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 -131:sc= 1.66 USER MOD Set 1.2: A 19 CYS SG : rot -100:sc= 0.859 USER MOD Set 1.3: A 23 TYR OH : rot -4:sc= -2.1 USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.36 K(o=-6.3,f=-7.4) USER MOD Set 1.5: A 37 GLN : amide:sc= -0.0634 K(o=-6.3,f=-7.1) USER MOD Set 1.6: A 38 HIS : no HD1:sc= -5.28! C(o=-6.3!,f=-7!) USER MOD Single : A 17 THR OG1 : rot -24:sc= 0.355 USER MOD Single : A 22 LYS NZ :NH3+ -149:sc= -0.0339 (180deg=-1) 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 83:sc= 0.465 USER MOD Single : A 36 LYS NZ :NH3+ -134:sc= -0.963 (180deg=-3.12!) 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 0.094 13.427 0.481 1.00 0.00 N ATOM 143 CA PRO A 14 0.641 12.075 0.330 1.00 0.00 C ATOM 144 C PRO A 14 0.618 11.291 1.638 1.00 0.00 C ATOM 145 O PRO A 14 1.555 11.367 2.432 1.00 0.00 O ATOM 146 CB PRO A 14 2.083 12.324 -0.120 1.00 0.00 C ATOM 147 CG PRO A 14 2.415 13.678 0.406 1.00 0.00 C ATOM 148 CD PRO A 14 1.133 14.464 0.366 1.00 0.00 C ATOM 0 HA PRO A 14 0.059 11.476 -0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.759 11.568 0.279 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.171 12.289 -1.206 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.804 13.617 1.422 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.184 14.155 -0.202 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.076 15.182 1.184 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.036 15.029 -0.561 1.00 0.00 H new ATOM 156 N GLU A 15 -0.456 10.539 1.853 1.00 0.00 N ATOM 157 CA GLU A 15 -0.599 9.742 3.066 1.00 0.00 C ATOM 158 C GLU A 15 -1.269 8.405 2.762 1.00 0.00 C ATOM 159 O GLU A 15 -1.703 8.156 1.636 1.00 0.00 O ATOM 160 CB GLU A 15 -1.412 10.506 4.113 1.00 0.00 C ATOM 161 CG GLU A 15 -2.913 10.438 3.886 1.00 0.00 C ATOM 162 CD GLU A 15 -3.638 11.663 4.409 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.782 11.784 5.644 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.061 12.500 3.585 1.00 0.00 O ATOM 0 H GLU A 15 -1.239 10.465 1.204 1.00 0.00 H new ATOM 0 HA GLU A 15 0.398 9.548 3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.184 10.106 5.101 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.100 11.550 4.112 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.111 10.331 2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.311 9.549 4.375 1.00 0.00 H new ATOM 171 N CYS A 16 -1.350 7.547 3.773 1.00 0.00 N ATOM 172 CA CYS A 16 -1.966 6.235 3.616 1.00 0.00 C ATOM 173 C CYS A 16 -3.056 6.017 4.662 1.00 0.00 C ATOM 174 O CYS A 16 -2.805 5.461 5.732 1.00 0.00 O ATOM 175 CB CYS A 16 -0.909 5.135 3.730 1.00 0.00 C ATOM 176 SG CYS A 16 -1.288 3.637 2.766 1.00 0.00 S ATOM 0 H CYS A 16 -0.996 7.737 4.711 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.421 6.192 2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.051 5.533 3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.797 4.861 4.779 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.134 2.587 3.517 1.00 0.00 H new ATOM 181 N THR A 17 -4.270 6.459 4.344 1.00 0.00 N ATOM 182 CA THR A 17 -5.398 6.314 5.255 1.00 0.00 C ATOM 183 C THR A 17 -5.634 4.850 5.610 1.00 0.00 C ATOM 184 O THR A 17 -6.377 4.538 6.541 1.00 0.00 O ATOM 185 CB THR A 17 -6.688 6.897 4.648 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.774 6.746 5.569 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.029 6.207 3.336 1.00 0.00 C ATOM 0 H THR A 17 -4.496 6.920 3.463 1.00 0.00 H new ATOM 0 HA THR A 17 -5.147 6.868 6.159 1.00 0.00 H new ATOM 0 HB THR A 17 -6.524 7.956 4.451 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.587 5.999 6.176 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.944 6.636 2.926 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.213 6.349 2.627 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.175 5.141 3.513 1.00 0.00 H new ATOM 195 N LEU A 18 -4.996 3.955 4.863 1.00 0.00 N ATOM 196 CA LEU A 18 -5.136 2.522 5.099 1.00 0.00 C ATOM 197 C LEU A 18 -4.185 2.056 6.196 1.00 0.00 C ATOM 198 O LEU A 18 -4.583 1.340 7.115 1.00 0.00 O ATOM 199 CB LEU A 18 -4.866 1.744 3.810 1.00 0.00 C ATOM 200 CG LEU A 18 -4.565 0.254 3.976 1.00 0.00 C ATOM 201 CD1 LEU A 18 -5.808 -0.494 4.432 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.036 -0.331 2.675 1.00 0.00 C ATOM 0 H LEU A 18 -4.377 4.196 4.089 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.159 2.330 5.424 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.733 1.849 3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.024 2.210 3.298 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.797 0.141 4.741 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.575 -1.553 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.144 -0.093 5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.598 -0.374 3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.827 -1.392 2.812 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.782 -0.206 1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.119 0.185 2.390 1.00 0.00 H new ATOM 214 N CYS A 19 -2.926 2.469 6.096 1.00 0.00 N ATOM 215 CA CYS A 19 -1.917 2.096 7.080 1.00 0.00 C ATOM 216 C CYS A 19 -1.648 3.247 8.045 1.00 0.00 C ATOM 217 O CYS A 19 -0.767 3.160 8.900 1.00 0.00 O ATOM 218 CB CYS A 19 -0.619 1.688 6.381 1.00 0.00 C ATOM 219 SG CYS A 19 -0.867 0.755 4.836 1.00 0.00 S ATOM 0 H CYS A 19 -2.580 3.063 5.342 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.297 1.248 7.650 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.040 2.585 6.162 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.024 1.084 7.066 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.703 -0.514 5.064 1.00 0.00 H new ATOM 224 N GLY A 20 -2.413 4.324 7.902 1.00 0.00 N ATOM 225 CA GLY A 20 -2.242 5.477 8.768 1.00 0.00 C ATOM 226 C GLY A 20 -0.836 6.040 8.712 1.00 0.00 C ATOM 227 O GLY A 20 -0.380 6.685 9.656 1.00 0.00 O ATOM 0 H GLY A 20 -3.149 4.420 7.202 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.952 6.252 8.480 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.477 5.195 9.794 1.00 0.00 H new ATOM 231 N VAL A 21 -0.145 5.794 7.604 1.00 0.00 N ATOM 232 CA VAL A 21 1.218 6.280 7.429 1.00 0.00 C ATOM 233 C VAL A 21 1.258 7.475 6.483 1.00 0.00 C ATOM 234 O VAL A 21 1.064 7.333 5.276 1.00 0.00 O ATOM 235 CB VAL A 21 2.143 5.176 6.883 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.549 5.715 6.667 1.00 0.00 C ATOM 237 CG2 VAL A 21 2.160 3.982 7.825 1.00 0.00 C ATOM 0 H VAL A 21 -0.507 5.261 6.814 1.00 0.00 H new ATOM 0 HA VAL A 21 1.573 6.587 8.413 1.00 0.00 H new ATOM 0 HB VAL A 21 1.755 4.845 5.920 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.188 4.921 6.281 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.518 6.536 5.951 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.950 6.075 7.614 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.818 3.211 7.424 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.523 4.296 8.804 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.151 3.582 7.923 1.00 0.00 H new ATOM 247 N LYS A 22 1.513 8.655 7.040 1.00 0.00 N ATOM 248 CA LYS A 22 1.581 9.877 6.247 1.00 0.00 C ATOM 249 C LYS A 22 2.962 10.044 5.623 1.00 0.00 C ATOM 250 O LYS A 22 3.924 10.397 6.306 1.00 0.00 O ATOM 251 CB LYS A 22 1.251 11.092 7.116 1.00 0.00 C ATOM 252 CG LYS A 22 0.726 12.279 6.328 1.00 0.00 C ATOM 253 CD LYS A 22 0.412 13.457 7.236 1.00 0.00 C ATOM 254 CE LYS A 22 1.631 14.342 7.443 1.00 0.00 C ATOM 255 NZ LYS A 22 2.471 13.872 8.579 1.00 0.00 N ATOM 0 H LYS A 22 1.676 8.790 8.038 1.00 0.00 H new ATOM 0 HA LYS A 22 0.847 9.802 5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.509 10.804 7.861 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.147 11.394 7.658 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.465 12.578 5.584 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.173 11.987 5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.397 14.046 6.803 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.059 13.091 8.200 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.228 14.356 6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.309 15.366 7.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.937 14.687 9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.871 13.390 9.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.192 13.211 8.227 1.00 0.00 H new ATOM 269 N TYR A 23 3.054 9.790 4.322 1.00 0.00 N ATOM 270 CA TYR A 23 4.318 9.912 3.607 1.00 0.00 C ATOM 271 C TYR A 23 4.907 11.310 3.775 1.00 0.00 C ATOM 272 O TYR A 23 4.177 12.299 3.841 1.00 0.00 O ATOM 273 CB TYR A 23 4.120 9.605 2.122 1.00 0.00 C ATOM 274 CG TYR A 23 3.059 8.561 1.856 1.00 0.00 C ATOM 275 CD1 TYR A 23 2.999 7.396 2.611 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.118 8.738 0.849 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.033 6.438 2.371 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.147 7.787 0.604 1.00 0.00 C ATOM 279 CZ TYR A 23 1.109 6.638 1.367 1.00 0.00 C ATOM 280 OH TYR A 23 0.144 5.688 1.124 1.00 0.00 O ATOM 0 H TYR A 23 2.268 9.498 3.741 1.00 0.00 H new ATOM 0 HA TYR A 23 5.016 9.190 4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.851 10.525 1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.066 9.265 1.700 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.720 7.237 3.399 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.146 9.635 0.248 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.002 5.537 2.966 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.421 7.942 -0.181 1.00 0.00 H new ATOM 0 HH TYR A 23 0.295 4.913 1.704 1.00 0.00 H new ATOM 290 N SER A 24 6.232 11.383 3.842 1.00 0.00 N ATOM 291 CA SER A 24 6.920 12.658 4.005 1.00 0.00 C ATOM 292 C SER A 24 7.041 13.385 2.669 1.00 0.00 C ATOM 293 O SER A 24 7.029 12.762 1.608 1.00 0.00 O ATOM 294 CB SER A 24 8.310 12.439 4.607 1.00 0.00 C ATOM 295 OG SER A 24 8.733 13.575 5.340 1.00 0.00 O ATOM 0 H SER A 24 6.851 10.574 3.786 1.00 0.00 H new ATOM 0 HA SER A 24 6.331 13.276 4.683 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.294 11.566 5.260 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.025 12.229 3.812 1.00 0.00 H new ATOM 0 HG SER A 24 9.623 13.409 5.716 1.00 0.00 H new ATOM 301 N ALA A 25 7.157 14.707 2.731 1.00 0.00 N ATOM 302 CA ALA A 25 7.282 15.520 1.527 1.00 0.00 C ATOM 303 C ALA A 25 8.104 14.801 0.462 1.00 0.00 C ATOM 304 O ALA A 25 7.891 14.993 -0.735 1.00 0.00 O ATOM 305 CB ALA A 25 7.909 16.865 1.861 1.00 0.00 C ATOM 0 H ALA A 25 7.167 15.238 3.602 1.00 0.00 H new ATOM 0 HA ALA A 25 6.282 15.687 1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.996 17.461 0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.282 17.390 2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.899 16.709 2.289 1.00 0.00 H new ATOM 311 N ARG A 26 9.045 13.974 0.906 1.00 0.00 N ATOM 312 CA ARG A 26 9.901 13.229 -0.009 1.00 0.00 C ATOM 313 C ARG A 26 9.277 11.881 -0.360 1.00 0.00 C ATOM 314 O ARG A 26 8.930 11.627 -1.514 1.00 0.00 O ATOM 315 CB ARG A 26 11.284 13.017 0.610 1.00 0.00 C ATOM 316 CG ARG A 26 12.296 12.416 -0.352 1.00 0.00 C ATOM 317 CD ARG A 26 13.696 12.414 0.242 1.00 0.00 C ATOM 318 NE ARG A 26 14.689 11.907 -0.700 1.00 0.00 N ATOM 319 CZ ARG A 26 15.986 11.817 -0.424 1.00 0.00 C ATOM 320 NH1 ARG A 26 16.442 12.199 0.760 1.00 0.00 N ATOM 321 NH2 ARG A 26 16.828 11.345 -1.334 1.00 0.00 N ATOM 0 H ARG A 26 9.234 13.803 1.894 1.00 0.00 H new ATOM 0 HA ARG A 26 10.006 13.812 -0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.662 13.974 0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.188 12.364 1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.003 11.396 -0.599 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.295 12.982 -1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.964 13.427 0.541 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.706 11.802 1.144 1.00 0.00 H new ATOM 0 HE ARG A 26 14.370 11.605 -1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.797 12.563 1.462 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.438 12.129 0.970 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.480 11.051 -2.247 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.823 11.276 -1.121 1.00 0.00 H new ATOM 335 N LEU A 27 9.138 11.021 0.643 1.00 0.00 N ATOM 336 CA LEU A 27 8.556 9.698 0.441 1.00 0.00 C ATOM 337 C LEU A 27 7.438 9.747 -0.596 1.00 0.00 C ATOM 338 O LEU A 27 6.753 10.760 -0.736 1.00 0.00 O ATOM 339 CB LEU A 27 8.018 9.149 1.763 1.00 0.00 C ATOM 340 CG LEU A 27 7.481 7.717 1.726 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.572 6.749 1.296 1.00 0.00 C ATOM 342 CD2 LEU A 27 6.921 7.323 3.085 1.00 0.00 C ATOM 0 H LEU A 27 9.420 11.216 1.604 1.00 0.00 H new ATOM 0 HA LEU A 27 9.339 9.036 0.072 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.815 9.198 2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.220 9.806 2.109 1.00 0.00 H new ATOM 0 HG LEU A 27 6.674 7.670 0.995 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.172 5.735 1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.927 7.019 0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.401 6.798 2.002 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.543 6.301 3.041 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.709 7.386 3.835 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.109 7.999 3.354 1.00 0.00 H new ATOM 354 N SER A 28 7.259 8.646 -1.318 1.00 0.00 N ATOM 355 CA SER A 28 6.225 8.564 -2.343 1.00 0.00 C ATOM 356 C SER A 28 5.350 7.332 -2.134 1.00 0.00 C ATOM 357 O SER A 28 5.829 6.281 -1.707 1.00 0.00 O ATOM 358 CB SER A 28 6.859 8.522 -3.735 1.00 0.00 C ATOM 359 OG SER A 28 7.734 9.620 -3.930 1.00 0.00 O ATOM 0 H SER A 28 7.816 7.798 -1.212 1.00 0.00 H new ATOM 0 HA SER A 28 5.598 9.452 -2.263 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.408 7.589 -3.860 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.077 8.536 -4.495 1.00 0.00 H new ATOM 0 HG SER A 28 8.128 9.569 -4.826 1.00 0.00 H new ATOM 365 N ILE A 29 4.063 7.470 -2.437 1.00 0.00 N ATOM 366 CA ILE A 29 3.121 6.369 -2.284 1.00 0.00 C ATOM 367 C ILE A 29 3.750 5.044 -2.699 1.00 0.00 C ATOM 368 O ILE A 29 3.640 4.043 -1.990 1.00 0.00 O ATOM 369 CB ILE A 29 1.845 6.601 -3.115 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.917 5.388 -3.015 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.202 6.883 -4.567 1.00 0.00 C ATOM 372 CD1 ILE A 29 0.244 5.251 -1.667 1.00 0.00 C ATOM 0 H ILE A 29 3.650 8.333 -2.790 1.00 0.00 H new ATOM 0 HA ILE A 29 2.855 6.326 -1.228 1.00 0.00 H new ATOM 0 HB ILE A 29 1.322 7.469 -2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.152 5.461 -3.788 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.491 4.484 -3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.290 7.045 -5.141 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.828 7.774 -4.621 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.745 6.033 -4.980 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.398 4.370 -1.669 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.002 5.146 -0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.357 6.138 -1.469 1.00 0.00 H new ATOM 384 N ARG A 30 4.412 5.045 -3.851 1.00 0.00 N ATOM 385 CA ARG A 30 5.061 3.843 -4.361 1.00 0.00 C ATOM 386 C ARG A 30 6.017 3.260 -3.324 1.00 0.00 C ATOM 387 O ARG A 30 5.807 2.155 -2.823 1.00 0.00 O ATOM 388 CB ARG A 30 5.820 4.155 -5.652 1.00 0.00 C ATOM 389 CG ARG A 30 4.970 4.024 -6.905 1.00 0.00 C ATOM 390 CD ARG A 30 5.665 4.628 -8.115 1.00 0.00 C ATOM 391 NE ARG A 30 6.562 3.675 -8.764 1.00 0.00 N ATOM 392 CZ ARG A 30 6.940 3.769 -10.034 1.00 0.00 C ATOM 393 NH1 ARG A 30 6.502 4.769 -10.787 1.00 0.00 N ATOM 394 NH2 ARG A 30 7.758 2.863 -10.553 1.00 0.00 N ATOM 0 H ARG A 30 4.513 5.865 -4.449 1.00 0.00 H new ATOM 0 HA ARG A 30 4.287 3.105 -4.573 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.215 5.169 -5.595 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.675 3.484 -5.732 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.758 2.972 -7.094 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.012 4.520 -6.749 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.916 4.967 -8.831 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.231 5.507 -7.806 1.00 0.00 H new ATOM 0 HE ARG A 30 6.918 2.895 -8.212 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.873 5.468 -10.391 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.794 4.839 -11.762 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.098 2.093 -9.977 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.047 2.936 -11.528 1.00 0.00 H new ATOM 408 N ASP A 31 7.067 4.009 -3.008 1.00 0.00 N ATOM 409 CA ASP A 31 8.056 3.568 -2.031 1.00 0.00 C ATOM 410 C ASP A 31 7.377 2.958 -0.808 1.00 0.00 C ATOM 411 O ASP A 31 7.886 2.010 -0.211 1.00 0.00 O ATOM 412 CB ASP A 31 8.943 4.739 -1.606 1.00 0.00 C ATOM 413 CG ASP A 31 10.026 5.044 -2.622 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.721 4.098 -3.050 1.00 0.00 O ATOM 415 OD2 ASP A 31 10.178 6.227 -2.990 1.00 0.00 O ATOM 0 H ASP A 31 7.256 4.925 -3.414 1.00 0.00 H new ATOM 0 HA ASP A 31 8.677 2.804 -2.499 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.325 5.625 -1.461 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.404 4.511 -0.645 1.00 0.00 H new ATOM 420 N HIS A 32 6.224 3.510 -0.441 1.00 0.00 N ATOM 421 CA HIS A 32 5.475 3.021 0.711 1.00 0.00 C ATOM 422 C HIS A 32 4.821 1.677 0.403 1.00 0.00 C ATOM 423 O HIS A 32 5.221 0.644 0.940 1.00 0.00 O ATOM 424 CB HIS A 32 4.410 4.037 1.122 1.00 0.00 C ATOM 425 CG HIS A 32 3.528 3.563 2.236 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.955 3.458 3.542 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.234 3.166 2.232 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.963 3.015 4.294 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.907 2.831 3.523 1.00 0.00 N ATOM 0 H HIS A 32 5.789 4.296 -0.925 1.00 0.00 H new ATOM 0 HA HIS A 32 6.174 2.885 1.536 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.900 4.962 1.426 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.792 4.274 0.256 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.580 3.121 1.373 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.008 2.834 5.358 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.996 2.495 3.836 1.00 0.00 H new ATOM 437 N ILE A 33 3.814 1.700 -0.464 1.00 0.00 N ATOM 438 CA ILE A 33 3.106 0.483 -0.843 1.00 0.00 C ATOM 439 C ILE A 33 4.082 -0.641 -1.174 1.00 0.00 C ATOM 440 O ILE A 33 3.747 -1.820 -1.065 1.00 0.00 O ATOM 441 CB ILE A 33 2.185 0.722 -2.054 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.007 1.152 -3.270 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.134 1.771 -1.721 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.170 1.419 -4.502 1.00 0.00 C ATOM 0 H ILE A 33 3.470 2.547 -0.917 1.00 0.00 H new ATOM 0 HA ILE A 33 2.498 0.192 0.014 1.00 0.00 H new ATOM 0 HB ILE A 33 1.676 -0.211 -2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.568 2.053 -3.019 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.737 0.375 -3.498 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.491 1.929 -2.587 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.532 1.429 -0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.625 2.708 -1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.819 1.719 -5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.630 0.514 -4.778 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.458 2.217 -4.292 1.00 0.00 H new ATOM 456 N PHE A 34 5.291 -0.267 -1.578 1.00 0.00 N ATOM 457 CA PHE A 34 6.317 -1.243 -1.925 1.00 0.00 C ATOM 458 C PHE A 34 7.104 -1.668 -0.688 1.00 0.00 C ATOM 459 O PHE A 34 8.281 -2.017 -0.778 1.00 0.00 O ATOM 460 CB PHE A 34 7.269 -0.664 -2.974 1.00 0.00 C ATOM 461 CG PHE A 34 6.835 -0.927 -4.387 1.00 0.00 C ATOM 462 CD1 PHE A 34 5.890 -0.117 -4.998 1.00 0.00 C ATOM 463 CD2 PHE A 34 7.370 -1.984 -5.105 1.00 0.00 C ATOM 464 CE1 PHE A 34 5.489 -0.356 -6.299 1.00 0.00 C ATOM 465 CE2 PHE A 34 6.973 -2.228 -6.406 1.00 0.00 C ATOM 466 CZ PHE A 34 6.030 -1.414 -7.004 1.00 0.00 C ATOM 0 H PHE A 34 5.584 0.705 -1.673 1.00 0.00 H new ATOM 0 HA PHE A 34 5.822 -2.121 -2.339 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.353 0.412 -2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.263 -1.085 -2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.462 0.710 -4.451 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.106 -2.625 -4.643 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.753 0.284 -6.764 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.400 -3.054 -6.955 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.717 -1.604 -8.020 1.00 0.00 H new ATOM 476 N SER A 35 6.444 -1.636 0.465 1.00 0.00 N ATOM 477 CA SER A 35 7.081 -2.014 1.721 1.00 0.00 C ATOM 478 C SER A 35 6.187 -2.954 2.523 1.00 0.00 C ATOM 479 O SER A 35 5.007 -2.676 2.737 1.00 0.00 O ATOM 480 CB SER A 35 7.402 -0.768 2.549 1.00 0.00 C ATOM 481 OG SER A 35 8.385 0.029 1.911 1.00 0.00 O ATOM 0 H SER A 35 5.468 -1.352 0.556 1.00 0.00 H new ATOM 0 HA SER A 35 8.009 -2.536 1.486 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.495 -0.182 2.697 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.755 -1.065 3.537 1.00 0.00 H new ATOM 0 HG SER A 35 7.957 0.604 1.243 1.00 0.00 H new ATOM 487 N LYS A 36 6.757 -4.070 2.964 1.00 0.00 N ATOM 488 CA LYS A 36 6.015 -5.054 3.743 1.00 0.00 C ATOM 489 C LYS A 36 4.994 -4.372 4.649 1.00 0.00 C ATOM 490 O LYS A 36 3.815 -4.722 4.643 1.00 0.00 O ATOM 491 CB LYS A 36 6.974 -5.899 4.584 1.00 0.00 C ATOM 492 CG LYS A 36 6.281 -6.976 5.400 1.00 0.00 C ATOM 493 CD LYS A 36 5.703 -8.064 4.510 1.00 0.00 C ATOM 494 CE LYS A 36 6.776 -9.039 4.053 1.00 0.00 C ATOM 495 NZ LYS A 36 7.538 -8.518 2.884 1.00 0.00 N ATOM 0 H LYS A 36 7.732 -4.316 2.795 1.00 0.00 H new ATOM 0 HA LYS A 36 5.483 -5.704 3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.705 -6.368 3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.527 -5.244 5.258 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.991 -7.416 6.100 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.484 -6.528 5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.926 -8.604 5.052 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.228 -7.610 3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.463 -9.235 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.314 -9.991 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.631 -9.267 2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.032 -7.708 2.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.484 -8.215 3.193 1.00 0.00 H new ATOM 509 N GLN A 37 5.457 -3.396 5.425 1.00 0.00 N ATOM 510 CA GLN A 37 4.583 -2.666 6.335 1.00 0.00 C ATOM 511 C GLN A 37 3.209 -2.445 5.710 1.00 0.00 C ATOM 512 O GLN A 37 2.181 -2.685 6.345 1.00 0.00 O ATOM 513 CB GLN A 37 5.209 -1.321 6.707 1.00 0.00 C ATOM 514 CG GLN A 37 5.388 -0.384 5.523 1.00 0.00 C ATOM 515 CD GLN A 37 6.033 0.931 5.911 1.00 0.00 C ATOM 516 OE1 GLN A 37 6.471 1.109 7.048 1.00 0.00 O ATOM 517 NE2 GLN A 37 6.096 1.862 4.966 1.00 0.00 N ATOM 0 H GLN A 37 6.431 -3.094 5.441 1.00 0.00 H new ATOM 0 HA GLN A 37 4.459 -3.264 7.238 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.583 -0.833 7.454 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.180 -1.497 7.170 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.000 -0.875 4.766 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.416 -0.188 5.070 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.720 1.672 4.037 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.520 2.767 5.169 1.00 0.00 H new ATOM 526 N HIS A 38 3.198 -1.986 4.463 1.00 0.00 N ATOM 527 CA HIS A 38 1.949 -1.733 3.752 1.00 0.00 C ATOM 528 C HIS A 38 1.293 -3.042 3.324 1.00 0.00 C ATOM 529 O HIS A 38 0.159 -3.333 3.705 1.00 0.00 O ATOM 530 CB HIS A 38 2.204 -0.852 2.529 1.00 0.00 C ATOM 531 CG HIS A 38 0.991 -0.650 1.674 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.242 0.508 1.691 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.399 -1.466 0.770 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.759 0.394 0.837 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.686 -0.794 0.264 1.00 0.00 N ATOM 0 H HIS A 38 4.039 -1.782 3.924 1.00 0.00 H new ATOM 0 HA HIS A 38 1.272 -1.213 4.430 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.570 0.119 2.861 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.993 -1.301 1.926 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.721 -2.460 0.498 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.510 1.145 0.640 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.331 -1.154 -0.440 1.00 0.00 H new ATOM 543 N ILE A 39 2.013 -3.826 2.529 1.00 0.00 N ATOM 544 CA ILE A 39 1.501 -5.104 2.049 1.00 0.00 C ATOM 545 C ILE A 39 0.722 -5.829 3.141 1.00 0.00 C ATOM 546 O ILE A 39 -0.443 -6.180 2.958 1.00 0.00 O ATOM 547 CB ILE A 39 2.638 -6.016 1.553 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.270 -5.436 0.286 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.115 -7.421 1.295 1.00 0.00 C ATOM 550 CD1 ILE A 39 4.424 -4.498 0.562 1.00 0.00 C ATOM 0 H ILE A 39 2.953 -3.599 2.204 1.00 0.00 H new ATOM 0 HA ILE A 39 0.834 -4.884 1.216 1.00 0.00 H new ATOM 0 HB ILE A 39 3.404 -6.071 2.326 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.620 -6.254 -0.343 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.506 -4.903 -0.280 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.930 -8.054 0.945 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.707 -7.832 2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.333 -7.385 0.537 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.823 -4.125 -0.381 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.075 -3.660 1.165 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.206 -5.032 1.101 1.00 0.00 H new ATOM 562 N SER A 40 1.374 -6.048 4.279 1.00 0.00 N ATOM 563 CA SER A 40 0.744 -6.733 5.401 1.00 0.00 C ATOM 564 C SER A 40 -0.699 -6.271 5.579 1.00 0.00 C ATOM 565 O SER A 40 -1.625 -7.082 5.608 1.00 0.00 O ATOM 566 CB SER A 40 1.534 -6.483 6.687 1.00 0.00 C ATOM 567 OG SER A 40 0.947 -7.158 7.786 1.00 0.00 O ATOM 0 H SER A 40 2.338 -5.761 4.448 1.00 0.00 H new ATOM 0 HA SER A 40 0.741 -7.802 5.187 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.563 -6.820 6.557 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.572 -5.413 6.892 1.00 0.00 H new ATOM 0 HG SER A 40 1.471 -6.983 8.595 1.00 0.00 H new ATOM 573 N LYS A 41 -0.884 -4.960 5.698 1.00 0.00 N ATOM 574 CA LYS A 41 -2.213 -4.387 5.872 1.00 0.00 C ATOM 575 C LYS A 41 -3.139 -4.804 4.734 1.00 0.00 C ATOM 576 O LYS A 41 -4.294 -5.165 4.961 1.00 0.00 O ATOM 577 CB LYS A 41 -2.127 -2.860 5.939 1.00 0.00 C ATOM 578 CG LYS A 41 -3.327 -2.213 6.609 1.00 0.00 C ATOM 579 CD LYS A 41 -3.260 -2.346 8.122 1.00 0.00 C ATOM 580 CE LYS A 41 -2.474 -1.204 8.747 1.00 0.00 C ATOM 581 NZ LYS A 41 -2.174 -1.459 10.184 1.00 0.00 N ATOM 0 H LYS A 41 -0.129 -4.274 5.677 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.624 -4.764 6.808 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.224 -2.579 6.480 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.029 -2.465 4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.372 -1.158 6.337 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.243 -2.676 6.242 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.270 -2.361 8.532 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.795 -3.296 8.385 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.541 -1.063 8.201 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.042 -0.278 8.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.637 -0.658 10.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.064 -1.568 10.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.611 -2.329 10.272 1.00 0.00 H new ATOM 595 N VAL A 42 -2.624 -4.755 3.509 1.00 0.00 N ATOM 596 CA VAL A 42 -3.404 -5.131 2.336 1.00 0.00 C ATOM 597 C VAL A 42 -3.827 -6.594 2.403 1.00 0.00 C ATOM 598 O VAL A 42 -4.903 -6.962 1.932 1.00 0.00 O ATOM 599 CB VAL A 42 -2.612 -4.895 1.037 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.453 -5.265 -0.176 1.00 0.00 C ATOM 601 CG2 VAL A 42 -2.146 -3.450 0.951 1.00 0.00 C ATOM 0 H VAL A 42 -1.670 -4.459 3.304 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.292 -4.500 2.331 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.731 -5.537 1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.877 -5.092 -1.085 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.732 -6.317 -0.118 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.354 -4.652 -0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.588 -3.302 0.026 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.011 -2.787 0.963 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.504 -3.223 1.802 1.00 0.00 H new