USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot 77:sc= 1.54 USER MOD Set 1.2: A 19 CYS SG : rot 87:sc= 0.821 USER MOD Set 1.3: A 23 TYR OH : rot 17:sc= -2.88! USER MOD Set 1.4: A 32 HIS : no HD1:sc= -4.63! C(o=-18!,f=-16!) USER MOD Set 1.5: A 37 GLN : amide:sc= -2.49 K(o=-18,f=-17) USER MOD Set 1.6: A 38 HIS : no HE2:sc= -10.1! C(o=-18!,f=-16!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= -0.0295 (180deg=-0.264) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 85:sc= 0.175 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.323 13.375 0.670 1.00 0.00 N ATOM 143 CA PRO A 14 0.834 12.004 0.571 1.00 0.00 C ATOM 144 C PRO A 14 0.662 11.226 1.871 1.00 0.00 C ATOM 145 O PRO A 14 1.520 11.275 2.751 1.00 0.00 O ATOM 146 CB PRO A 14 2.319 12.201 0.258 1.00 0.00 C ATOM 147 CG PRO A 14 2.648 13.544 0.811 1.00 0.00 C ATOM 148 CD PRO A 14 1.405 14.374 0.652 1.00 0.00 C ATOM 0 HA PRO A 14 0.299 11.423 -0.180 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.927 11.423 0.719 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.507 12.158 -0.815 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.939 13.474 1.859 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.487 13.991 0.277 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.298 15.097 1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.415 14.938 -0.280 1.00 0.00 H new ATOM 156 N GLU A 15 -0.453 10.510 1.984 1.00 0.00 N ATOM 157 CA GLU A 15 -0.736 9.722 3.178 1.00 0.00 C ATOM 158 C GLU A 15 -1.329 8.366 2.806 1.00 0.00 C ATOM 159 O GLU A 15 -1.667 8.119 1.648 1.00 0.00 O ATOM 160 CB GLU A 15 -1.697 10.477 4.098 1.00 0.00 C ATOM 161 CG GLU A 15 -3.161 10.283 3.740 1.00 0.00 C ATOM 162 CD GLU A 15 -4.028 11.446 4.180 1.00 0.00 C ATOM 163 OE1 GLU A 15 -4.344 11.527 5.386 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.391 12.275 3.320 1.00 0.00 O ATOM 0 H GLU A 15 -1.174 10.460 1.264 1.00 0.00 H new ATOM 0 HA GLU A 15 0.204 9.556 3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.536 10.149 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.461 11.540 4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.253 10.153 2.662 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.526 9.367 4.204 1.00 0.00 H new ATOM 171 N CYS A 16 -1.452 7.489 3.797 1.00 0.00 N ATOM 172 CA CYS A 16 -2.003 6.158 3.577 1.00 0.00 C ATOM 173 C CYS A 16 -3.111 5.854 4.582 1.00 0.00 C ATOM 174 O CYS A 16 -2.923 5.070 5.513 1.00 0.00 O ATOM 175 CB CYS A 16 -0.901 5.103 3.683 1.00 0.00 C ATOM 176 SG CYS A 16 -1.180 3.628 2.650 1.00 0.00 S ATOM 0 H CYS A 16 -1.177 7.677 4.761 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.429 6.130 2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.049 5.556 3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.809 4.792 4.724 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.902 3.907 1.411 1.00 0.00 H new ATOM 181 N THR A 17 -4.267 6.481 4.388 1.00 0.00 N ATOM 182 CA THR A 17 -5.404 6.280 5.277 1.00 0.00 C ATOM 183 C THR A 17 -5.600 4.801 5.592 1.00 0.00 C ATOM 184 O THR A 17 -6.186 4.447 6.616 1.00 0.00 O ATOM 185 CB THR A 17 -6.702 6.839 4.663 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.804 6.600 5.547 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.982 6.199 3.312 1.00 0.00 C ATOM 0 H THR A 17 -4.440 7.133 3.623 1.00 0.00 H new ATOM 0 HA THR A 17 -5.185 6.819 6.199 1.00 0.00 H new ATOM 0 HB THR A 17 -6.577 7.912 4.519 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.625 6.959 5.151 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.903 6.610 2.899 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.155 6.407 2.633 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.088 5.121 3.435 1.00 0.00 H new ATOM 195 N LEU A 18 -5.107 3.942 4.708 1.00 0.00 N ATOM 196 CA LEU A 18 -5.227 2.500 4.893 1.00 0.00 C ATOM 197 C LEU A 18 -4.311 2.016 6.012 1.00 0.00 C ATOM 198 O LEU A 18 -4.733 1.271 6.896 1.00 0.00 O ATOM 199 CB LEU A 18 -4.891 1.769 3.591 1.00 0.00 C ATOM 200 CG LEU A 18 -4.622 0.269 3.714 1.00 0.00 C ATOM 201 CD1 LEU A 18 -5.930 -0.504 3.778 1.00 0.00 C ATOM 202 CD2 LEU A 18 -3.770 -0.217 2.551 1.00 0.00 C ATOM 0 H LEU A 18 -4.620 4.219 3.855 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.257 2.279 5.171 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.716 1.914 2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.013 2.240 3.149 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.073 0.092 4.639 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.719 -1.570 3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.505 -0.176 4.644 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.505 -0.321 2.870 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.588 -1.287 2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.292 -0.027 1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.818 0.314 2.550 1.00 0.00 H new ATOM 214 N CYS A 19 -3.054 2.447 5.969 1.00 0.00 N ATOM 215 CA CYS A 19 -2.078 2.060 6.979 1.00 0.00 C ATOM 216 C CYS A 19 -1.853 3.190 7.980 1.00 0.00 C ATOM 217 O CYS A 19 -0.996 3.096 8.857 1.00 0.00 O ATOM 218 CB CYS A 19 -0.752 1.679 6.318 1.00 0.00 C ATOM 219 SG CYS A 19 -0.937 0.766 4.752 1.00 0.00 S ATOM 0 H CYS A 19 -2.688 3.065 5.244 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.471 1.196 7.515 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.177 2.586 6.132 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.173 1.072 7.014 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.054 1.609 3.769 1.00 0.00 H new ATOM 224 N GLY A 20 -2.632 4.259 7.841 1.00 0.00 N ATOM 225 CA GLY A 20 -2.503 5.392 8.739 1.00 0.00 C ATOM 226 C GLY A 20 -1.113 5.995 8.716 1.00 0.00 C ATOM 227 O GLY A 20 -0.745 6.760 9.607 1.00 0.00 O ATOM 0 H GLY A 20 -3.349 4.360 7.123 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.231 6.155 8.463 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.742 5.076 9.754 1.00 0.00 H new ATOM 231 N VAL A 21 -0.336 5.649 7.694 1.00 0.00 N ATOM 232 CA VAL A 21 1.022 6.162 7.558 1.00 0.00 C ATOM 233 C VAL A 21 1.063 7.371 6.631 1.00 0.00 C ATOM 234 O VAL A 21 0.664 7.291 5.469 1.00 0.00 O ATOM 235 CB VAL A 21 1.978 5.082 7.017 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.394 5.627 6.909 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.940 3.845 7.903 1.00 0.00 C ATOM 0 H VAL A 21 -0.624 5.016 6.948 1.00 0.00 H new ATOM 0 HA VAL A 21 1.349 6.461 8.554 1.00 0.00 H new ATOM 0 HB VAL A 21 1.648 4.796 6.018 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.055 4.850 6.525 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.405 6.480 6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.739 5.942 7.894 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.621 3.092 7.506 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.245 4.113 8.915 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.927 3.443 7.923 1.00 0.00 H new ATOM 247 N LYS A 22 1.548 8.493 7.152 1.00 0.00 N ATOM 248 CA LYS A 22 1.644 9.721 6.372 1.00 0.00 C ATOM 249 C LYS A 22 3.054 9.906 5.820 1.00 0.00 C ATOM 250 O LYS A 22 3.963 10.322 6.539 1.00 0.00 O ATOM 251 CB LYS A 22 1.259 10.927 7.231 1.00 0.00 C ATOM 252 CG LYS A 22 0.638 12.065 6.439 1.00 0.00 C ATOM 253 CD LYS A 22 1.668 12.764 5.567 1.00 0.00 C ATOM 254 CE LYS A 22 2.601 13.634 6.395 1.00 0.00 C ATOM 255 NZ LYS A 22 1.892 14.803 6.985 1.00 0.00 N ATOM 0 H LYS A 22 1.881 8.577 8.112 1.00 0.00 H new ATOM 0 HA LYS A 22 0.952 9.644 5.534 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.557 10.605 8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.147 11.295 7.744 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.167 11.678 5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.191 12.785 7.124 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.250 12.020 5.022 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.160 13.378 4.824 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.042 13.036 7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.421 13.985 5.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.587 15.520 7.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.248 15.211 6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.346 14.495 7.815 1.00 0.00 H new ATOM 269 N TYR A 23 3.229 9.597 4.540 1.00 0.00 N ATOM 270 CA TYR A 23 4.528 9.729 3.892 1.00 0.00 C ATOM 271 C TYR A 23 5.097 11.130 4.093 1.00 0.00 C ATOM 272 O TYR A 23 4.379 12.056 4.473 1.00 0.00 O ATOM 273 CB TYR A 23 4.410 9.424 2.398 1.00 0.00 C ATOM 274 CG TYR A 23 3.380 8.365 2.076 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.339 7.170 2.783 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.448 8.560 1.064 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.400 6.199 2.492 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.504 7.596 0.767 1.00 0.00 C ATOM 279 CZ TYR A 23 1.484 6.417 1.484 1.00 0.00 C ATOM 280 OH TYR A 23 0.547 5.453 1.190 1.00 0.00 O ATOM 0 H TYR A 23 2.487 9.253 3.930 1.00 0.00 H new ATOM 0 HA TYR A 23 5.208 9.011 4.350 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.154 10.341 1.868 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.381 9.100 2.024 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.054 6.997 3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.462 9.481 0.500 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.383 5.275 3.051 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.786 7.764 -0.022 1.00 0.00 H new ATOM 0 HH TYR A 23 0.486 4.818 1.934 1.00 0.00 H new ATOM 290 N SER A 24 6.392 11.279 3.834 1.00 0.00 N ATOM 291 CA SER A 24 7.060 12.566 3.989 1.00 0.00 C ATOM 292 C SER A 24 7.285 13.228 2.632 1.00 0.00 C ATOM 293 O SER A 24 7.299 12.561 1.599 1.00 0.00 O ATOM 294 CB SER A 24 8.398 12.386 4.709 1.00 0.00 C ATOM 295 OG SER A 24 8.970 13.639 5.043 1.00 0.00 O ATOM 0 H SER A 24 7.000 10.524 3.516 1.00 0.00 H new ATOM 0 HA SER A 24 6.417 13.212 4.587 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.251 11.797 5.614 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.085 11.827 4.073 1.00 0.00 H new ATOM 0 HG SER A 24 9.823 13.497 5.504 1.00 0.00 H new ATOM 301 N ALA A 25 7.458 14.545 2.646 1.00 0.00 N ATOM 302 CA ALA A 25 7.684 15.299 1.419 1.00 0.00 C ATOM 303 C ALA A 25 8.556 14.513 0.445 1.00 0.00 C ATOM 304 O ALA A 25 8.458 14.688 -0.770 1.00 0.00 O ATOM 305 CB ALA A 25 8.322 16.644 1.735 1.00 0.00 C ATOM 0 H ALA A 25 7.446 15.112 3.494 1.00 0.00 H new ATOM 0 HA ALA A 25 6.718 15.471 0.944 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.485 17.196 0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.662 17.216 2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.277 16.485 2.235 1.00 0.00 H new ATOM 311 N ARG A 26 9.408 13.649 0.986 1.00 0.00 N ATOM 312 CA ARG A 26 10.299 12.839 0.164 1.00 0.00 C ATOM 313 C ARG A 26 9.617 11.541 -0.260 1.00 0.00 C ATOM 314 O ARG A 26 9.313 11.343 -1.437 1.00 0.00 O ATOM 315 CB ARG A 26 11.587 12.525 0.927 1.00 0.00 C ATOM 316 CG ARG A 26 12.669 11.897 0.063 1.00 0.00 C ATOM 317 CD ARG A 26 13.273 12.910 -0.896 1.00 0.00 C ATOM 318 NE ARG A 26 14.073 12.269 -1.937 1.00 0.00 N ATOM 319 CZ ARG A 26 14.505 12.898 -3.024 1.00 0.00 C ATOM 320 NH1 ARG A 26 14.218 14.179 -3.211 1.00 0.00 N ATOM 321 NH2 ARG A 26 15.228 12.246 -3.926 1.00 0.00 N ATOM 0 H ARG A 26 9.500 13.492 1.990 1.00 0.00 H new ATOM 0 HA ARG A 26 10.545 13.410 -0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.973 13.445 1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.356 11.851 1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.452 11.486 0.700 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.248 11.065 -0.502 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.476 13.492 -1.358 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.896 13.610 -0.339 1.00 0.00 H new ATOM 0 HE ARG A 26 14.313 11.284 -1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.664 14.684 -2.519 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.551 14.660 -4.047 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.452 11.261 -3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.559 12.730 -4.761 1.00 0.00 H new ATOM 335 N LEU A 27 9.380 10.661 0.706 1.00 0.00 N ATOM 336 CA LEU A 27 8.734 9.382 0.434 1.00 0.00 C ATOM 337 C LEU A 27 7.621 9.542 -0.597 1.00 0.00 C ATOM 338 O LEU A 27 7.108 10.641 -0.805 1.00 0.00 O ATOM 339 CB LEU A 27 8.168 8.789 1.725 1.00 0.00 C ATOM 340 CG LEU A 27 7.659 7.350 1.636 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.780 6.412 1.217 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.063 6.911 2.966 1.00 0.00 C ATOM 0 H LEU A 27 9.625 10.810 1.685 1.00 0.00 H new ATOM 0 HA LEU A 27 9.484 8.703 0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.942 8.833 2.491 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.348 9.423 2.064 1.00 0.00 H new ATOM 0 HG LEU A 27 6.876 7.309 0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.399 5.392 1.159 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.161 6.713 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.585 6.457 1.950 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.706 5.884 2.884 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.825 6.969 3.743 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.230 7.565 3.225 1.00 0.00 H new ATOM 354 N SER A 28 7.251 8.438 -1.237 1.00 0.00 N ATOM 355 CA SER A 28 6.199 8.456 -2.247 1.00 0.00 C ATOM 356 C SER A 28 5.253 7.272 -2.068 1.00 0.00 C ATOM 357 O SER A 28 5.655 6.208 -1.597 1.00 0.00 O ATOM 358 CB SER A 28 6.809 8.427 -3.650 1.00 0.00 C ATOM 359 OG SER A 28 7.610 9.573 -3.881 1.00 0.00 O ATOM 0 H SER A 28 7.664 7.520 -1.074 1.00 0.00 H new ATOM 0 HA SER A 28 5.629 9.377 -2.125 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.413 7.527 -3.769 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.014 8.379 -4.395 1.00 0.00 H new ATOM 0 HG SER A 28 7.990 9.530 -4.783 1.00 0.00 H new ATOM 365 N ILE A 29 3.994 7.467 -2.446 1.00 0.00 N ATOM 366 CA ILE A 29 2.991 6.416 -2.328 1.00 0.00 C ATOM 367 C ILE A 29 3.561 5.063 -2.740 1.00 0.00 C ATOM 368 O ILE A 29 3.323 4.051 -2.080 1.00 0.00 O ATOM 369 CB ILE A 29 1.752 6.722 -3.190 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.756 5.562 -3.121 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.161 6.990 -4.631 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.051 5.534 -1.842 1.00 0.00 C ATOM 0 H ILE A 29 3.645 8.342 -2.836 1.00 0.00 H new ATOM 0 HA ILE A 29 2.695 6.379 -1.280 1.00 0.00 H new ATOM 0 HB ILE A 29 1.268 7.616 -2.798 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.075 5.628 -3.969 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.298 4.622 -3.220 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.274 7.205 -5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.836 7.845 -4.665 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.666 6.113 -5.035 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.736 4.686 -1.862 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.621 5.437 -0.990 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.621 6.459 -1.751 1.00 0.00 H new ATOM 384 N ARG A 30 4.316 5.053 -3.833 1.00 0.00 N ATOM 385 CA ARG A 30 4.921 3.824 -4.333 1.00 0.00 C ATOM 386 C ARG A 30 5.913 3.257 -3.322 1.00 0.00 C ATOM 387 O ARG A 30 5.674 2.207 -2.724 1.00 0.00 O ATOM 388 CB ARG A 30 5.627 4.083 -5.665 1.00 0.00 C ATOM 389 CG ARG A 30 4.730 3.887 -6.877 1.00 0.00 C ATOM 390 CD ARG A 30 5.394 4.392 -8.148 1.00 0.00 C ATOM 391 NE ARG A 30 4.764 3.848 -9.348 1.00 0.00 N ATOM 392 CZ ARG A 30 5.102 4.204 -10.582 1.00 0.00 C ATOM 393 NH1 ARG A 30 6.060 5.099 -10.778 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.482 3.664 -11.624 1.00 0.00 N ATOM 0 H ARG A 30 4.524 5.882 -4.390 1.00 0.00 H new ATOM 0 HA ARG A 30 4.126 3.094 -4.487 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.013 5.102 -5.670 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.486 3.417 -5.747 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.490 2.829 -6.986 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.788 4.414 -6.723 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.345 5.481 -8.175 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.450 4.121 -8.138 1.00 0.00 H new ATOM 0 HE ARG A 30 4.023 3.156 -9.232 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.539 5.516 -9.980 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.318 5.371 -11.727 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.745 2.975 -11.478 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.743 3.939 -12.571 1.00 0.00 H new ATOM 408 N ASP A 31 7.027 3.957 -3.136 1.00 0.00 N ATOM 409 CA ASP A 31 8.055 3.524 -2.197 1.00 0.00 C ATOM 410 C ASP A 31 7.428 2.932 -0.939 1.00 0.00 C ATOM 411 O ASP A 31 8.017 2.071 -0.284 1.00 0.00 O ATOM 412 CB ASP A 31 8.964 4.697 -1.826 1.00 0.00 C ATOM 413 CG ASP A 31 9.966 5.020 -2.917 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.378 4.089 -3.640 1.00 0.00 O ATOM 415 OD2 ASP A 31 10.338 6.205 -3.047 1.00 0.00 O ATOM 0 H ASP A 31 7.241 4.827 -3.623 1.00 0.00 H new ATOM 0 HA ASP A 31 8.652 2.751 -2.681 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.353 5.577 -1.626 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.497 4.463 -0.905 1.00 0.00 H new ATOM 420 N HIS A 32 6.229 3.401 -0.605 1.00 0.00 N ATOM 421 CA HIS A 32 5.522 2.918 0.576 1.00 0.00 C ATOM 422 C HIS A 32 4.899 1.550 0.315 1.00 0.00 C ATOM 423 O HIS A 32 5.342 0.541 0.863 1.00 0.00 O ATOM 424 CB HIS A 32 4.438 3.914 0.990 1.00 0.00 C ATOM 425 CG HIS A 32 3.557 3.417 2.094 1.00 0.00 C ATOM 426 ND1 HIS A 32 4.018 3.168 3.370 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.236 3.124 2.109 1.00 0.00 C ATOM 428 CE1 HIS A 32 3.018 2.742 4.121 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.926 2.706 3.379 1.00 0.00 N ATOM 0 H HIS A 32 5.728 4.114 -1.135 1.00 0.00 H new ATOM 0 HA HIS A 32 6.244 2.820 1.387 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.912 4.844 1.305 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.822 4.149 0.122 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.553 3.204 1.276 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.083 2.470 5.164 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.002 2.415 3.698 1.00 0.00 H new ATOM 437 N ILE A 33 3.868 1.525 -0.524 1.00 0.00 N ATOM 438 CA ILE A 33 3.185 0.281 -0.857 1.00 0.00 C ATOM 439 C ILE A 33 4.184 -0.829 -1.167 1.00 0.00 C ATOM 440 O ILE A 33 3.869 -2.013 -1.050 1.00 0.00 O ATOM 441 CB ILE A 33 2.245 0.461 -2.063 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.028 0.965 -3.278 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.117 1.422 -1.717 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.162 1.217 -4.492 1.00 0.00 C ATOM 0 H ILE A 33 3.488 2.352 -0.985 1.00 0.00 H new ATOM 0 HA ILE A 33 2.595 0.002 0.016 1.00 0.00 H new ATOM 0 HB ILE A 33 1.809 -0.506 -2.312 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.543 1.888 -3.011 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.795 0.234 -3.534 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.461 1.539 -2.580 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.546 1.025 -0.878 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.535 2.391 -1.445 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.783 1.572 -5.314 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.667 0.291 -4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.411 1.970 -4.253 1.00 0.00 H new ATOM 456 N PHE A 34 5.392 -0.437 -1.560 1.00 0.00 N ATOM 457 CA PHE A 34 6.439 -1.399 -1.886 1.00 0.00 C ATOM 458 C PHE A 34 7.219 -1.797 -0.637 1.00 0.00 C ATOM 459 O PHE A 34 8.396 -2.150 -0.713 1.00 0.00 O ATOM 460 CB PHE A 34 7.391 -0.814 -2.931 1.00 0.00 C ATOM 461 CG PHE A 34 6.922 -1.010 -4.345 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.216 -2.177 -5.031 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.187 -0.027 -4.988 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.787 -2.359 -6.332 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.754 -0.204 -6.289 1.00 0.00 C ATOM 466 CZ PHE A 34 6.054 -1.372 -6.961 1.00 0.00 C ATOM 0 H PHE A 34 5.670 0.539 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 34 5.964 -2.290 -2.296 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.514 0.252 -2.742 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.372 -1.274 -2.815 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.787 -2.953 -4.544 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.950 0.888 -4.467 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.025 -3.273 -6.857 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.182 0.570 -6.779 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.716 -1.514 -7.977 1.00 0.00 H new ATOM 476 N SER A 35 6.555 -1.737 0.513 1.00 0.00 N ATOM 477 CA SER A 35 7.187 -2.086 1.780 1.00 0.00 C ATOM 478 C SER A 35 6.302 -3.032 2.585 1.00 0.00 C ATOM 479 O SER A 35 5.117 -2.771 2.789 1.00 0.00 O ATOM 480 CB SER A 35 7.478 -0.824 2.594 1.00 0.00 C ATOM 481 OG SER A 35 8.418 0.005 1.932 1.00 0.00 O ATOM 0 H SER A 35 5.580 -1.450 0.593 1.00 0.00 H new ATOM 0 HA SER A 35 8.127 -2.593 1.562 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.553 -0.271 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.861 -1.101 3.576 1.00 0.00 H new ATOM 0 HG SER A 35 7.953 0.573 1.283 1.00 0.00 H new ATOM 487 N LYS A 36 6.887 -4.135 3.042 1.00 0.00 N ATOM 488 CA LYS A 36 6.155 -5.121 3.827 1.00 0.00 C ATOM 489 C LYS A 36 5.130 -4.445 4.732 1.00 0.00 C ATOM 490 O LYS A 36 3.982 -4.880 4.816 1.00 0.00 O ATOM 491 CB LYS A 36 7.124 -5.954 4.669 1.00 0.00 C ATOM 492 CG LYS A 36 6.516 -7.240 5.203 1.00 0.00 C ATOM 493 CD LYS A 36 7.199 -7.691 6.482 1.00 0.00 C ATOM 494 CE LYS A 36 6.321 -8.646 7.276 1.00 0.00 C ATOM 495 NZ LYS A 36 7.127 -9.552 8.140 1.00 0.00 N ATOM 0 H LYS A 36 7.867 -4.368 2.882 1.00 0.00 H new ATOM 0 HA LYS A 36 5.626 -5.778 3.136 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.998 -6.199 4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.474 -5.352 5.508 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.453 -7.090 5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.599 -8.023 4.449 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.143 -8.179 6.239 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.439 -6.821 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.630 -8.074 7.895 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.718 -9.240 6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.492 -10.187 8.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.769 -10.116 7.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.684 -8.986 8.812 1.00 0.00 H new ATOM 509 N GLN A 37 5.553 -3.380 5.404 1.00 0.00 N ATOM 510 CA GLN A 37 4.671 -2.643 6.302 1.00 0.00 C ATOM 511 C GLN A 37 3.286 -2.476 5.687 1.00 0.00 C ATOM 512 O GLN A 37 2.275 -2.805 6.308 1.00 0.00 O ATOM 513 CB GLN A 37 5.267 -1.273 6.627 1.00 0.00 C ATOM 514 CG GLN A 37 4.598 -0.582 7.804 1.00 0.00 C ATOM 515 CD GLN A 37 3.216 -0.059 7.466 1.00 0.00 C ATOM 516 OE1 GLN A 37 3.070 0.888 6.694 1.00 0.00 O ATOM 517 NE2 GLN A 37 2.192 -0.676 8.044 1.00 0.00 N ATOM 0 H GLN A 37 6.501 -3.008 5.344 1.00 0.00 H new ATOM 0 HA GLN A 37 4.573 -3.215 7.224 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.329 -1.390 6.841 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.187 -0.634 5.748 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.524 -1.282 8.637 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.224 0.246 8.138 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.359 -1.457 8.678 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.238 -0.369 7.854 1.00 0.00 H new ATOM 526 N HIS A 38 3.246 -1.960 4.462 1.00 0.00 N ATOM 527 CA HIS A 38 1.984 -1.749 3.762 1.00 0.00 C ATOM 528 C HIS A 38 1.405 -3.073 3.273 1.00 0.00 C ATOM 529 O HIS A 38 0.209 -3.330 3.418 1.00 0.00 O ATOM 530 CB HIS A 38 2.184 -0.799 2.581 1.00 0.00 C ATOM 531 CG HIS A 38 1.014 -0.749 1.647 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.104 0.286 1.637 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.609 -1.614 0.688 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.812 0.056 0.712 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.528 -1.091 0.122 1.00 0.00 N ATOM 0 H HIS A 38 4.073 -1.681 3.934 1.00 0.00 H new ATOM 0 HA HIS A 38 1.279 -1.302 4.463 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.378 0.204 2.961 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.070 -1.106 2.025 1.00 0.00 H new ATOM 0 HD1 HIS A 38 0.133 1.102 2.248 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.090 -2.542 0.418 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.650 0.697 0.479 1.00 0.00 H new ATOM 543 N ILE A 39 2.260 -3.909 2.694 1.00 0.00 N ATOM 544 CA ILE A 39 1.833 -5.206 2.184 1.00 0.00 C ATOM 545 C ILE A 39 0.899 -5.903 3.167 1.00 0.00 C ATOM 546 O ILE A 39 -0.240 -6.227 2.834 1.00 0.00 O ATOM 547 CB ILE A 39 3.037 -6.123 1.899 1.00 0.00 C ATOM 548 CG1 ILE A 39 4.012 -5.438 0.938 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.568 -7.452 1.327 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.399 -5.096 -0.402 1.00 0.00 C ATOM 0 H ILE A 39 3.252 -3.711 2.566 1.00 0.00 H new ATOM 0 HA ILE A 39 1.301 -5.018 1.251 1.00 0.00 H new ATOM 0 HB ILE A 39 3.556 -6.317 2.837 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.385 -4.525 1.402 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.872 -6.089 0.780 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.431 -8.089 1.131 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.909 -7.944 2.043 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.027 -7.277 0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.147 -4.613 -1.032 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.051 -6.008 -0.886 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.557 -4.419 -0.255 1.00 0.00 H new ATOM 562 N SER A 40 1.390 -6.129 4.382 1.00 0.00 N ATOM 563 CA SER A 40 0.600 -6.789 5.415 1.00 0.00 C ATOM 564 C SER A 40 -0.789 -6.165 5.518 1.00 0.00 C ATOM 565 O SER A 40 -1.801 -6.866 5.495 1.00 0.00 O ATOM 566 CB SER A 40 1.313 -6.702 6.765 1.00 0.00 C ATOM 567 OG SER A 40 2.170 -7.813 6.962 1.00 0.00 O ATOM 0 H SER A 40 2.331 -5.865 4.675 1.00 0.00 H new ATOM 0 HA SER A 40 0.488 -7.837 5.139 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.891 -5.779 6.816 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.576 -6.661 7.567 1.00 0.00 H new ATOM 0 HG SER A 40 2.615 -7.733 7.831 1.00 0.00 H new ATOM 573 N LYS A 41 -0.829 -4.842 5.633 1.00 0.00 N ATOM 574 CA LYS A 41 -2.092 -4.121 5.739 1.00 0.00 C ATOM 575 C LYS A 41 -3.007 -4.450 4.565 1.00 0.00 C ATOM 576 O LYS A 41 -4.229 -4.496 4.710 1.00 0.00 O ATOM 577 CB LYS A 41 -1.838 -2.612 5.795 1.00 0.00 C ATOM 578 CG LYS A 41 -2.920 -1.840 6.529 1.00 0.00 C ATOM 579 CD LYS A 41 -2.762 -1.955 8.036 1.00 0.00 C ATOM 580 CE LYS A 41 -4.010 -1.480 8.765 1.00 0.00 C ATOM 581 NZ LYS A 41 -3.896 -1.666 10.238 1.00 0.00 N ATOM 0 H LYS A 41 -0.001 -4.247 5.655 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.585 -4.435 6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.880 -2.431 6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.756 -2.228 4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.881 -0.791 6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.900 -2.216 6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.555 -2.991 8.303 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.904 -1.365 8.359 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.181 -0.426 8.544 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.877 -2.028 8.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.766 -1.330 10.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.758 -2.675 10.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.084 -1.123 10.595 1.00 0.00 H new ATOM 595 N VAL A 42 -2.408 -4.681 3.400 1.00 0.00 N ATOM 596 CA VAL A 42 -3.170 -5.009 2.201 1.00 0.00 C ATOM 597 C VAL A 42 -3.777 -6.404 2.300 1.00 0.00 C ATOM 598 O VAL A 42 -4.889 -6.642 1.829 1.00 0.00 O ATOM 599 CB VAL A 42 -2.290 -4.933 0.939 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.102 -5.277 -0.300 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.663 -3.553 0.810 1.00 0.00 C ATOM 0 H VAL A 42 -1.398 -4.647 3.262 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.970 -4.273 2.123 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.487 -5.665 1.032 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.464 -5.218 -1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.498 -6.288 -0.206 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.927 -4.572 -0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.045 -3.517 -0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.449 -2.801 0.739 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.045 -3.351 1.685 1.00 0.00 H new