20 -8.944 -7.099 0.175 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.998 -4.332 0.908 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.930 -5.816 0.881 1.00 0.00 H new ATOM 0 HG SER A 20 -10.195 -5.280 3.014 1.00 0.00 H new ATOM 303 N ASP A 21 -9.354 -4.377 -1.674 1.00 0.00 N ATOM 304 CA ASP A 21 -9.731 -3.913 -3.004 1.00 0.00 C ATOM 305 C ASP A 21 -8.636 -3.036 -3.604 1.00 0.00 C ATOM 306 O ASP A 21 -7.612 -2.783 -2.970 1.00 0.00 O ATOM 307 CB ASP A 21 -11.047 -3.137 -2.943 1.00 0.00 C ATOM 308 CG ASP A 21 -11.716 -3.022 -4.298 1.00 0.00 C ATOM 309 OD1 ASP A 21 -11.923 -4.069 -4.948 1.00 0.00 O ATOM 310 OD2 ASP A 21 -12.032 -1.886 -4.711 1.00 0.00 O ATOM 0 H ASP A 21 -9.092 -3.634 -1.026 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.863 -4.786 -3.643 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.725 -3.632 -2.247 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.858 -2.139 -2.549 1.00 0.00 H new ATOM 315 N VAL A 22 -8.859 -2.577 -4.832 1.00 0.00 N ATOM 316 CA VAL A 22 -7.892 -1.729 -5.518 1.00 0.00 C ATOM 317 C VAL A 22 -8.019 -0.277 -5.069 1.00 0.00 C ATOM 318 O VAL A 22 -7.028 0.451 -4.997 1.00 0.00 O ATOM 319 CB VAL A 22 -8.069 -1.799 -7.046 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.165 -0.848 -7.502 1.00 0.00 C ATOM 321 CG2 VAL A 22 -6.756 -1.488 -7.749 1.00 0.00 C ATOM 0 H VAL A 22 -9.701 -2.778 -5.372 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.902 -2.102 -5.257 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.367 -2.813 -7.313 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.275 -0.912 -8.585 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.106 -1.122 -7.025 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.900 0.172 -7.224 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.899 -1.542 -8.828 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.426 -0.486 -7.476 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.001 -2.213 -7.447 1.00 0.00 H new ATOM 331 N LYS A 23 -9.244 0.138 -4.767 1.00 0.00 N ATOM 332 CA LYS A 23 -9.502 1.503 -4.323 1.00 0.00 C ATOM 333 C LYS A 23 -8.551 1.898 -3.197 1.00 0.00 C ATOM 334 O LYS A 23 -7.927 2.956 -3.242 1.00 0.00 O ATOM 335 CB LYS A 23 -10.952 1.643 -3.853 1.00 0.00 C ATOM 336 CG LYS A 23 -11.972 1.211 -4.892 1.00 0.00 C ATOM 337 CD LYS A 23 -12.055 2.204 -6.038 1.00 0.00 C ATOM 338 CE LYS A 23 -11.098 1.839 -7.162 1.00 0.00 C ATOM 339 NZ LYS A 23 -11.737 0.947 -8.169 1.00 0.00 N ATOM 0 H LYS A 23 -10.075 -0.452 -4.822 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.334 2.171 -5.168 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.091 1.049 -2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.139 2.682 -3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.704 0.228 -5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.951 1.112 -4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.075 2.234 -6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.823 3.204 -5.672 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.750 2.748 -7.652 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.220 1.345 -6.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.051 0.722 -8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.047 0.068 -7.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.560 1.427 -8.586 1.00 0.00 H new ATOM 353 N ASN A 24 -8.446 1.038 -2.189 1.00 0.00 N ATOM 354 CA ASN A 24 -7.570 1.297 -1.052 1.00 0.00 C ATOM 355 C ASN A 24 -6.104 1.227 -1.467 1.00 0.00 C ATOM 356 O ASN A 24 -5.283 2.031 -1.023 1.00 0.00 O ATOM 357 CB ASN A 24 -7.843 0.291 0.068 1.00 0.00 C ATOM 358 CG ASN A 24 -9.217 0.470 0.685 1.00 0.00 C ATOM 359 OD1 ASN A 24 -10.168 0.860 0.007 1.00 0.00 O ATOM 360 ND2 ASN A 24 -9.326 0.186 1.978 1.00 0.00 N ATOM 0 H ASN A 24 -8.956 0.156 -2.136 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.778 2.303 -0.687 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.754 -0.721 -0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.083 0.399 0.842 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.225 0.288 2.449 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.511 -0.134 2.500 1.00 0.00 H new ATOM 367 N LEU A 25 -5.782 0.263 -2.322 1.00 0.00 N ATOM 368 CA LEU A 25 -4.415 0.088 -2.799 1.00 0.00 C ATOM 369 C LEU A 25 -3.910 1.355 -3.482 1.00 0.00 C ATOM 370 O LEU A 25 -2.875 1.905 -3.104 1.00 0.00 O ATOM 371 CB LEU A 25 -4.339 -1.093 -3.769 1.00 0.00 C ATOM 372 CG LEU A 25 -3.052 -1.208 -4.586 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.845 -1.316 -3.668 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.121 -2.406 -5.522 1.00 0.00 C ATOM 0 H LEU A 25 -6.449 -0.410 -2.699 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.779 -0.116 -1.937 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.468 -2.014 -3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.179 -1.025 -4.460 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.945 -0.306 -5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.938 -1.397 -4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.786 -0.428 -3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.944 -2.201 -3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.197 -2.473 -6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.252 -3.317 -4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.963 -2.287 -6.203 1.00 0.00 H new ATOM 386 N ILE A 26 -4.649 1.813 -4.487 1.00 0.00 N ATOM 387 CA ILE A 26 -4.277 3.018 -5.219 1.00 0.00 C ATOM 388 C ILE A 26 -3.788 4.108 -4.273 1.00 0.00 C ATOM 389 O ILE A 26 -2.673 4.611 -4.410 1.00 0.00 O ATOM 390 CB ILE A 26 -5.459 3.561 -6.044 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.891 2.535 -7.094 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.081 4.878 -6.707 1.00 0.00 C ATOM 393 CD1 ILE A 26 -7.225 2.851 -7.733 1.00 0.00 C ATOM 0 H ILE A 26 -5.508 1.369 -4.813 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.469 2.740 -5.895 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.299 3.742 -5.373 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.129 2.479 -7.871 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.944 1.551 -6.629 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.926 5.249 -7.286 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.817 5.608 -5.942 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.229 4.721 -7.368 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.468 2.082 -8.467 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.999 2.878 -6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.171 3.821 -8.228 1.00 0.00 H new ATOM 405 N LYS A 27 -4.630 4.469 -3.310 1.00 0.00 N ATOM 406 CA LYS A 27 -4.283 5.498 -2.336 1.00 0.00 C ATOM 407 C LYS A 27 -2.946 5.190 -1.671 1.00 0.00 C ATOM 408 O LYS A 27 -2.075 6.056 -1.575 1.00 0.00 O ATOM 409 CB LYS A 27 -5.379 5.613 -1.274 1.00 0.00 C ATOM 410 CG LYS A 27 -6.680 6.193 -1.801 1.00 0.00 C ATOM 411 CD LYS A 27 -6.595 7.702 -1.956 1.00 0.00 C ATOM 412 CE LYS A 27 -6.702 8.407 -0.612 1.00 0.00 C ATOM 413 NZ LYS A 27 -6.054 9.748 -0.636 1.00 0.00 N ATOM 0 H LYS A 27 -5.558 4.064 -3.183 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.195 6.448 -2.864 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.574 4.625 -0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.017 6.238 -0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.918 5.740 -2.764 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.494 5.941 -1.121 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.652 7.967 -2.433 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.393 8.047 -2.614 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.752 8.516 -0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.237 7.792 0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.148 10.196 0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.046 9.642 -0.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.515 10.343 -1.354 1.00 0.00 H new ATOM 427 N HIS A 28 -2.788 3.952 -1.215 1.00 0.00 N ATOM 428 CA HIS A 28 -1.554 3.529 -0.561 1.00 0.00 C ATOM 429 C HIS A 28 -0.349 3.777 -1.463 1.00 0.00 C ATOM 430 O HIS A 28 0.643 4.371 -1.040 1.00 0.00 O ATOM 431 CB HIS A 28 -1.631 2.048 -0.188 1.00 0.00 C ATOM 432 CG HIS A 28 -0.294 1.376 -0.126 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.522 1.425 0.985 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.367 0.635 -1.045 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.628 0.744 0.746 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.559 0.254 -0.479 1.00 0.00 N ATOM 0 H HIS A 28 -3.499 3.224 -1.286 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.433 4.119 0.348 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.123 1.951 0.780 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.255 1.530 -0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.022 0.389 -2.038 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.449 0.610 1.435 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.275 -0.315 -0.931 1.00 0.00 H new ATOM 444 N ILE A 29 -0.441 3.316 -2.706 1.00 0.00 N ATOM 445 CA ILE A 29 0.641 3.488 -3.667 1.00 0.00 C ATOM 446 C ILE A 29 1.290 4.860 -3.523 1.00 0.00 C ATOM 447 O ILE A 29 2.511 4.972 -3.410 1.00 0.00 O ATOM 448 CB ILE A 29 0.142 3.317 -5.114 1.00 0.00 C ATOM 449 CG1 ILE A 29 -0.173 1.847 -5.397 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.179 3.841 -6.097 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.854 1.621 -6.729 1.00 0.00 C ATOM 0 H ILE A 29 -1.254 2.820 -3.071 1.00 0.00 H new ATOM 0 HA ILE A 29 1.379 2.715 -3.453 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.773 3.896 -5.238 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.753 1.273 -5.370 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.811 1.461 -4.602 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.812 3.713 -7.115 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.359 4.899 -5.906 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.109 3.287 -5.974 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.047 0.557 -6.863 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.797 2.167 -6.753 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.209 1.977 -7.532 1.00 0.00 H new ATOM 463 N ARG A 30 0.466 5.902 -3.527 1.00 0.00 N ATOM 464 CA ARG A 30 0.959 7.268 -3.397 1.00 0.00 C ATOM 465 C ARG A 30 1.442 7.538 -1.975 1.00 0.00 C ATOM 466 O ARG A 30 2.303 8.390 -1.752 1.00 0.00 O ATOM 467 CB ARG A 30 -0.136 8.267 -3.774 1.00 0.00 C ATOM 468 CG ARG A 30 -0.417 8.329 -5.266 1.00 0.00 C ATOM 469 CD ARG A 30 -1.495 7.337 -5.673 1.00 0.00 C ATOM 470 NE ARG A 30 -2.818 7.746 -5.212 1.00 0.00 N ATOM 471 CZ ARG A 30 -3.584 8.619 -5.857 1.00 0.00 C ATOM 472 NH1 ARG A 30 -3.159 9.170 -6.986 1.00 0.00 N ATOM 473 NH2 ARG A 30 -4.777 8.942 -5.374 1.00 0.00 N ATOM 0 H ARG A 30 -0.547 5.827 -3.619 1.00 0.00 H new ATOM 0 HA ARG A 30 1.801 7.390 -4.078 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.054 8.001 -3.251 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.153 9.259 -3.426 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.729 9.338 -5.537 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.499 8.119 -5.819 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.504 7.237 -6.758 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.257 6.355 -5.265 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.174 7.339 -4.347 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.243 8.924 -7.360 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.748 9.840 -7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.107 8.520 -4.506 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.364 9.612 -5.871 1.00 0.00 H new ATOM 487 N ASP A 31 0.881 6.809 -1.017 1.00 0.00 N ATOM 488 CA ASP A 31 1.254 6.969 0.384 1.00 0.00 C ATOM 489 C ASP A 31 2.747 6.724 0.580 1.00 0.00 C ATOM 490 O ASP A 31 3.446 7.539 1.181 1.00 0.00 O ATOM 491 CB ASP A 31 0.447 6.011 1.261 1.00 0.00 C ATOM 492 CG ASP A 31 0.387 6.462 2.708 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.336 7.138 3.159 1.00 0.00 O ATOM 494 OD2 ASP A 31 -0.609 6.141 3.388 1.00 0.00 O ATOM 0 H ASP A 31 0.166 6.101 -1.185 1.00 0.00 H new ATOM 0 HA ASP A 31 1.031 7.994 0.680 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.566 5.928 0.867 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.891 5.017 1.211 1.00 0.00 H new ATOM 499 N MET A 32 3.228 5.595 0.070 1.00 0.00 N ATOM 500 CA MET A 32 4.638 5.242 0.189 1.00 0.00 C ATOM 501 C MET A 32 5.325 5.279 -1.172 1.00 0.00 C ATOM 502 O MET A 32 6.393 5.873 -1.324 1.00 0.00 O ATOM 503 CB MET A 32 4.787 3.852 0.811 1.00 0.00 C ATOM 504 CG MET A 32 4.086 3.709 2.152 1.00 0.00 C ATOM 505 SD MET A 32 4.419 2.122 2.943 1.00 0.00 S ATOM 506 CE MET A 32 6.201 2.193 3.108 1.00 0.00 C ATOM 0 H MET A 32 2.662 4.909 -0.430 1.00 0.00 H new ATOM 0 HA MET A 32 5.117 5.976 0.838 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.388 3.109 0.120 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.847 3.632 0.939 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.406 4.514 2.813 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.011 3.822 2.010 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.514 1.565 3.942 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.666 1.835 2.190 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.509 3.222 3.293 1.00 0.00 H new ATOM 516 N HIS A 33 4.705 4.641 -2.160 1.00 0.00 N ATOM 517 CA HIS A 33 5.257 4.602 -3.510 1.00 0.00 C ATOM 518 C HIS A 33 4.743 5.773 -4.341 1.00 0.00 C ATOM 519 O HIS A 33 4.158 5.581 -5.407 1.00 0.00 O ATOM 520 CB HIS A 33 4.899 3.281 -4.192 1.00 0.00 C ATOM 521 CG HIS A 33 4.753 2.135 -3.239 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.733 1.777 -2.337 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.733 1.265 -3.049 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.323 0.736 -1.635 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.112 0.406 -2.047 1.00 0.00 N ATOM 0 H HIS A 33 3.821 4.144 -2.051 1.00 0.00 H new ATOM 0 HA HIS A 33 6.342 4.681 -3.435 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.966 3.407 -4.742 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.670 3.039 -4.923 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.634 2.243 -2.229 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.796 1.250 -3.586 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.883 0.239 -0.856 1.00 0.00 H new ATOM 533 N ASP A 34 4.965 6.986 -3.847 1.00 0.00 N ATOM 534 CA ASP A 34 4.525 8.188 -4.544 1.00 0.00 C ATOM 535 C ASP A 34 5.397 8.458 -5.767 1.00 0.00 C ATOM 536 O ASP A 34 6.619 8.310 -5.733 1.00 0.00 O ATOM 537 CB ASP A 34 4.561 9.392 -3.602 1.00 0.00 C ATOM 538 CG ASP A 34 3.498 10.420 -3.935 1.00 0.00 C ATOM 539 OD1 ASP A 34 2.325 10.027 -4.102 1.00 0.00 O ATOM 540 OD2 ASP A 34 3.839 11.618 -4.029 1.00 0.00 O ATOM 0 H ASP A 34 5.447 7.163 -2.966 1.00 0.00 H new ATOM 0 HA ASP A 34 3.500 8.028 -4.879 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.424 9.051 -2.576 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.544 9.860 -3.653 1.00 0.00 H new