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= 1.07 USER MOD Set 1.2: A 19 CYS SG : rot 140:sc= 0.752 USER MOD Set 1.3: A 23 TYR OH : rot -2:sc= -2.53! USER MOD Set 1.4: A 32 HIS : no HE2:sc= -2.87 K(o=-9.7,f=-11) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -6.12! C(o=-9.7!,f=-11!) USER MOD Single : A 17 THR OG1 : rot -26:sc= 0.127 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 81:sc= 0.252 USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.0333 (180deg=-0.264) USER MOD Single : A 37 GLN : amide:sc= -0.0203 X(o=-0.02,f=-0.47) 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 0.325 13.497 0.646 1.00 0.00 N ATOM 143 CA PRO A 14 0.773 12.121 0.416 1.00 0.00 C ATOM 144 C PRO A 14 0.768 11.288 1.694 1.00 0.00 C ATOM 145 O PRO A 14 1.747 11.275 2.439 1.00 0.00 O ATOM 146 CB PRO A 14 2.202 12.295 -0.103 1.00 0.00 C ATOM 147 CG PRO A 14 2.650 13.603 0.451 1.00 0.00 C ATOM 148 CD PRO A 14 1.422 14.470 0.511 1.00 0.00 C ATOM 0 HA PRO A 14 0.117 11.589 -0.273 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.846 11.482 0.232 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.230 12.296 -1.193 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.088 13.478 1.441 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.415 14.053 -0.182 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.456 15.157 1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.313 15.076 -0.388 1.00 0.00 H new ATOM 156 N GLU A 15 -0.339 10.595 1.939 1.00 0.00 N ATOM 157 CA GLU A 15 -0.469 9.760 3.128 1.00 0.00 C ATOM 158 C GLU A 15 -1.183 8.452 2.798 1.00 0.00 C ATOM 159 O GLU A 15 -1.643 8.249 1.674 1.00 0.00 O ATOM 160 CB GLU A 15 -1.233 10.509 4.222 1.00 0.00 C ATOM 161 CG GLU A 15 -2.728 10.598 3.968 1.00 0.00 C ATOM 162 CD GLU A 15 -3.347 11.850 4.560 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.438 11.936 5.802 1.00 0.00 O ATOM 164 OE2 GLU A 15 -3.739 12.744 3.781 1.00 0.00 O ATOM 0 H GLU A 15 -1.158 10.595 1.331 1.00 0.00 H new ATOM 0 HA GLU A 15 0.533 9.526 3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.064 10.011 5.177 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.828 11.517 4.312 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.912 10.579 2.894 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.217 9.721 4.391 1.00 0.00 H new ATOM 171 N CYS A 16 -1.270 7.568 3.786 1.00 0.00 N ATOM 172 CA CYS A 16 -1.925 6.278 3.603 1.00 0.00 C ATOM 173 C CYS A 16 -3.010 6.065 4.655 1.00 0.00 C ATOM 174 O CYS A 16 -2.782 5.417 5.677 1.00 0.00 O ATOM 175 CB CYS A 16 -0.899 5.146 3.677 1.00 0.00 C ATOM 176 SG CYS A 16 -1.364 3.658 2.734 1.00 0.00 S ATOM 0 H CYS A 16 -0.895 7.721 4.722 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.392 6.272 2.618 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.058 5.513 3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.753 4.870 4.721 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.234 2.608 3.489 1.00 0.00 H new ATOM 181 N THR A 17 -4.192 6.616 4.397 1.00 0.00 N ATOM 182 CA THR A 17 -5.313 6.487 5.321 1.00 0.00 C ATOM 183 C THR A 17 -5.570 5.027 5.673 1.00 0.00 C ATOM 184 O THR A 17 -6.225 4.725 6.672 1.00 0.00 O ATOM 185 CB THR A 17 -6.599 7.096 4.731 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.678 6.958 5.663 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.966 6.419 3.419 1.00 0.00 C ATOM 0 H THR A 17 -4.398 7.156 3.556 1.00 0.00 H new ATOM 0 HA THR A 17 -5.043 7.033 6.225 1.00 0.00 H new ATOM 0 HB THR A 17 -6.419 8.153 4.538 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.507 6.192 6.250 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.877 6.866 3.021 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.155 6.550 2.703 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.129 5.355 3.592 1.00 0.00 H new ATOM 195 N LEU A 18 -5.051 4.124 4.849 1.00 0.00 N ATOM 196 CA LEU A 18 -5.224 2.693 5.075 1.00 0.00 C ATOM 197 C LEU A 18 -4.281 2.196 6.165 1.00 0.00 C ATOM 198 O LEU A 18 -4.689 1.465 7.069 1.00 0.00 O ATOM 199 CB LEU A 18 -4.977 1.919 3.779 1.00 0.00 C ATOM 200 CG LEU A 18 -4.690 0.425 3.934 1.00 0.00 C ATOM 201 CD1 LEU A 18 -5.977 -0.341 4.199 1.00 0.00 C ATOM 202 CD2 LEU A 18 -3.992 -0.116 2.695 1.00 0.00 C ATOM 0 H LEU A 18 -4.507 4.357 4.018 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.250 2.523 5.403 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.850 2.036 3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.136 2.378 3.260 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.027 0.289 4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.753 -1.402 4.307 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.438 0.027 5.116 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.664 -0.198 3.365 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.796 -1.180 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.630 0.033 1.824 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.049 0.412 2.549 1.00 0.00 H new ATOM 214 N CYS A 19 -3.017 2.598 6.077 1.00 0.00 N ATOM 215 CA CYS A 19 -2.015 2.196 7.056 1.00 0.00 C ATOM 216 C CYS A 19 -1.767 3.309 8.069 1.00 0.00 C ATOM 217 O CYS A 19 -0.927 3.178 8.958 1.00 0.00 O ATOM 218 CB CYS A 19 -0.706 1.827 6.356 1.00 0.00 C ATOM 219 SG CYS A 19 -0.916 0.726 4.920 1.00 0.00 S ATOM 0 H CYS A 19 -2.663 3.203 5.336 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.393 1.323 7.588 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.210 2.741 6.030 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.045 1.345 7.076 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.121 1.104 3.963 1.00 0.00 H new ATOM 224 N GLY A 20 -2.505 4.406 7.928 1.00 0.00 N ATOM 225 CA GLY A 20 -2.351 5.527 8.837 1.00 0.00 C ATOM 226 C GLY A 20 -0.953 6.112 8.804 1.00 0.00 C ATOM 227 O GLY A 20 -0.517 6.753 9.760 1.00 0.00 O ATOM 0 H GLY A 20 -3.207 4.538 7.200 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.072 6.302 8.578 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.582 5.203 9.852 1.00 0.00 H new ATOM 231 N VAL A 21 -0.246 5.890 7.700 1.00 0.00 N ATOM 232 CA VAL A 21 1.111 6.400 7.546 1.00 0.00 C ATOM 233 C VAL A 21 1.152 7.566 6.565 1.00 0.00 C ATOM 234 O VAL A 21 0.717 7.445 5.420 1.00 0.00 O ATOM 235 CB VAL A 21 2.072 5.299 7.057 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.514 5.773 7.143 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.872 4.023 7.861 1.00 0.00 C ATOM 0 H VAL A 21 -0.591 5.360 6.899 1.00 0.00 H new ATOM 0 HA VAL A 21 1.433 6.744 8.529 1.00 0.00 H new ATOM 0 HB VAL A 21 1.848 5.082 6.013 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.178 4.983 6.794 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.644 6.658 6.520 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.755 6.019 8.177 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.558 3.256 7.503 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.068 4.222 8.915 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.846 3.675 7.743 1.00 0.00 H new ATOM 247 N LYS A 22 1.678 8.698 7.022 1.00 0.00 N ATOM 248 CA LYS A 22 1.779 9.888 6.186 1.00 0.00 C ATOM 249 C LYS A 22 3.159 9.986 5.543 1.00 0.00 C ATOM 250 O LYS A 22 4.146 10.294 6.212 1.00 0.00 O ATOM 251 CB LYS A 22 1.500 11.144 7.015 1.00 0.00 C ATOM 252 CG LYS A 22 1.276 12.389 6.175 1.00 0.00 C ATOM 253 CD LYS A 22 1.522 13.655 6.979 1.00 0.00 C ATOM 254 CE LYS A 22 2.976 14.093 6.900 1.00 0.00 C ATOM 255 NZ LYS A 22 3.297 15.136 7.913 1.00 0.00 N ATOM 0 H LYS A 22 2.041 8.816 7.968 1.00 0.00 H new ATOM 0 HA LYS A 22 1.034 9.810 5.394 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.621 10.972 7.636 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.338 11.317 7.690 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.940 12.371 5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.255 12.392 5.792 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.880 14.454 6.607 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.249 13.485 8.020 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.624 13.229 7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.185 14.479 5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.297 15.408 7.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.697 15.970 7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.122 14.759 8.866 1.00 0.00 H new ATOM 269 N TYR A 23 3.220 9.724 4.242 1.00 0.00 N ATOM 270 CA TYR A 23 4.480 9.782 3.510 1.00 0.00 C ATOM 271 C TYR A 23 5.152 11.140 3.689 1.00 0.00 C ATOM 272 O TYR A 23 4.488 12.176 3.714 1.00 0.00 O ATOM 273 CB TYR A 23 4.242 9.511 2.023 1.00 0.00 C ATOM 274 CG TYR A 23 3.174 8.474 1.760 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.095 7.319 2.529 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.244 8.648 0.743 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.121 6.368 2.292 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.266 7.704 0.499 1.00 0.00 C ATOM 279 CZ TYR A 23 1.208 6.566 1.276 1.00 0.00 C ATOM 280 OH TYR A 23 0.236 5.622 1.036 1.00 0.00 O ATOM 0 H TYR A 23 2.413 9.470 3.673 1.00 0.00 H new ATOM 0 HA TYR A 23 5.141 9.014 3.912 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.960 10.443 1.533 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.176 9.182 1.568 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.807 7.162 3.326 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.287 9.538 0.132 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.074 5.475 2.898 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.551 7.856 -0.296 1.00 0.00 H new ATOM 0 HH TYR A 23 0.355 4.867 1.649 1.00 0.00 H new ATOM 290 N SER A 24 6.476 11.125 3.814 1.00 0.00 N ATOM 291 CA SER A 24 7.240 12.354 3.995 1.00 0.00 C ATOM 292 C SER A 24 7.375 13.108 2.675 1.00 0.00 C ATOM 293 O SER A 24 7.347 12.510 1.600 1.00 0.00 O ATOM 294 CB SER A 24 8.626 12.039 4.560 1.00 0.00 C ATOM 295 OG SER A 24 9.364 13.226 4.791 1.00 0.00 O ATOM 0 H SER A 24 7.041 10.276 3.793 1.00 0.00 H new ATOM 0 HA SER A 24 6.703 12.987 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.524 11.483 5.492 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.169 11.399 3.864 1.00 0.00 H new ATOM 0 HG SER A 24 10.245 12.998 5.154 1.00 0.00 H new ATOM 301 N ALA A 25 7.523 14.426 2.767 1.00 0.00 N ATOM 302 CA ALA A 25 7.665 15.263 1.582 1.00 0.00 C ATOM 303 C ALA A 25 8.453 14.543 0.493 1.00 0.00 C ATOM 304 O ALA A 25 8.227 14.761 -0.698 1.00 0.00 O ATOM 305 CB ALA A 25 8.340 16.578 1.942 1.00 0.00 C ATOM 0 H ALA A 25 7.548 14.937 3.650 1.00 0.00 H new ATOM 0 HA ALA A 25 6.668 15.473 1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.439 17.193 1.047 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.737 17.106 2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.328 16.378 2.357 1.00 0.00 H new ATOM 311 N ARG A 26 9.379 13.685 0.908 1.00 0.00 N ATOM 312 CA ARG A 26 10.202 12.934 -0.033 1.00 0.00 C ATOM 313 C ARG A 26 9.516 11.633 -0.438 1.00 0.00 C ATOM 314 O ARG A 26 9.198 11.425 -1.610 1.00 0.00 O ATOM 315 CB ARG A 26 11.570 12.632 0.582 1.00 0.00 C ATOM 316 CG ARG A 26 12.485 11.833 -0.332 1.00 0.00 C ATOM 317 CD ARG A 26 13.940 11.948 0.097 1.00 0.00 C ATOM 318 NE ARG A 26 14.428 13.322 0.012 1.00 0.00 N ATOM 319 CZ ARG A 26 15.712 13.638 -0.122 1.00 0.00 C ATOM 320 NH1 ARG A 26 16.630 12.684 -0.186 1.00 0.00 N ATOM 321 NH2 ARG A 26 16.078 14.911 -0.193 1.00 0.00 N ATOM 0 H ARG A 26 9.578 13.492 1.890 1.00 0.00 H new ATOM 0 HA ARG A 26 10.339 13.545 -0.925 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.058 13.572 0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.428 12.081 1.512 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.184 10.785 -0.324 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.378 12.188 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.046 11.588 1.120 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.555 11.305 -0.532 1.00 0.00 H new ATOM 0 HE ARG A 26 13.747 14.080 0.058 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.352 11.704 -0.132 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.615 12.930 -0.289 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.374 15.648 -0.145 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.063 15.153 -0.296 1.00 0.00 H new ATOM 335 N LEU A 27 9.290 10.761 0.538 1.00 0.00 N ATOM 336 CA LEU A 27 8.642 9.479 0.284 1.00 0.00 C ATOM 337 C LEU A 27 7.480 9.640 -0.691 1.00 0.00 C ATOM 338 O LEU A 27 6.991 10.748 -0.911 1.00 0.00 O ATOM 339 CB LEU A 27 8.142 8.869 1.595 1.00 0.00 C ATOM 340 CG LEU A 27 7.523 7.475 1.493 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.521 6.489 0.907 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.044 7.003 2.858 1.00 0.00 C ATOM 0 H LEU A 27 9.546 10.918 1.513 1.00 0.00 H new ATOM 0 HA LEU A 27 9.378 8.810 -0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.978 8.823 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.402 9.543 2.027 1.00 0.00 H new ATOM 0 HG LEU A 27 6.662 7.529 0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.062 5.502 0.842 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.816 6.818 -0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.401 6.438 1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.606 6.009 2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.888 6.966 3.547 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.294 7.696 3.240 1.00 0.00 H new ATOM 354 N SER A 28 7.042 8.527 -1.271 1.00 0.00 N ATOM 355 CA SER A 28 5.938 8.545 -2.224 1.00 0.00 C ATOM 356 C SER A 28 5.023 7.342 -2.018 1.00 0.00 C ATOM 357 O SER A 28 5.400 6.366 -1.369 1.00 0.00 O ATOM 358 CB SER A 28 6.474 8.554 -3.657 1.00 0.00 C ATOM 359 OG SER A 28 7.160 9.761 -3.938 1.00 0.00 O ATOM 0 H SER A 28 7.435 7.602 -1.098 1.00 0.00 H new ATOM 0 HA SER A 28 5.359 9.453 -2.055 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.146 7.708 -3.802 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.649 8.430 -4.358 1.00 0.00 H new ATOM 0 HG SER A 28 7.494 9.741 -4.859 1.00 0.00 H new ATOM 365 N ILE A 29 3.819 7.420 -2.575 1.00 0.00 N ATOM 366 CA ILE A 29 2.850 6.338 -2.454 1.00 0.00 C ATOM 367 C ILE A 29 3.478 4.996 -2.815 1.00 0.00 C ATOM 368 O ILE A 29 3.252 3.992 -2.139 1.00 0.00 O ATOM 369 CB ILE A 29 1.624 6.578 -3.353 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.623 5.430 -3.204 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.053 6.727 -4.805 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.132 5.453 -1.893 1.00 0.00 C ATOM 0 H ILE A 29 3.491 8.221 -3.114 1.00 0.00 H new ATOM 0 HA ILE A 29 2.527 6.317 -1.413 1.00 0.00 H new ATOM 0 HB ILE A 29 1.138 7.503 -3.041 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.091 5.473 -4.026 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.154 4.482 -3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.175 6.896 -5.428 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.733 7.574 -4.898 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.559 5.818 -5.130 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.823 4.611 -1.856 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.574 5.379 -1.065 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.691 6.385 -1.811 1.00 0.00 H new ATOM 384 N ARG A 30 4.267 4.986 -3.884 1.00 0.00 N ATOM 385 CA ARG A 30 4.928 3.767 -4.334 1.00 0.00 C ATOM 386 C ARG A 30 5.861 3.224 -3.256 1.00 0.00 C ATOM 387 O ARG A 30 5.576 2.203 -2.631 1.00 0.00 O ATOM 388 CB ARG A 30 5.715 4.034 -5.619 1.00 0.00 C ATOM 389 CG ARG A 30 4.864 3.980 -6.877 1.00 0.00 C ATOM 390 CD ARG A 30 5.432 4.871 -7.971 1.00 0.00 C ATOM 391 NE ARG A 30 4.693 4.736 -9.224 1.00 0.00 N ATOM 392 CZ ARG A 30 4.884 3.744 -10.087 1.00 0.00 C ATOM 393 NH1 ARG A 30 5.784 2.805 -9.833 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.173 3.691 -11.206 1.00 0.00 N ATOM 0 H ARG A 30 4.464 5.808 -4.455 1.00 0.00 H new ATOM 0 HA ARG A 30 4.160 3.020 -4.534 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.185 5.015 -5.550 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.518 3.302 -5.702 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.807 2.952 -7.236 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.846 4.293 -6.643 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.404 5.910 -7.643 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.479 4.618 -8.138 1.00 0.00 H new ATOM 0 HE ARG A 30 3.992 5.442 -9.449 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.332 2.843 -8.973 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.929 2.044 -10.497 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.479 4.412 -11.404 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.320 2.929 -11.868 1.00 0.00 H new ATOM 408 N ASP A 31 6.977 3.914 -3.045 1.00 0.00 N ATOM 409 CA ASP A 31 7.952 3.501 -2.042 1.00 0.00 C ATOM 410 C ASP A 31 7.257 2.916 -0.817 1.00 0.00 C ATOM 411 O ASP A 31 7.765 1.988 -0.186 1.00 0.00 O ATOM 412 CB ASP A 31 8.825 4.688 -1.631 1.00 0.00 C ATOM 413 CG ASP A 31 9.805 5.090 -2.716 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.932 4.552 -2.727 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.444 5.941 -3.555 1.00 0.00 O ATOM 0 H ASP A 31 7.229 4.761 -3.555 1.00 0.00 H new ATOM 0 HA ASP A 31 8.584 2.729 -2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.187 5.538 -1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.375 4.434 -0.725 1.00 0.00 H new ATOM 420 N HIS A 32 6.094 3.466 -0.483 1.00 0.00 N ATOM 421 CA HIS A 32 5.329 2.998 0.667 1.00 0.00 C ATOM 422 C HIS A 32 4.736 1.618 0.401 1.00 0.00 C ATOM 423 O HIS A 32 5.153 0.627 1.001 1.00 0.00 O ATOM 424 CB HIS A 32 4.214 3.989 1.002 1.00 0.00 C ATOM 425 CG HIS A 32 3.355 3.559 2.151 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.787 3.571 3.460 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.081 3.103 2.181 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.817 3.140 4.246 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.770 2.850 3.495 1.00 0.00 N ATOM 0 H HIS A 32 5.661 4.236 -0.992 1.00 0.00 H new ATOM 0 HA HIS A 32 6.007 2.924 1.517 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.657 4.957 1.233 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.586 4.128 0.122 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.712 3.867 3.773 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.430 2.964 1.330 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.871 3.041 5.320 1.00 0.00 H new ATOM 437 N ILE A 33 3.762 1.562 -0.500 1.00 0.00 N ATOM 438 CA ILE A 33 3.112 0.304 -0.845 1.00 0.00 C ATOM 439 C ILE A 33 4.140 -0.782 -1.144 1.00 0.00 C ATOM 440 O ILE A 33 3.832 -1.973 -1.103 1.00 0.00 O ATOM 441 CB ILE A 33 2.183 0.465 -2.063 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.003 0.757 -3.321 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.171 1.572 -1.814 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.167 0.844 -4.580 1.00 0.00 C ATOM 0 H ILE A 33 3.405 2.373 -1.005 1.00 0.00 H new ATOM 0 HA ILE A 33 2.516 0.010 0.019 1.00 0.00 H new ATOM 0 HB ILE A 33 1.640 -0.468 -2.214 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.540 1.696 -3.185 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.753 -0.024 -3.446 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.522 1.674 -2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.570 1.325 -0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.695 2.512 -1.641 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.813 1.053 -5.432 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.651 -0.102 -4.740 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.434 1.644 -4.476 1.00 0.00 H new ATOM 456 N PHE A 34 5.365 -0.363 -1.444 1.00 0.00 N ATOM 457 CA PHE A 34 6.441 -1.299 -1.749 1.00 0.00 C ATOM 458 C PHE A 34 7.200 -1.687 -0.484 1.00 0.00 C ATOM 459 O PHE A 34 8.387 -2.006 -0.532 1.00 0.00 O ATOM 460 CB PHE A 34 7.404 -0.687 -2.768 1.00 0.00 C ATOM 461 CG PHE A 34 6.999 -0.924 -4.194 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.352 -2.097 -4.843 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.264 0.025 -4.887 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.981 -2.317 -6.156 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.890 -0.190 -6.200 1.00 0.00 C ATOM 466 CZ PHE A 34 6.248 -1.363 -6.835 1.00 0.00 C ATOM 0 H PHE A 34 5.637 0.619 -1.482 1.00 0.00 H new ATOM 0 HA PHE A 34 5.996 -2.199 -2.174 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.472 0.387 -2.592 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.400 -1.100 -2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.923 -2.847 -4.317 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.980 0.944 -4.395 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.264 -3.234 -6.651 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.318 0.558 -6.729 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.955 -1.534 -7.860 1.00 0.00 H new ATOM 476 N SER A 35 6.504 -1.656 0.649 1.00 0.00 N ATOM 477 CA SER A 35 7.113 -2.000 1.929 1.00 0.00 C ATOM 478 C SER A 35 6.222 -2.959 2.713 1.00 0.00 C ATOM 479 O SER A 35 5.030 -2.712 2.893 1.00 0.00 O ATOM 480 CB SER A 35 7.370 -0.736 2.751 1.00 0.00 C ATOM 481 OG SER A 35 8.350 0.082 2.136 1.00 0.00 O ATOM 0 H SER A 35 5.519 -1.396 0.706 1.00 0.00 H new ATOM 0 HA SER A 35 8.064 -2.495 1.731 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.442 -0.176 2.862 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.698 -1.011 3.753 1.00 0.00 H new ATOM 0 HG SER A 35 7.936 0.605 1.418 1.00 0.00 H new ATOM 487 N LYS A 36 6.810 -4.056 3.179 1.00 0.00 N ATOM 488 CA LYS A 36 6.073 -5.053 3.945 1.00 0.00 C ATOM 489 C LYS A 36 5.025 -4.391 4.834 1.00 0.00 C ATOM 490 O LYS A 36 3.864 -4.800 4.849 1.00 0.00 O ATOM 491 CB LYS A 36 7.034 -5.881 4.802 1.00 0.00 C ATOM 492 CG LYS A 36 6.343 -6.950 5.631 1.00 0.00 C ATOM 493 CD LYS A 36 5.727 -8.026 4.753 1.00 0.00 C ATOM 494 CE LYS A 36 5.346 -9.255 5.563 1.00 0.00 C ATOM 495 NZ LYS A 36 6.544 -9.979 6.071 1.00 0.00 N ATOM 0 H LYS A 36 7.796 -4.277 3.039 1.00 0.00 H new ATOM 0 HA LYS A 36 5.564 -5.711 3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.770 -6.356 4.153 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.581 -5.213 5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.062 -7.404 6.313 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.567 -6.491 6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.843 -7.629 4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.433 -8.308 3.972 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.719 -8.956 6.403 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.751 -9.927 4.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.279 -10.951 6.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.274 -10.004 5.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.917 -9.488 6.909 1.00 0.00 H new ATOM 509 N GLN A 37 5.443 -3.367 5.571 1.00 0.00 N ATOM 510 CA GLN A 37 4.539 -2.648 6.461 1.00 0.00 C ATOM 511 C GLN A 37 3.168 -2.470 5.817 1.00 0.00 C ATOM 512 O GLN A 37 2.144 -2.819 6.405 1.00 0.00 O ATOM 513 CB GLN A 37 5.126 -1.284 6.826 1.00 0.00 C ATOM 514 CG GLN A 37 6.295 -1.363 7.793 1.00 0.00 C ATOM 515 CD GLN A 37 5.857 -1.644 9.217 1.00 0.00 C ATOM 516 OE1 GLN A 37 4.884 -1.068 9.705 1.00 0.00 O ATOM 517 NE2 GLN A 37 6.574 -2.535 9.893 1.00 0.00 N ATOM 0 H GLN A 37 6.401 -3.017 5.569 1.00 0.00 H new ATOM 0 HA GLN A 37 4.419 -3.238 7.370 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.453 -0.783 5.915 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.343 -0.667 7.266 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.979 -2.146 7.466 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.848 -0.424 7.766 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.373 -2.989 9.450 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.326 -2.765 10.855 1.00 0.00 H new ATOM 526 N HIS A 38 3.156 -1.923 4.605 1.00 0.00 N ATOM 527 CA HIS A 38 1.910 -1.699 3.881 1.00 0.00 C ATOM 528 C HIS A 38 1.371 -3.006 3.308 1.00 0.00 C ATOM 529 O HIS A 38 0.168 -3.264 3.352 1.00 0.00 O ATOM 530 CB HIS A 38 2.126 -0.686 2.755 1.00 0.00 C ATOM 531 CG HIS A 38 0.977 -0.602 1.797 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.107 0.467 1.758 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.559 -1.461 0.839 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.797 0.261 0.817 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.545 -0.902 0.244 1.00 0.00 N ATOM 0 H HIS A 38 3.994 -1.627 4.105 1.00 0.00 H new ATOM 0 HA HIS A 38 1.177 -1.302 4.583 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.298 0.298 3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.028 -0.953 2.205 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.010 -2.410 0.589 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.605 0.930 0.560 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.083 -1.317 -0.517 1.00 0.00 H new ATOM 543 N ILE A 39 2.268 -3.826 2.772 1.00 0.00 N ATOM 544 CA ILE A 39 1.882 -5.106 2.191 1.00 0.00 C ATOM 545 C ILE A 39 0.939 -5.867 3.117 1.00 0.00 C ATOM 546 O ILE A 39 -0.186 -6.196 2.740 1.00 0.00 O ATOM 547 CB ILE A 39 3.112 -5.984 1.896 1.00 0.00 C ATOM 548 CG1 ILE A 39 4.092 -5.238 0.988 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.684 -7.297 1.257 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.529 -4.925 -0.381 1.00 0.00 C ATOM 0 H ILE A 39 3.267 -3.627 2.728 1.00 0.00 H new ATOM 0 HA ILE A 39 1.370 -4.886 1.254 1.00 0.00 H new ATOM 0 HB ILE A 39 3.615 -6.207 2.837 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.387 -4.307 1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.995 -5.837 0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.564 -7.907 1.054 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.020 -7.832 1.936 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.161 -7.093 0.323 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.278 -4.396 -0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.260 -5.853 -0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.642 -4.300 -0.276 1.00 0.00 H new ATOM 562 N SER A 40 1.404 -6.142 4.331 1.00 0.00 N ATOM 563 CA SER A 40 0.603 -6.866 5.311 1.00 0.00 C ATOM 564 C SER A 40 -0.801 -6.277 5.406 1.00 0.00 C ATOM 565 O SER A 40 -1.797 -6.988 5.268 1.00 0.00 O ATOM 566 CB SER A 40 1.279 -6.828 6.683 1.00 0.00 C ATOM 567 OG SER A 40 2.154 -7.929 6.851 1.00 0.00 O ATOM 0 H SER A 40 2.332 -5.874 4.660 1.00 0.00 H new ATOM 0 HA SER A 40 0.522 -7.902 4.983 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.836 -5.897 6.792 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.521 -6.839 7.466 1.00 0.00 H new ATOM 0 HG SER A 40 2.575 -7.881 7.735 1.00 0.00 H new ATOM 573 N LYS A 41 -0.873 -4.972 5.645 1.00 0.00 N ATOM 574 CA LYS A 41 -2.154 -4.284 5.759 1.00 0.00 C ATOM 575 C LYS A 41 -3.060 -4.623 4.580 1.00 0.00 C ATOM 576 O LYS A 41 -4.276 -4.741 4.733 1.00 0.00 O ATOM 577 CB LYS A 41 -1.938 -2.770 5.831 1.00 0.00 C ATOM 578 CG LYS A 41 -3.112 -2.017 6.432 1.00 0.00 C ATOM 579 CD LYS A 41 -3.148 -2.155 7.945 1.00 0.00 C ATOM 580 CE LYS A 41 -4.370 -1.470 8.538 1.00 0.00 C ATOM 581 NZ LYS A 41 -4.610 -1.887 9.947 1.00 0.00 N ATOM 0 H LYS A 41 -0.059 -4.369 5.764 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.639 -4.620 6.676 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.045 -2.566 6.422 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.749 -2.390 4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.045 -0.963 6.163 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.043 -2.395 6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.155 -3.211 8.215 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.244 -1.722 8.373 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.236 -0.389 8.497 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.247 -1.706 7.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.451 -1.398 10.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.763 -2.915 9.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.784 -1.639 10.528 1.00 0.00 H new ATOM 595 N VAL A 42 -2.460 -4.779 3.404 1.00 0.00 N ATOM 596 CA VAL A 42 -3.213 -5.108 2.199 1.00 0.00 C ATOM 597 C VAL A 42 -3.770 -6.525 2.269 1.00 0.00 C ATOM 598 O VAL A 42 -4.901 -6.780 1.854 1.00 0.00 O ATOM 599 CB VAL A 42 -2.341 -4.972 0.937 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.142 -5.324 -0.306 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.771 -3.565 0.833 1.00 0.00 C ATOM 0 H VAL A 42 -1.455 -4.683 3.260 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.039 -4.399 2.138 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.509 -5.672 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.509 -5.222 -1.188 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.497 -6.352 -0.231 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.995 -4.651 -0.392 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.157 -3.486 -0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.587 -2.845 0.779 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.159 -3.354 1.710 1.00 0.00 H new