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 -130:sc= 1.68 USER MOD Set 1.2: A 19 CYS SG : rot 175:sc= 0.849 USER MOD Set 1.3: A 23 TYR OH : rot 0:sc= -3.36! USER MOD Set 1.4: A 32 HIS : no HE2:sc= -2.74 K(o=-12,f=-14) USER MOD Set 1.5: A 38 HIS : no HE2:sc= -8.66! C(o=-12!,f=-14!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.129 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 85:sc= 0.183 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0252 X(o=-0.025,f=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 0.546 13.443 0.739 1.00 0.00 N ATOM 143 CA PRO A 14 1.079 12.082 0.616 1.00 0.00 C ATOM 144 C PRO A 14 0.924 11.280 1.903 1.00 0.00 C ATOM 145 O PRO A 14 1.785 11.327 2.781 1.00 0.00 O ATOM 146 CB PRO A 14 2.560 12.309 0.302 1.00 0.00 C ATOM 147 CG PRO A 14 2.869 13.648 0.877 1.00 0.00 C ATOM 148 CD PRO A 14 1.611 14.460 0.735 1.00 0.00 C ATOM 0 HA PRO A 14 0.552 11.504 -0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.183 11.533 0.748 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.745 12.287 -0.772 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.164 13.565 1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.698 14.118 0.348 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.494 15.167 1.556 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.609 15.040 -0.188 1.00 0.00 H new ATOM 156 N GLU A 15 -0.178 10.544 2.007 1.00 0.00 N ATOM 157 CA GLU A 15 -0.445 9.732 3.189 1.00 0.00 C ATOM 158 C GLU A 15 -1.142 8.429 2.807 1.00 0.00 C ATOM 159 O GLU A 15 -1.564 8.249 1.664 1.00 0.00 O ATOM 160 CB GLU A 15 -1.305 10.510 4.187 1.00 0.00 C ATOM 161 CG GLU A 15 -2.762 10.629 3.771 1.00 0.00 C ATOM 162 CD GLU A 15 -3.412 11.900 4.281 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.051 12.347 5.390 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.283 12.447 3.573 1.00 0.00 O ATOM 0 H GLU A 15 -0.900 10.493 1.288 1.00 0.00 H new ATOM 0 HA GLU A 15 0.510 9.490 3.656 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.252 10.020 5.159 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.888 11.510 4.311 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.829 10.602 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.314 9.767 4.145 1.00 0.00 H new ATOM 171 N CYS A 16 -1.258 7.523 3.772 1.00 0.00 N ATOM 172 CA CYS A 16 -1.902 6.236 3.539 1.00 0.00 C ATOM 173 C CYS A 16 -3.066 6.027 4.504 1.00 0.00 C ATOM 174 O CYS A 16 -2.938 5.325 5.507 1.00 0.00 O ATOM 175 CB CYS A 16 -0.889 5.100 3.692 1.00 0.00 C ATOM 176 SG CYS A 16 -1.249 3.639 2.664 1.00 0.00 S ATOM 0 H CYS A 16 -0.914 7.656 4.723 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.292 6.232 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.102 5.475 3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.856 4.796 4.738 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.211 2.569 3.402 1.00 0.00 H new ATOM 181 N THR A 17 -4.203 6.643 4.193 1.00 0.00 N ATOM 182 CA THR A 17 -5.389 6.526 5.032 1.00 0.00 C ATOM 183 C THR A 17 -5.671 5.071 5.386 1.00 0.00 C ATOM 184 O THR A 17 -6.345 4.781 6.376 1.00 0.00 O ATOM 185 CB THR A 17 -6.628 7.123 4.338 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.785 6.943 5.162 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.857 6.469 2.984 1.00 0.00 C ATOM 0 H THR A 17 -4.327 7.228 3.366 1.00 0.00 H new ATOM 0 HA THR A 17 -5.187 7.086 5.945 1.00 0.00 H new ATOM 0 HB THR A 17 -6.454 8.188 4.185 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.568 7.326 4.715 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.737 6.907 2.513 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.986 6.633 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.012 5.398 3.119 1.00 0.00 H new ATOM 195 N LEU A 18 -5.151 4.157 4.574 1.00 0.00 N ATOM 196 CA LEU A 18 -5.346 2.730 4.803 1.00 0.00 C ATOM 197 C LEU A 18 -4.469 2.237 5.950 1.00 0.00 C ATOM 198 O LEU A 18 -4.930 1.509 6.829 1.00 0.00 O ATOM 199 CB LEU A 18 -5.031 1.942 3.530 1.00 0.00 C ATOM 200 CG LEU A 18 -4.761 0.448 3.715 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.068 -0.325 3.792 1.00 0.00 C ATOM 202 CD2 LEU A 18 -3.892 -0.081 2.584 1.00 0.00 C ATOM 0 H LEU A 18 -4.591 4.379 3.751 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.390 2.570 5.074 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.866 2.057 2.839 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.160 2.392 3.054 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.225 0.309 4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.856 -1.386 3.924 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.655 0.035 4.637 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.632 -0.179 2.871 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.710 -1.145 2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.401 0.071 1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.941 0.452 2.576 1.00 0.00 H new ATOM 214 N CYS A 19 -3.203 2.641 5.936 1.00 0.00 N ATOM 215 CA CYS A 19 -2.262 2.243 6.975 1.00 0.00 C ATOM 216 C CYS A 19 -2.028 3.383 7.963 1.00 0.00 C ATOM 217 O CYS A 19 -1.186 3.283 8.854 1.00 0.00 O ATOM 218 CB CYS A 19 -0.932 1.815 6.351 1.00 0.00 C ATOM 219 SG CYS A 19 -1.109 0.818 4.836 1.00 0.00 S ATOM 0 H CYS A 19 -2.805 3.244 5.216 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.691 1.399 7.515 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.347 2.706 6.121 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.365 1.243 7.086 1.00 0.00 H new ATOM 0 HG CYS A 19 0.065 0.596 4.323 1.00 0.00 H new ATOM 224 N GLY A 20 -2.782 4.466 7.797 1.00 0.00 N ATOM 225 CA GLY A 20 -2.642 5.609 8.681 1.00 0.00 C ATOM 226 C GLY A 20 -1.223 6.139 8.724 1.00 0.00 C ATOM 227 O GLY A 20 -0.842 6.841 9.661 1.00 0.00 O ATOM 0 H GLY A 20 -3.486 4.572 7.067 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.313 6.403 8.352 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.951 5.326 9.687 1.00 0.00 H new ATOM 231 N VAL A 21 -0.436 5.801 7.707 1.00 0.00 N ATOM 232 CA VAL A 21 0.950 6.248 7.632 1.00 0.00 C ATOM 233 C VAL A 21 1.098 7.423 6.673 1.00 0.00 C ATOM 234 O VAL A 21 0.803 7.309 5.483 1.00 0.00 O ATOM 235 CB VAL A 21 1.883 5.109 7.179 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.335 5.561 7.213 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.679 3.876 8.047 1.00 0.00 C ATOM 0 H VAL A 21 -0.735 5.219 6.924 1.00 0.00 H new ATOM 0 HA VAL A 21 1.235 6.564 8.635 1.00 0.00 H new ATOM 0 HB VAL A 21 1.634 4.847 6.151 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.978 4.743 6.890 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.467 6.412 6.545 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.602 5.853 8.229 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.346 3.081 7.713 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.899 4.122 9.086 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.645 3.540 7.965 1.00 0.00 H new ATOM 247 N LYS A 22 1.558 8.554 7.198 1.00 0.00 N ATOM 248 CA LYS A 22 1.748 9.752 6.389 1.00 0.00 C ATOM 249 C LYS A 22 3.167 9.814 5.832 1.00 0.00 C ATOM 250 O LYS A 22 4.123 10.055 6.569 1.00 0.00 O ATOM 251 CB LYS A 22 1.460 11.004 7.220 1.00 0.00 C ATOM 252 CG LYS A 22 1.218 12.248 6.383 1.00 0.00 C ATOM 253 CD LYS A 22 0.898 13.452 7.252 1.00 0.00 C ATOM 254 CE LYS A 22 2.163 14.104 7.789 1.00 0.00 C ATOM 255 NZ LYS A 22 1.865 15.347 8.553 1.00 0.00 N ATOM 0 H LYS A 22 1.806 8.666 8.181 1.00 0.00 H new ATOM 0 HA LYS A 22 1.050 9.709 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.586 10.822 7.845 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.300 11.186 7.891 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.101 12.459 5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.395 12.068 5.692 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.330 14.180 6.672 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.265 13.144 8.084 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.689 13.399 8.433 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.831 14.339 6.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.753 15.761 8.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.385 16.030 7.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.249 15.120 9.359 1.00 0.00 H new ATOM 269 N TYR A 23 3.295 9.595 4.529 1.00 0.00 N ATOM 270 CA TYR A 23 4.598 9.625 3.874 1.00 0.00 C ATOM 271 C TYR A 23 5.276 10.977 4.071 1.00 0.00 C ATOM 272 O TYR A 23 4.612 11.993 4.278 1.00 0.00 O ATOM 273 CB TYR A 23 4.448 9.330 2.380 1.00 0.00 C ATOM 274 CG TYR A 23 3.317 8.379 2.061 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.233 7.137 2.678 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.332 8.722 1.143 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.202 6.264 2.389 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.297 7.856 0.849 1.00 0.00 C ATOM 279 CZ TYR A 23 1.236 6.628 1.474 1.00 0.00 C ATOM 280 OH TYR A 23 0.207 5.763 1.183 1.00 0.00 O ATOM 0 H TYR A 23 2.513 9.395 3.905 1.00 0.00 H new ATOM 0 HA TYR A 23 5.223 8.856 4.329 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.284 10.267 1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.381 8.910 2.006 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.987 6.849 3.396 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.376 9.682 0.651 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.153 5.302 2.877 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.539 8.139 0.133 1.00 0.00 H new ATOM 0 HH TYR A 23 0.311 4.942 1.708 1.00 0.00 H new ATOM 290 N SER A 24 6.604 10.981 4.006 1.00 0.00 N ATOM 291 CA SER A 24 7.374 12.207 4.180 1.00 0.00 C ATOM 292 C SER A 24 7.563 12.924 2.847 1.00 0.00 C ATOM 293 O SER A 24 7.582 12.296 1.789 1.00 0.00 O ATOM 294 CB SER A 24 8.737 11.893 4.802 1.00 0.00 C ATOM 295 OG SER A 24 9.483 11.015 3.978 1.00 0.00 O ATOM 0 H SER A 24 7.169 10.149 3.834 1.00 0.00 H new ATOM 0 HA SER A 24 6.819 12.864 4.850 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.294 12.818 4.951 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.597 11.443 5.785 1.00 0.00 H new ATOM 0 HG SER A 24 10.350 10.831 4.396 1.00 0.00 H new ATOM 301 N ALA A 25 7.704 14.244 2.907 1.00 0.00 N ATOM 302 CA ALA A 25 7.894 15.047 1.706 1.00 0.00 C ATOM 303 C ALA A 25 8.717 14.294 0.666 1.00 0.00 C ATOM 304 O ALA A 25 8.522 14.467 -0.537 1.00 0.00 O ATOM 305 CB ALA A 25 8.563 16.369 2.055 1.00 0.00 C ATOM 0 H ALA A 25 7.690 14.780 3.775 1.00 0.00 H new ATOM 0 HA ALA A 25 6.913 15.251 1.277 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.699 16.959 1.148 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.936 16.920 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.534 16.176 2.511 1.00 0.00 H new ATOM 311 N ARG A 26 9.637 13.460 1.138 1.00 0.00 N ATOM 312 CA ARG A 26 10.491 12.682 0.248 1.00 0.00 C ATOM 313 C ARG A 26 9.797 11.392 -0.180 1.00 0.00 C ATOM 314 O ARG A 26 9.610 11.142 -1.372 1.00 0.00 O ATOM 315 CB ARG A 26 11.818 12.356 0.936 1.00 0.00 C ATOM 316 CG ARG A 26 12.915 11.932 -0.027 1.00 0.00 C ATOM 317 CD ARG A 26 14.260 11.826 0.674 1.00 0.00 C ATOM 318 NE ARG A 26 14.360 10.617 1.488 1.00 0.00 N ATOM 319 CZ ARG A 26 15.284 10.437 2.426 1.00 0.00 C ATOM 320 NH1 ARG A 26 16.182 11.382 2.666 1.00 0.00 N ATOM 321 NH2 ARG A 26 15.309 9.309 3.125 1.00 0.00 N ATOM 0 H ARG A 26 9.810 13.305 2.131 1.00 0.00 H new ATOM 0 HA ARG A 26 10.688 13.281 -0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.153 13.231 1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.655 11.559 1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.659 10.971 -0.472 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.984 12.652 -0.842 1.00 0.00 H new ATOM 0 HD2 ARG A 26 15.057 11.829 -0.069 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.409 12.702 1.306 1.00 0.00 H new ATOM 0 HE ARG A 26 13.684 9.870 1.328 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.165 12.250 2.130 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.890 11.241 3.387 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.619 8.580 2.942 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.018 9.171 3.845 1.00 0.00 H new ATOM 335 N LEU A 27 9.419 10.577 0.798 1.00 0.00 N ATOM 336 CA LEU A 27 8.746 9.312 0.522 1.00 0.00 C ATOM 337 C LEU A 27 7.621 9.503 -0.490 1.00 0.00 C ATOM 338 O LEU A 27 7.129 10.614 -0.684 1.00 0.00 O ATOM 339 CB LEU A 27 8.189 8.716 1.816 1.00 0.00 C ATOM 340 CG LEU A 27 7.686 7.275 1.729 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.807 6.344 1.292 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.111 6.829 3.065 1.00 0.00 C ATOM 0 H LEU A 27 9.567 10.769 1.789 1.00 0.00 H new ATOM 0 HA LEU A 27 9.477 8.624 0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.967 8.763 2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.368 9.346 2.159 1.00 0.00 H new ATOM 0 HG LEU A 27 6.893 7.232 0.982 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.431 5.323 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.173 6.650 0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.622 6.391 2.015 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.758 5.801 2.984 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.884 6.888 3.832 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.279 7.478 3.338 1.00 0.00 H new ATOM 354 N SER A 28 7.218 8.410 -1.131 1.00 0.00 N ATOM 355 CA SER A 28 6.151 8.457 -2.124 1.00 0.00 C ATOM 356 C SER A 28 5.178 7.298 -1.932 1.00 0.00 C ATOM 357 O SER A 28 5.543 6.249 -1.401 1.00 0.00 O ATOM 358 CB SER A 28 6.739 8.416 -3.536 1.00 0.00 C ATOM 359 OG SER A 28 7.636 9.493 -3.747 1.00 0.00 O ATOM 0 H SER A 28 7.614 7.482 -0.980 1.00 0.00 H new ATOM 0 HA SER A 28 5.605 9.391 -1.992 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.259 7.470 -3.689 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.934 8.460 -4.270 1.00 0.00 H new ATOM 0 HG SER A 28 7.999 9.443 -4.656 1.00 0.00 H new ATOM 365 N ILE A 29 3.939 7.495 -2.369 1.00 0.00 N ATOM 366 CA ILE A 29 2.913 6.467 -2.246 1.00 0.00 C ATOM 367 C ILE A 29 3.455 5.100 -2.650 1.00 0.00 C ATOM 368 O ILE A 29 3.222 4.102 -1.967 1.00 0.00 O ATOM 369 CB ILE A 29 1.681 6.794 -3.110 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.610 5.715 -2.940 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.080 6.927 -4.572 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.104 5.777 -1.608 1.00 0.00 C ATOM 0 H ILE A 29 3.621 8.357 -2.812 1.00 0.00 H new ATOM 0 HA ILE A 29 2.615 6.443 -1.198 1.00 0.00 H new ATOM 0 HB ILE A 29 1.266 7.746 -2.779 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.123 5.813 -3.741 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.073 4.734 -3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.199 7.158 -5.170 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.811 7.729 -4.678 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.517 5.990 -4.917 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.849 4.983 -1.557 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.618 5.649 -0.802 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.596 6.744 -1.504 1.00 0.00 H new ATOM 384 N ARG A 30 4.179 5.062 -3.764 1.00 0.00 N ATOM 385 CA ARG A 30 4.755 3.817 -4.259 1.00 0.00 C ATOM 386 C ARG A 30 5.760 3.249 -3.262 1.00 0.00 C ATOM 387 O ARG A 30 5.537 2.189 -2.676 1.00 0.00 O ATOM 388 CB ARG A 30 5.435 4.047 -5.610 1.00 0.00 C ATOM 389 CG ARG A 30 4.493 3.915 -6.796 1.00 0.00 C ATOM 390 CD ARG A 30 5.076 4.557 -8.044 1.00 0.00 C ATOM 391 NE ARG A 30 5.189 6.007 -7.912 1.00 0.00 N ATOM 392 CZ ARG A 30 5.284 6.834 -8.947 1.00 0.00 C ATOM 393 NH1 ARG A 30 5.279 6.357 -10.184 1.00 0.00 N ATOM 394 NH2 ARG A 30 5.383 8.142 -8.746 1.00 0.00 N ATOM 0 H ARG A 30 4.381 5.879 -4.341 1.00 0.00 H new ATOM 0 HA ARG A 30 3.947 3.096 -4.384 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.880 5.042 -5.619 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.250 3.333 -5.723 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.293 2.861 -6.987 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.538 4.383 -6.557 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.060 4.133 -8.243 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.447 4.319 -8.902 1.00 0.00 H new ATOM 0 HE ARG A 30 5.195 6.407 -6.974 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.202 5.352 -10.343 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.352 6.995 -10.977 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.386 8.513 -7.796 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.456 8.776 -9.542 1.00 0.00 H new ATOM 408 N ASP A 31 6.867 3.960 -3.074 1.00 0.00 N ATOM 409 CA ASP A 31 7.906 3.527 -2.148 1.00 0.00 C ATOM 410 C ASP A 31 7.294 2.939 -0.880 1.00 0.00 C ATOM 411 O ASP A 31 7.906 2.106 -0.211 1.00 0.00 O ATOM 412 CB ASP A 31 8.821 4.699 -1.791 1.00 0.00 C ATOM 413 CG ASP A 31 9.789 5.040 -2.907 1.00 0.00 C ATOM 414 OD1 ASP A 31 9.468 4.749 -4.078 1.00 0.00 O ATOM 415 OD2 ASP A 31 10.867 5.596 -2.610 1.00 0.00 O ATOM 0 H ASP A 31 7.067 4.839 -3.551 1.00 0.00 H new ATOM 0 HA ASP A 31 8.495 2.752 -2.638 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.213 5.574 -1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.382 4.456 -0.889 1.00 0.00 H new ATOM 420 N HIS A 32 6.082 3.378 -0.555 1.00 0.00 N ATOM 421 CA HIS A 32 5.387 2.896 0.633 1.00 0.00 C ATOM 422 C HIS A 32 4.757 1.530 0.376 1.00 0.00 C ATOM 423 O HIS A 32 5.133 0.536 0.998 1.00 0.00 O ATOM 424 CB HIS A 32 4.311 3.894 1.061 1.00 0.00 C ATOM 425 CG HIS A 32 3.437 3.394 2.168 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.883 3.225 3.462 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.134 3.027 2.170 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.893 2.774 4.212 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.820 2.645 3.452 1.00 0.00 N ATOM 0 H HIS A 32 5.561 4.067 -1.098 1.00 0.00 H new ATOM 0 HA HIS A 32 6.118 2.795 1.436 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.791 4.820 1.378 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.689 4.137 0.199 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.830 3.418 3.789 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.466 3.033 1.322 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.951 2.549 5.267 1.00 0.00 H new ATOM 437 N ILE A 33 3.798 1.490 -0.543 1.00 0.00 N ATOM 438 CA ILE A 33 3.117 0.246 -0.881 1.00 0.00 C ATOM 439 C ILE A 33 4.114 -0.837 -1.278 1.00 0.00 C ATOM 440 O ILE A 33 3.785 -2.023 -1.295 1.00 0.00 O ATOM 441 CB ILE A 33 2.112 0.449 -2.030 1.00 0.00 C ATOM 442 CG1 ILE A 33 2.853 0.685 -3.348 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.184 1.614 -1.723 1.00 0.00 C ATOM 444 CD1 ILE A 33 1.933 0.967 -4.516 1.00 0.00 C ATOM 0 H ILE A 33 3.475 2.304 -1.066 1.00 0.00 H new ATOM 0 HA ILE A 33 2.577 -0.071 0.012 1.00 0.00 H new ATOM 0 HB ILE A 33 1.509 -0.454 -2.129 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.538 1.524 -3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.459 -0.191 -3.577 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.480 1.744 -2.545 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.635 1.410 -0.804 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.771 2.524 -1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.526 1.124 -5.417 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.264 0.119 -4.665 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.345 1.861 -4.308 1.00 0.00 H new ATOM 456 N PHE A 34 5.336 -0.421 -1.595 1.00 0.00 N ATOM 457 CA PHE A 34 6.383 -1.355 -1.991 1.00 0.00 C ATOM 458 C PHE A 34 7.187 -1.817 -0.779 1.00 0.00 C ATOM 459 O PHE A 34 8.352 -2.197 -0.902 1.00 0.00 O ATOM 460 CB PHE A 34 7.314 -0.706 -3.018 1.00 0.00 C ATOM 461 CG PHE A 34 6.804 -0.792 -4.428 1.00 0.00 C ATOM 462 CD1 PHE A 34 6.833 -1.994 -5.117 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.296 0.328 -5.065 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.366 -2.076 -6.415 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.826 0.252 -6.363 1.00 0.00 C ATOM 466 CZ PHE A 34 5.861 -0.952 -7.038 1.00 0.00 C ATOM 0 H PHE A 34 5.625 0.557 -1.585 1.00 0.00 H new ATOM 0 HA PHE A 34 5.907 -2.225 -2.442 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.457 0.342 -2.755 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.292 -1.185 -2.964 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.225 -2.877 -4.634 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.267 1.272 -4.541 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.396 -3.018 -6.942 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.432 1.133 -6.848 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.494 -1.014 -8.052 1.00 0.00 H new ATOM 476 N SER A 35 6.557 -1.780 0.390 1.00 0.00 N ATOM 477 CA SER A 35 7.214 -2.190 1.626 1.00 0.00 C ATOM 478 C SER A 35 6.332 -3.153 2.416 1.00 0.00 C ATOM 479 O SER A 35 5.136 -2.919 2.589 1.00 0.00 O ATOM 480 CB SER A 35 7.547 -0.967 2.481 1.00 0.00 C ATOM 481 OG SER A 35 8.477 -0.123 1.824 1.00 0.00 O ATOM 0 H SER A 35 5.592 -1.470 0.508 1.00 0.00 H new ATOM 0 HA SER A 35 8.139 -2.704 1.364 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.635 -0.410 2.696 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.957 -1.289 3.438 1.00 0.00 H new ATOM 0 HG SER A 35 7.999 0.480 1.217 1.00 0.00 H new ATOM 487 N LYS A 36 6.933 -4.237 2.895 1.00 0.00 N ATOM 488 CA LYS A 36 6.205 -5.237 3.668 1.00 0.00 C ATOM 489 C LYS A 36 5.214 -4.573 4.619 1.00 0.00 C ATOM 490 O LYS A 36 4.064 -4.998 4.726 1.00 0.00 O ATOM 491 CB LYS A 36 7.182 -6.109 4.460 1.00 0.00 C ATOM 492 CG LYS A 36 6.514 -7.261 5.191 1.00 0.00 C ATOM 493 CD LYS A 36 6.081 -6.857 6.590 1.00 0.00 C ATOM 494 CE LYS A 36 4.907 -7.694 7.073 1.00 0.00 C ATOM 495 NZ LYS A 36 5.354 -8.974 7.688 1.00 0.00 N ATOM 0 H LYS A 36 7.922 -4.446 2.762 1.00 0.00 H new ATOM 0 HA LYS A 36 5.649 -5.865 2.972 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.933 -6.509 3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.707 -5.486 5.184 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.647 -7.599 4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.203 -8.103 5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.918 -6.971 7.278 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.805 -5.803 6.596 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.330 -7.124 7.801 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.243 -7.906 6.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.524 -9.516 8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.883 -9.530 6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.967 -8.772 8.503 1.00 0.00 H new ATOM 509 N GLN A 37 5.668 -3.529 5.306 1.00 0.00 N ATOM 510 CA GLN A 37 4.820 -2.807 6.247 1.00 0.00 C ATOM 511 C GLN A 37 3.419 -2.610 5.677 1.00 0.00 C ATOM 512 O GLN A 37 2.429 -3.028 6.277 1.00 0.00 O ATOM 513 CB GLN A 37 5.440 -1.451 6.588 1.00 0.00 C ATOM 514 CG GLN A 37 6.667 -1.551 7.480 1.00 0.00 C ATOM 515 CD GLN A 37 7.033 -0.226 8.119 1.00 0.00 C ATOM 516 OE1 GLN A 37 8.094 0.337 7.846 1.00 0.00 O ATOM 517 NE2 GLN A 37 6.155 0.281 8.976 1.00 0.00 N ATOM 0 H GLN A 37 6.618 -3.165 5.228 1.00 0.00 H new ATOM 0 HA GLN A 37 4.742 -3.402 7.157 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.714 -0.943 5.663 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.691 -0.832 7.082 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.484 -2.289 8.261 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.511 -1.912 6.892 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.288 -0.219 9.173 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.347 1.170 9.437 1.00 0.00 H new ATOM 526 N HIS A 38 3.344 -1.971 4.514 1.00 0.00 N ATOM 527 CA HIS A 38 2.064 -1.718 3.862 1.00 0.00 C ATOM 528 C HIS A 38 1.448 -3.018 3.351 1.00 0.00 C ATOM 529 O HIS A 38 0.242 -3.233 3.472 1.00 0.00 O ATOM 530 CB HIS A 38 2.242 -0.735 2.704 1.00 0.00 C ATOM 531 CG HIS A 38 1.062 -0.673 1.784 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.151 0.362 1.797 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.647 -1.526 0.818 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.774 0.143 0.880 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.496 -0.996 0.271 1.00 0.00 N ATOM 0 H HIS A 38 4.154 -1.619 4.004 1.00 0.00 H new ATOM 0 HA HIS A 38 1.390 -1.281 4.599 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.430 0.260 3.108 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.125 -1.018 2.131 1.00 0.00 H new ATOM 0 HD1 HIS A 38 0.186 1.171 2.418 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.125 -2.451 0.531 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.615 0.786 0.665 1.00 0.00 H new ATOM 543 N ILE A 39 2.284 -3.878 2.781 1.00 0.00 N ATOM 544 CA ILE A 39 1.822 -5.156 2.253 1.00 0.00 C ATOM 545 C ILE A 39 0.902 -5.860 3.244 1.00 0.00 C ATOM 546 O ILE A 39 -0.225 -6.226 2.910 1.00 0.00 O ATOM 547 CB ILE A 39 3.002 -6.086 1.915 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.920 -5.427 0.883 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.492 -7.423 1.400 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.224 -5.088 -0.416 1.00 0.00 C ATOM 0 H ILE A 39 3.285 -3.714 2.673 1.00 0.00 H new ATOM 0 HA ILE A 39 1.269 -4.938 1.339 1.00 0.00 H new ATOM 0 HB ILE A 39 3.577 -6.264 2.824 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.338 -4.516 1.310 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.756 -6.094 0.674 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.338 -8.069 1.165 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.875 -7.896 2.164 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.897 -7.264 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.935 -4.624 -1.100 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.830 -5.999 -0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.405 -4.396 -0.220 1.00 0.00 H new ATOM 562 N SER A 40 1.390 -6.046 4.467 1.00 0.00 N ATOM 563 CA SER A 40 0.613 -6.708 5.508 1.00 0.00 C ATOM 564 C SER A 40 -0.815 -6.173 5.543 1.00 0.00 C ATOM 565 O SER A 40 -1.778 -6.927 5.399 1.00 0.00 O ATOM 566 CB SER A 40 1.277 -6.513 6.872 1.00 0.00 C ATOM 567 OG SER A 40 0.419 -6.929 7.921 1.00 0.00 O ATOM 0 H SER A 40 2.320 -5.747 4.761 1.00 0.00 H new ATOM 0 HA SER A 40 0.578 -7.773 5.279 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.207 -7.080 6.912 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.538 -5.463 7.006 1.00 0.00 H new ATOM 0 HG SER A 40 0.867 -6.796 8.782 1.00 0.00 H new ATOM 573 N LYS A 41 -0.945 -4.865 5.735 1.00 0.00 N ATOM 574 CA LYS A 41 -2.255 -4.225 5.788 1.00 0.00 C ATOM 575 C LYS A 41 -3.106 -4.626 4.588 1.00 0.00 C ATOM 576 O LYS A 41 -4.297 -4.906 4.724 1.00 0.00 O ATOM 577 CB LYS A 41 -2.100 -2.703 5.832 1.00 0.00 C ATOM 578 CG LYS A 41 -3.294 -1.987 6.440 1.00 0.00 C ATOM 579 CD LYS A 41 -3.323 -2.137 7.951 1.00 0.00 C ATOM 580 CE LYS A 41 -4.722 -1.916 8.506 1.00 0.00 C ATOM 581 NZ LYS A 41 -4.770 -2.111 9.982 1.00 0.00 N ATOM 0 H LYS A 41 -0.159 -4.226 5.857 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.759 -4.559 6.695 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.207 -2.454 6.405 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.942 -2.333 4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.257 -0.929 6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.215 -2.388 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.974 -3.133 8.226 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.634 -1.423 8.402 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.054 -0.907 8.262 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.416 -2.605 8.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.740 -1.952 10.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.477 -3.082 10.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.127 -1.436 10.442 1.00 0.00 H new ATOM 595 N VAL A 42 -2.486 -4.653 3.412 1.00 0.00 N ATOM 596 CA VAL A 42 -3.187 -5.022 2.187 1.00 0.00 C ATOM 597 C VAL A 42 -3.626 -6.482 2.225 1.00 0.00 C ATOM 598 O VAL A 42 -4.589 -6.868 1.562 1.00 0.00 O ATOM 599 CB VAL A 42 -2.304 -4.795 0.946 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.064 -5.153 -0.322 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.816 -3.355 0.896 1.00 0.00 C ATOM 0 H VAL A 42 -1.501 -4.424 3.282 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.067 -4.382 2.120 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.434 -5.447 1.016 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.424 -4.986 -1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.360 -6.202 -0.285 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.953 -4.528 -0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.193 -3.212 0.013 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.672 -2.682 0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.232 -3.137 1.790 1.00 0.00 H new