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 35 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 GLN : amide:sc= -0.466 X(o=-0.47,f=-0.12) USER MOD Set 2.1: A 16 CYS SG : rot -126:sc= 1.67 USER MOD Set 2.2: A 19 CYS SG : rot 142:sc= -0.0352 USER MOD Set 2.3: A 23 TYR OH : rot 7:sc= -3.65! USER MOD Set 2.4: A 32 HIS : no HE2:sc= -2.98 K(o=-13,f=-14) USER MOD Set 2.5: A 38 HIS : no HD1:sc= -8.19! C(o=-13!,f=-14!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 0.66 (180deg=0.545) 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 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot -160:sc= -0.0514 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.537 13.303 0.820 1.00 0.00 N ATOM 143 CA PRO A 14 1.109 11.957 0.714 1.00 0.00 C ATOM 144 C PRO A 14 0.917 11.143 1.989 1.00 0.00 C ATOM 145 O PRO A 14 1.734 11.210 2.907 1.00 0.00 O ATOM 146 CB PRO A 14 2.597 12.223 0.468 1.00 0.00 C ATOM 147 CG PRO A 14 2.845 13.566 1.063 1.00 0.00 C ATOM 148 CD PRO A 14 1.575 14.346 0.868 1.00 0.00 C ATOM 0 HA PRO A 14 0.631 11.371 -0.071 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.218 11.461 0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.830 12.212 -0.597 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.094 13.484 2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.685 14.060 0.575 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.404 15.046 1.686 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.600 14.931 -0.052 1.00 0.00 H new ATOM 156 N GLU A 15 -0.167 10.375 2.038 1.00 0.00 N ATOM 157 CA GLU A 15 -0.465 9.549 3.202 1.00 0.00 C ATOM 158 C GLU A 15 -1.140 8.246 2.785 1.00 0.00 C ATOM 159 O GLU A 15 -1.528 8.076 1.629 1.00 0.00 O ATOM 160 CB GLU A 15 -1.362 10.311 4.179 1.00 0.00 C ATOM 161 CG GLU A 15 -2.818 10.369 3.750 1.00 0.00 C ATOM 162 CD GLU A 15 -3.536 11.594 4.285 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.678 11.704 5.520 1.00 0.00 O ATOM 164 OE2 GLU A 15 -3.955 12.440 3.468 1.00 0.00 O ATOM 0 H GLU A 15 -0.853 10.308 1.286 1.00 0.00 H new ATOM 0 HA GLU A 15 0.476 9.309 3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.300 9.839 5.160 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.984 11.327 4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.872 10.367 2.661 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.331 9.472 4.096 1.00 0.00 H new ATOM 171 N CYS A 16 -1.275 7.326 3.735 1.00 0.00 N ATOM 172 CA CYS A 16 -1.901 6.037 3.469 1.00 0.00 C ATOM 173 C CYS A 16 -3.058 5.785 4.432 1.00 0.00 C ATOM 174 O CYS A 16 -2.930 5.020 5.388 1.00 0.00 O ATOM 175 CB CYS A 16 -0.871 4.912 3.587 1.00 0.00 C ATOM 176 SG CYS A 16 -1.204 3.483 2.507 1.00 0.00 S ATOM 0 H CYS A 16 -0.959 7.450 4.697 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.294 6.055 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.115 5.311 3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.837 4.572 4.622 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.227 2.396 3.220 1.00 0.00 H new ATOM 181 N THR A 17 -4.189 6.434 4.172 1.00 0.00 N ATOM 182 CA THR A 17 -5.368 6.282 5.015 1.00 0.00 C ATOM 183 C THR A 17 -5.659 4.812 5.294 1.00 0.00 C ATOM 184 O THR A 17 -6.348 4.476 6.258 1.00 0.00 O ATOM 185 CB THR A 17 -6.609 6.925 4.367 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.764 6.686 5.178 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.839 6.369 2.970 1.00 0.00 C ATOM 0 H THR A 17 -4.313 7.070 3.384 1.00 0.00 H new ATOM 0 HA THR A 17 -5.152 6.792 5.954 1.00 0.00 H new ATOM 0 HB THR A 17 -6.437 7.998 4.289 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.548 7.099 4.760 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.720 6.838 2.532 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.969 6.579 2.347 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.992 5.291 3.028 1.00 0.00 H new ATOM 195 N LEU A 18 -5.129 3.938 4.445 1.00 0.00 N ATOM 196 CA LEU A 18 -5.332 2.502 4.600 1.00 0.00 C ATOM 197 C LEU A 18 -4.457 1.946 5.720 1.00 0.00 C ATOM 198 O LEU A 18 -4.930 1.207 6.583 1.00 0.00 O ATOM 199 CB LEU A 18 -5.021 1.778 3.288 1.00 0.00 C ATOM 200 CG LEU A 18 -4.736 0.280 3.399 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.032 -0.501 3.552 1.00 0.00 C ATOM 202 CD2 LEU A 18 -3.958 -0.206 2.185 1.00 0.00 C ATOM 0 H LEU A 18 -4.556 4.199 3.643 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.377 2.334 4.862 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.863 1.918 2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.158 2.258 2.827 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.128 0.111 4.287 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.809 -1.565 3.629 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.551 -0.173 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.667 -0.326 2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.764 -1.274 2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.541 -0.023 1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.011 0.330 2.121 1.00 0.00 H new ATOM 214 N CYS A 19 -3.179 2.310 5.700 1.00 0.00 N ATOM 215 CA CYS A 19 -2.237 1.850 6.714 1.00 0.00 C ATOM 216 C CYS A 19 -1.960 2.948 7.736 1.00 0.00 C ATOM 217 O CYS A 19 -1.101 2.800 8.605 1.00 0.00 O ATOM 218 CB CYS A 19 -0.928 1.405 6.059 1.00 0.00 C ATOM 219 SG CYS A 19 -1.148 0.521 4.482 1.00 0.00 S ATOM 0 H CYS A 19 -2.772 2.922 4.993 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.683 1.001 7.231 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.304 2.282 5.888 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.388 0.760 6.752 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.203 0.863 3.657 1.00 0.00 H new ATOM 224 N GLY A 20 -2.694 4.051 7.626 1.00 0.00 N ATOM 225 CA GLY A 20 -2.513 5.158 8.547 1.00 0.00 C ATOM 226 C GLY A 20 -1.070 5.618 8.625 1.00 0.00 C ATOM 227 O GLY A 20 -0.649 6.199 9.625 1.00 0.00 O ATOM 0 H GLY A 20 -3.411 4.198 6.915 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.141 5.993 8.235 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.850 4.860 9.540 1.00 0.00 H new ATOM 231 N VAL A 21 -0.310 5.355 7.567 1.00 0.00 N ATOM 232 CA VAL A 21 1.094 5.745 7.519 1.00 0.00 C ATOM 233 C VAL A 21 1.297 6.962 6.624 1.00 0.00 C ATOM 234 O VAL A 21 1.390 6.840 5.402 1.00 0.00 O ATOM 235 CB VAL A 21 1.980 4.593 7.009 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.438 5.024 6.953 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.812 3.363 7.888 1.00 0.00 C ATOM 0 H VAL A 21 -0.643 4.874 6.732 1.00 0.00 H new ATOM 0 HA VAL A 21 1.387 5.995 8.539 1.00 0.00 H new ATOM 0 HB VAL A 21 1.664 4.335 5.998 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.048 4.197 6.590 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.541 5.874 6.278 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.771 5.311 7.950 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.445 2.559 7.513 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.100 3.605 8.911 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.770 3.043 7.870 1.00 0.00 H new ATOM 247 N LYS A 22 1.365 8.138 7.239 1.00 0.00 N ATOM 248 CA LYS A 22 1.559 9.379 6.499 1.00 0.00 C ATOM 249 C LYS A 22 3.001 9.509 6.022 1.00 0.00 C ATOM 250 O LYS A 22 3.918 9.686 6.825 1.00 0.00 O ATOM 251 CB LYS A 22 1.190 10.580 7.373 1.00 0.00 C ATOM 252 CG LYS A 22 1.566 11.918 6.759 1.00 0.00 C ATOM 253 CD LYS A 22 1.843 12.963 7.826 1.00 0.00 C ATOM 254 CE LYS A 22 2.542 14.182 7.244 1.00 0.00 C ATOM 255 NZ LYS A 22 3.942 13.877 6.839 1.00 0.00 N ATOM 0 H LYS A 22 1.289 8.257 8.249 1.00 0.00 H new ATOM 0 HA LYS A 22 0.907 9.358 5.626 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.117 10.565 7.562 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.685 10.481 8.339 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.448 11.796 6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.759 12.262 6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.905 13.267 8.291 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.461 12.528 8.611 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.984 14.542 6.380 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.544 14.986 7.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.427 14.758 6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.444 13.430 7.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.935 13.229 6.026 1.00 0.00 H new ATOM 269 N TYR A 23 3.196 9.420 4.711 1.00 0.00 N ATOM 270 CA TYR A 23 4.528 9.527 4.127 1.00 0.00 C ATOM 271 C TYR A 23 5.127 10.906 4.384 1.00 0.00 C ATOM 272 O TYR A 23 4.430 11.829 4.805 1.00 0.00 O ATOM 273 CB TYR A 23 4.471 9.256 2.622 1.00 0.00 C ATOM 274 CG TYR A 23 3.380 8.288 2.222 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.271 7.043 2.831 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.459 8.618 1.236 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.277 6.156 2.468 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.461 7.737 0.868 1.00 0.00 C ATOM 279 CZ TYR A 23 1.374 6.507 1.486 1.00 0.00 C ATOM 280 OH TYR A 23 0.382 5.626 1.122 1.00 0.00 O ATOM 0 H TYR A 23 2.449 9.274 4.032 1.00 0.00 H new ATOM 0 HA TYR A 23 5.165 8.780 4.601 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.319 10.199 2.097 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.433 8.861 2.296 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.976 6.765 3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.524 9.580 0.749 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.207 5.192 2.950 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.752 8.010 0.100 1.00 0.00 H new ATOM 0 HH TYR A 23 0.392 4.855 1.726 1.00 0.00 H new ATOM 290 N SER A 24 6.424 11.038 4.127 1.00 0.00 N ATOM 291 CA SER A 24 7.120 12.303 4.333 1.00 0.00 C ATOM 292 C SER A 24 7.324 13.032 3.009 1.00 0.00 C ATOM 293 O SER A 24 7.284 12.424 1.940 1.00 0.00 O ATOM 294 CB SER A 24 8.471 12.062 5.009 1.00 0.00 C ATOM 295 OG SER A 24 8.339 12.049 6.420 1.00 0.00 O ATOM 0 H SER A 24 7.015 10.284 3.776 1.00 0.00 H new ATOM 0 HA SER A 24 6.504 12.927 4.981 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.887 11.113 4.671 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.174 12.841 4.713 1.00 0.00 H new ATOM 0 HG SER A 24 9.215 11.892 6.829 1.00 0.00 H new ATOM 301 N ALA A 25 7.544 14.341 3.089 1.00 0.00 N ATOM 302 CA ALA A 25 7.756 15.154 1.898 1.00 0.00 C ATOM 303 C ALA A 25 8.588 14.405 0.863 1.00 0.00 C ATOM 304 O ALA A 25 8.428 14.608 -0.341 1.00 0.00 O ATOM 305 CB ALA A 25 8.430 16.467 2.269 1.00 0.00 C ATOM 0 H ALA A 25 7.580 14.860 3.966 1.00 0.00 H new ATOM 0 HA ALA A 25 6.783 15.369 1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.582 17.064 1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.798 17.016 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.393 16.262 2.736 1.00 0.00 H new ATOM 311 N ARG A 26 9.477 13.539 1.339 1.00 0.00 N ATOM 312 CA ARG A 26 10.335 12.761 0.454 1.00 0.00 C ATOM 313 C ARG A 26 9.627 11.493 -0.014 1.00 0.00 C ATOM 314 O ARG A 26 9.271 11.363 -1.186 1.00 0.00 O ATOM 315 CB ARG A 26 11.640 12.397 1.164 1.00 0.00 C ATOM 316 CG ARG A 26 12.742 11.945 0.220 1.00 0.00 C ATOM 317 CD ARG A 26 14.069 11.789 0.947 1.00 0.00 C ATOM 318 NE ARG A 26 15.192 11.684 0.019 1.00 0.00 N ATOM 319 CZ ARG A 26 16.460 11.596 0.407 1.00 0.00 C ATOM 320 NH1 ARG A 26 16.763 11.599 1.697 1.00 0.00 N ATOM 321 NH2 ARG A 26 17.426 11.504 -0.498 1.00 0.00 N ATOM 0 H ARG A 26 9.622 13.359 2.332 1.00 0.00 H new ATOM 0 HA ARG A 26 10.563 13.372 -0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.989 13.261 1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.442 11.603 1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.463 10.996 -0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.851 12.669 -0.587 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.223 12.642 1.608 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.035 10.900 1.577 1.00 0.00 H new ATOM 0 HE ARG A 26 14.992 11.678 -0.981 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.022 11.669 2.395 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.737 11.531 1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 26 17.195 11.501 -1.492 1.00 0.00 H new ATOM 0 HH22 ARG A 26 18.399 11.436 -0.200 1.00 0.00 H new ATOM 335 N LEU A 27 9.426 10.559 0.910 1.00 0.00 N ATOM 336 CA LEU A 27 8.761 9.300 0.593 1.00 0.00 C ATOM 337 C LEU A 27 7.635 9.517 -0.414 1.00 0.00 C ATOM 338 O LEU A 27 7.080 10.611 -0.513 1.00 0.00 O ATOM 339 CB LEU A 27 8.204 8.660 1.866 1.00 0.00 C ATOM 340 CG LEU A 27 7.651 7.242 1.718 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.723 6.303 1.189 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.107 6.740 3.048 1.00 0.00 C ATOM 0 H LEU A 27 9.714 10.650 1.884 1.00 0.00 H new ATOM 0 HA LEU A 27 9.498 8.631 0.149 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.995 8.644 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.410 9.299 2.253 1.00 0.00 H new ATOM 0 HG LEU A 27 6.832 7.265 0.999 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.311 5.299 1.090 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.064 6.652 0.215 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.564 6.283 1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.718 5.730 2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.907 6.732 3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.306 7.398 3.385 1.00 0.00 H new ATOM 354 N SER A 28 7.303 8.467 -1.158 1.00 0.00 N ATOM 355 CA SER A 28 6.245 8.543 -2.158 1.00 0.00 C ATOM 356 C SER A 28 5.286 7.364 -2.025 1.00 0.00 C ATOM 357 O SER A 28 5.683 6.269 -1.624 1.00 0.00 O ATOM 358 CB SER A 28 6.845 8.571 -3.565 1.00 0.00 C ATOM 359 OG SER A 28 7.814 9.598 -3.686 1.00 0.00 O ATOM 0 H SER A 28 7.752 7.554 -1.087 1.00 0.00 H new ATOM 0 HA SER A 28 5.686 9.464 -1.991 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.302 7.607 -3.788 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.053 8.725 -4.298 1.00 0.00 H new ATOM 0 HG SER A 28 8.184 9.594 -4.594 1.00 0.00 H new ATOM 365 N ILE A 29 4.023 7.596 -2.365 1.00 0.00 N ATOM 366 CA ILE A 29 3.007 6.553 -2.286 1.00 0.00 C ATOM 367 C ILE A 29 3.546 5.220 -2.794 1.00 0.00 C ATOM 368 O ILE A 29 3.200 4.160 -2.272 1.00 0.00 O ATOM 369 CB ILE A 29 1.751 6.928 -3.094 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.727 5.792 -3.043 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.124 7.247 -4.534 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.084 5.767 -1.766 1.00 0.00 C ATOM 0 H ILE A 29 3.678 8.497 -2.698 1.00 0.00 H new ATOM 0 HA ILE A 29 2.737 6.455 -1.235 1.00 0.00 H new ATOM 0 HB ILE A 29 1.303 7.816 -2.649 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.050 5.885 -3.892 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.247 4.840 -3.153 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.226 7.510 -5.093 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.821 8.085 -4.552 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.593 6.375 -4.990 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.789 4.937 -1.799 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.584 5.642 -0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.632 6.704 -1.664 1.00 0.00 H new ATOM 384 N ARG A 30 4.397 5.282 -3.813 1.00 0.00 N ATOM 385 CA ARG A 30 4.985 4.080 -4.392 1.00 0.00 C ATOM 386 C ARG A 30 5.947 3.419 -3.410 1.00 0.00 C ATOM 387 O ARG A 30 5.754 2.269 -3.014 1.00 0.00 O ATOM 388 CB ARG A 30 5.718 4.419 -5.691 1.00 0.00 C ATOM 389 CG ARG A 30 4.839 4.329 -6.928 1.00 0.00 C ATOM 390 CD ARG A 30 5.485 5.014 -8.122 1.00 0.00 C ATOM 391 NE ARG A 30 4.733 4.791 -9.353 1.00 0.00 N ATOM 392 CZ ARG A 30 4.724 3.637 -10.011 1.00 0.00 C ATOM 393 NH1 ARG A 30 5.424 2.606 -9.557 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.015 3.512 -11.125 1.00 0.00 N ATOM 0 H ARG A 30 4.695 6.152 -4.255 1.00 0.00 H new ATOM 0 HA ARG A 30 4.178 3.380 -4.611 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.124 5.428 -5.617 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.565 3.743 -5.807 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.650 3.282 -7.166 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.872 4.789 -6.723 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.557 6.085 -7.930 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.502 4.643 -8.246 1.00 0.00 H new ATOM 0 HE ARG A 30 4.184 5.564 -9.729 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.971 2.698 -8.701 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.416 1.721 -10.064 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.476 4.303 -11.478 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.009 2.625 -11.629 1.00 0.00 H new ATOM 408 N ASP A 31 6.984 4.153 -3.021 1.00 0.00 N ATOM 409 CA ASP A 31 7.977 3.639 -2.085 1.00 0.00 C ATOM 410 C ASP A 31 7.303 2.940 -0.908 1.00 0.00 C ATOM 411 O ASP A 31 7.823 1.959 -0.374 1.00 0.00 O ATOM 412 CB ASP A 31 8.868 4.774 -1.578 1.00 0.00 C ATOM 413 CG ASP A 31 9.867 5.236 -2.621 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.728 4.423 -3.018 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.786 6.409 -3.041 1.00 0.00 O ATOM 0 H ASP A 31 7.159 5.106 -3.340 1.00 0.00 H new ATOM 0 HA ASP A 31 8.594 2.911 -2.612 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.244 5.616 -1.279 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.403 4.442 -0.688 1.00 0.00 H new ATOM 420 N HIS A 32 6.144 3.453 -0.506 1.00 0.00 N ATOM 421 CA HIS A 32 5.400 2.878 0.609 1.00 0.00 C ATOM 422 C HIS A 32 4.790 1.535 0.220 1.00 0.00 C ATOM 423 O HIS A 32 5.218 0.485 0.701 1.00 0.00 O ATOM 424 CB HIS A 32 4.300 3.838 1.064 1.00 0.00 C ATOM 425 CG HIS A 32 3.435 3.284 2.154 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.897 3.035 3.429 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.128 2.933 2.153 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.912 2.553 4.165 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.827 2.481 3.415 1.00 0.00 N ATOM 0 H HIS A 32 5.700 4.265 -0.935 1.00 0.00 H new ATOM 0 HA HIS A 32 6.095 2.716 1.433 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.758 4.764 1.410 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.674 4.092 0.209 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.850 3.198 3.753 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.448 2.996 1.316 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.982 2.266 5.204 1.00 0.00 H new ATOM 437 N ILE A 33 3.788 1.576 -0.652 1.00 0.00 N ATOM 438 CA ILE A 33 3.120 0.362 -1.105 1.00 0.00 C ATOM 439 C ILE A 33 4.131 -0.726 -1.449 1.00 0.00 C ATOM 440 O ILE A 33 3.821 -1.916 -1.394 1.00 0.00 O ATOM 441 CB ILE A 33 2.234 0.633 -2.336 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.077 1.189 -3.485 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.113 1.597 -1.979 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.317 1.312 -4.787 1.00 0.00 C ATOM 0 H ILE A 33 3.421 2.436 -1.059 1.00 0.00 H new ATOM 0 HA ILE A 33 2.491 0.022 -0.283 1.00 0.00 H new ATOM 0 HB ILE A 33 1.788 -0.308 -2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.459 2.170 -3.203 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.941 0.542 -3.638 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.496 1.779 -2.859 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.500 1.165 -1.188 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.539 2.539 -1.634 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.977 1.713 -5.557 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.957 0.329 -5.093 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.469 1.983 -4.651 1.00 0.00 H new ATOM 456 N PHE A 34 5.342 -0.310 -1.803 1.00 0.00 N ATOM 457 CA PHE A 34 6.401 -1.249 -2.156 1.00 0.00 C ATOM 458 C PHE A 34 7.174 -1.687 -0.916 1.00 0.00 C ATOM 459 O PHE A 34 8.332 -2.097 -1.006 1.00 0.00 O ATOM 460 CB PHE A 34 7.356 -0.616 -3.169 1.00 0.00 C ATOM 461 CG PHE A 34 6.956 -0.851 -4.598 1.00 0.00 C ATOM 462 CD1 PHE A 34 6.076 0.007 -5.235 1.00 0.00 C ATOM 463 CD2 PHE A 34 7.461 -1.932 -5.303 1.00 0.00 C ATOM 464 CE1 PHE A 34 5.706 -0.206 -6.550 1.00 0.00 C ATOM 465 CE2 PHE A 34 7.095 -2.151 -6.618 1.00 0.00 C ATOM 466 CZ PHE A 34 6.216 -1.287 -7.242 1.00 0.00 C ATOM 0 H PHE A 34 5.615 0.672 -1.853 1.00 0.00 H new ATOM 0 HA PHE A 34 5.938 -2.128 -2.604 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.407 0.457 -2.986 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.358 -1.015 -3.010 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.673 0.853 -4.698 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.148 -2.611 -4.820 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.019 0.472 -7.035 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.496 -2.997 -7.157 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.928 -1.457 -8.269 1.00 0.00 H new ATOM 476 N SER A 35 6.526 -1.597 0.241 1.00 0.00 N ATOM 477 CA SER A 35 7.154 -1.980 1.501 1.00 0.00 C ATOM 478 C SER A 35 6.275 -2.962 2.269 1.00 0.00 C ATOM 479 O SER A 35 5.047 -2.909 2.189 1.00 0.00 O ATOM 480 CB SER A 35 7.424 -0.741 2.357 1.00 0.00 C ATOM 481 OG SER A 35 8.480 -0.975 3.274 1.00 0.00 O ATOM 0 H SER A 35 5.567 -1.262 0.332 1.00 0.00 H new ATOM 0 HA SER A 35 8.101 -2.469 1.274 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.677 0.102 1.713 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.520 -0.467 2.901 1.00 0.00 H new ATOM 0 HG SER A 35 8.634 -0.168 3.808 1.00 0.00 H new ATOM 487 N LYS A 36 6.912 -3.858 3.015 1.00 0.00 N ATOM 488 CA LYS A 36 6.191 -4.853 3.800 1.00 0.00 C ATOM 489 C LYS A 36 5.132 -4.191 4.675 1.00 0.00 C ATOM 490 O LYS A 36 3.962 -4.572 4.644 1.00 0.00 O ATOM 491 CB LYS A 36 7.165 -5.648 4.672 1.00 0.00 C ATOM 492 CG LYS A 36 6.519 -6.819 5.393 1.00 0.00 C ATOM 493 CD LYS A 36 5.889 -6.386 6.706 1.00 0.00 C ATOM 494 CE LYS A 36 5.306 -7.571 7.461 1.00 0.00 C ATOM 495 NZ LYS A 36 6.304 -8.192 8.375 1.00 0.00 N ATOM 0 H LYS A 36 7.927 -3.916 3.093 1.00 0.00 H new ATOM 0 HA LYS A 36 5.693 -5.534 3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.978 -6.020 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.609 -4.979 5.409 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.758 -7.266 4.753 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.268 -7.588 5.584 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.638 -5.892 7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.104 -5.655 6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.440 -7.244 8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.952 -8.317 6.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.868 -8.996 8.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.119 -8.527 7.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.623 -7.488 9.071 1.00 0.00 H new ATOM 509 N GLN A 37 5.550 -3.198 5.454 1.00 0.00 N ATOM 510 CA GLN A 37 4.636 -2.484 6.337 1.00 0.00 C ATOM 511 C GLN A 37 3.269 -2.312 5.682 1.00 0.00 C ATOM 512 O GLN A 37 2.234 -2.521 6.317 1.00 0.00 O ATOM 513 CB GLN A 37 5.213 -1.116 6.705 1.00 0.00 C ATOM 514 CG GLN A 37 5.445 -0.211 5.505 1.00 0.00 C ATOM 515 CD GLN A 37 5.935 1.168 5.901 1.00 0.00 C ATOM 516 OE1 GLN A 37 7.025 1.587 5.513 1.00 0.00 O ATOM 517 NE2 GLN A 37 5.128 1.883 6.678 1.00 0.00 N ATOM 0 H GLN A 37 6.515 -2.870 5.491 1.00 0.00 H new ATOM 0 HA GLN A 37 4.512 -3.075 7.245 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.534 -0.619 7.398 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.157 -1.259 7.230 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.174 -0.675 4.840 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.517 -0.115 4.942 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.233 1.496 6.976 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.404 2.819 6.976 1.00 0.00 H new ATOM 526 N HIS A 38 3.272 -1.932 4.409 1.00 0.00 N ATOM 527 CA HIS A 38 2.031 -1.732 3.668 1.00 0.00 C ATOM 528 C HIS A 38 1.423 -3.070 3.257 1.00 0.00 C ATOM 529 O HIS A 38 0.226 -3.299 3.435 1.00 0.00 O ATOM 530 CB HIS A 38 2.285 -0.872 2.429 1.00 0.00 C ATOM 531 CG HIS A 38 1.124 -0.828 1.483 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.239 0.228 1.428 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.708 -1.716 0.551 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.674 -0.014 0.503 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.411 -1.187 -0.044 1.00 0.00 N ATOM 0 H HIS A 38 4.119 -1.756 3.869 1.00 0.00 H new ATOM 0 HA HIS A 38 1.326 -1.217 4.320 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.525 0.143 2.744 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.158 -1.257 1.902 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.170 -2.664 0.318 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.495 0.637 0.240 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.951 -1.629 -0.788 1.00 0.00 H new ATOM 543 N ILE A 39 2.255 -3.948 2.706 1.00 0.00 N ATOM 544 CA ILE A 39 1.798 -5.262 2.271 1.00 0.00 C ATOM 545 C ILE A 39 0.852 -5.883 3.293 1.00 0.00 C ATOM 546 O ILE A 39 -0.313 -6.146 2.997 1.00 0.00 O ATOM 547 CB ILE A 39 2.982 -6.220 2.036 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.891 -5.679 0.931 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.476 -7.610 1.680 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.153 -5.329 -0.342 1.00 0.00 C ATOM 0 H ILE A 39 3.248 -3.773 2.551 1.00 0.00 H new ATOM 0 HA ILE A 39 1.266 -5.115 1.331 1.00 0.00 H new ATOM 0 HB ILE A 39 3.562 -6.291 2.956 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.407 -4.792 1.298 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.656 -6.422 0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.324 -8.275 1.517 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.865 -7.995 2.496 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.876 -7.557 0.771 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.860 -4.952 -1.081 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.660 -6.219 -0.733 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.406 -4.563 -0.131 1.00 0.00 H new ATOM 562 N SER A 40 1.362 -6.112 4.500 1.00 0.00 N ATOM 563 CA SER A 40 0.563 -6.703 5.567 1.00 0.00 C ATOM 564 C SER A 40 -0.835 -6.094 5.600 1.00 0.00 C ATOM 565 O SER A 40 -1.838 -6.808 5.572 1.00 0.00 O ATOM 566 CB SER A 40 1.251 -6.503 6.918 1.00 0.00 C ATOM 567 OG SER A 40 2.108 -7.591 7.220 1.00 0.00 O ATOM 0 H SER A 40 2.324 -5.897 4.763 1.00 0.00 H new ATOM 0 HA SER A 40 0.470 -7.771 5.369 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.825 -5.577 6.904 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.499 -6.400 7.701 1.00 0.00 H new ATOM 0 HG SER A 40 2.284 -7.611 8.184 1.00 0.00 H new ATOM 573 N LYS A 41 -0.895 -4.768 5.661 1.00 0.00 N ATOM 574 CA LYS A 41 -2.168 -4.060 5.697 1.00 0.00 C ATOM 575 C LYS A 41 -3.065 -4.494 4.542 1.00 0.00 C ATOM 576 O LYS A 41 -4.260 -4.728 4.725 1.00 0.00 O ATOM 577 CB LYS A 41 -1.937 -2.548 5.636 1.00 0.00 C ATOM 578 CG LYS A 41 -3.003 -1.740 6.356 1.00 0.00 C ATOM 579 CD LYS A 41 -2.725 -1.654 7.847 1.00 0.00 C ATOM 580 CE LYS A 41 -3.996 -1.377 8.636 1.00 0.00 C ATOM 581 NZ LYS A 41 -3.799 -1.586 10.097 1.00 0.00 N ATOM 0 H LYS A 41 -0.075 -4.162 5.687 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.666 -4.308 6.634 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.964 -2.320 6.071 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.900 -2.236 4.592 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.046 -0.736 5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.979 -2.197 6.193 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.279 -2.588 8.189 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.998 -0.865 8.038 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.319 -0.352 8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.794 -2.029 8.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.688 -1.387 10.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.516 -2.571 10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.056 -0.946 10.442 1.00 0.00 H new ATOM 595 N VAL A 42 -2.481 -4.601 3.353 1.00 0.00 N ATOM 596 CA VAL A 42 -3.227 -5.009 2.169 1.00 0.00 C ATOM 597 C VAL A 42 -3.782 -6.420 2.329 1.00 0.00 C ATOM 598 O VAL A 42 -4.818 -6.759 1.756 1.00 0.00 O ATOM 599 CB VAL A 42 -2.348 -4.956 0.905 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.154 -5.346 -0.324 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.741 -3.571 0.737 1.00 0.00 C ATOM 0 H VAL A 42 -1.493 -4.411 3.184 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.053 -4.306 2.058 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.535 -5.673 1.019 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.516 -5.302 -1.207 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.536 -6.360 -0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.989 -4.656 -0.446 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.123 -3.551 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.538 -2.833 0.645 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.126 -3.335 1.606 1.00 0.00 H new