USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 240 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 32 CYS SG : rot 180:sc= 0.172! USER MOD Set 1.2: A 34 CYS SG : rot -86:sc= 0.606 USER MOD Set 1.3: A 36 SER OG : rot 104:sc= 1.42 USER MOD Set 2.1: A 18 CYS SG : rot 143:sc= 0.0126 USER MOD Set 2.2: A 21 CYS SG : rot -32:sc= -1.54 USER MOD Set 2.3: A 23 LYS NZ :NH3+ 147:sc= 1.15 (180deg=-0.00619) USER MOD Set 2.4: A 39 CYS SG : rot -126:sc= -0.204 USER MOD Set 2.5: A 42 HIS : no HE2:sc= -3.65! C(o=-4.2!,f=-19!) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.842 F(o=-0.0065,f=0.84) USER MOD Single : A 20 SER OG : rot -150:sc= -0.208 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -163:sc= -0.011 (180deg=-0.235) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.142 -1.280 0.976 1.00 0.00 N ATOM 198 CA ASN A 16 -5.745 -2.659 1.238 1.00 0.00 C ATOM 199 C ASN A 16 -5.071 -3.273 0.015 1.00 0.00 C ATOM 200 O ASN A 16 -5.707 -3.977 -0.769 1.00 0.00 O ATOM 201 CB ASN A 16 -6.962 -3.495 1.637 1.00 0.00 C ATOM 202 CG ASN A 16 -8.225 -3.058 0.920 1.00 0.00 C ATOM 203 OD1 ASN A 16 -9.262 -2.743 1.686 1.00 0.00 O flip ATOM 204 ND2 ASN A 16 -8.266 -3.004 -0.310 1.00 0.00 N flip ATOM 0 HA ASN A 16 -5.030 -2.655 2.061 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.767 -4.544 1.416 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.114 -3.419 2.714 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.444 -3.256 -0.859 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.122 -2.708 -0.779 1.00 0.00 H new ATOM 211 N ARG A 17 -3.779 -3.001 -0.140 1.00 0.00 N ATOM 212 CA ARG A 17 -3.018 -3.526 -1.268 1.00 0.00 C ATOM 213 C ARG A 17 -1.522 -3.312 -1.061 1.00 0.00 C ATOM 214 O ARG A 17 -1.107 -2.400 -0.344 1.00 0.00 O ATOM 215 CB ARG A 17 -3.465 -2.855 -2.568 1.00 0.00 C ATOM 216 CG ARG A 17 -4.675 -3.514 -3.209 1.00 0.00 C ATOM 217 CD ARG A 17 -4.777 -3.174 -4.688 1.00 0.00 C ATOM 218 NE ARG A 17 -6.148 -3.277 -5.180 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.695 -4.413 -5.599 1.00 0.00 C ATOM 220 NH1 ARG A 17 -5.990 -5.536 -5.586 1.00 0.00 N ATOM 221 NH2 ARG A 17 -7.949 -4.427 -6.033 1.00 0.00 N ATOM 0 H ARG A 17 -3.238 -2.421 0.501 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.208 -4.597 -1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.696 -1.809 -2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.637 -2.868 -3.277 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.609 -4.595 -3.087 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.581 -3.190 -2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.408 -2.162 -4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.135 -3.845 -5.259 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.717 -2.431 -5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.026 -5.529 -5.254 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.412 -6.407 -5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.494 -3.565 -6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.368 -5.300 -6.354 1.00 0.00 H new ATOM 235 N CYS A 18 -0.715 -4.159 -1.692 1.00 0.00 N ATOM 236 CA CYS A 18 0.735 -4.064 -1.577 1.00 0.00 C ATOM 237 C CYS A 18 1.299 -3.083 -2.600 1.00 0.00 C ATOM 238 O CYS A 18 0.906 -3.091 -3.767 1.00 0.00 O ATOM 239 CB CYS A 18 1.373 -5.442 -1.769 1.00 0.00 C ATOM 240 SG CYS A 18 3.165 -5.483 -1.441 1.00 0.00 S ATOM 0 H CYS A 18 -1.041 -4.919 -2.289 1.00 0.00 H new ATOM 0 HA CYS A 18 0.973 -3.696 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.877 -6.155 -1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.194 -5.774 -2.791 1.00 0.00 H new ATOM 0 HG CYS A 18 3.476 -6.609 -0.871 1.00 0.00 H new ATOM 245 N PHE A 19 2.223 -2.239 -2.155 1.00 0.00 N ATOM 246 CA PHE A 19 2.842 -1.250 -3.031 1.00 0.00 C ATOM 247 C PHE A 19 3.995 -1.866 -3.817 1.00 0.00 C ATOM 248 O PHE A 19 4.905 -1.164 -4.258 1.00 0.00 O ATOM 249 CB PHE A 19 3.345 -0.058 -2.214 1.00 0.00 C ATOM 250 CG PHE A 19 3.778 1.106 -3.058 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.841 1.949 -3.633 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.123 1.359 -3.276 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.237 3.021 -4.411 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.525 2.429 -4.053 1.00 0.00 C ATOM 255 CZ PHE A 19 4.581 3.262 -4.620 1.00 0.00 C ATOM 0 H PHE A 19 2.560 -2.219 -1.193 1.00 0.00 H new ATOM 0 HA PHE A 19 2.088 -0.904 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.555 0.268 -1.537 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.183 -0.379 -1.595 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.789 1.767 -3.472 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.866 0.712 -2.833 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.496 3.669 -4.855 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.577 2.613 -4.217 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.893 4.100 -5.226 1.00 0.00 H new ATOM 265 N SER A 20 3.951 -3.184 -3.987 1.00 0.00 N ATOM 266 CA SER A 20 4.994 -3.896 -4.716 1.00 0.00 C ATOM 267 C SER A 20 4.386 -4.897 -5.695 1.00 0.00 C ATOM 268 O SER A 20 4.828 -5.011 -6.838 1.00 0.00 O ATOM 269 CB SER A 20 5.923 -4.620 -3.740 1.00 0.00 C ATOM 270 OG SER A 20 7.014 -3.796 -3.369 1.00 0.00 O ATOM 0 H SER A 20 3.204 -3.780 -3.630 1.00 0.00 H new ATOM 0 HA SER A 20 5.571 -3.165 -5.282 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.365 -4.912 -2.851 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.295 -5.536 -4.198 1.00 0.00 H new ATOM 0 HG SER A 20 7.794 -4.355 -3.171 1.00 0.00 H new ATOM 276 N CYS A 21 3.369 -5.619 -5.237 1.00 0.00 N ATOM 277 CA CYS A 21 2.699 -6.611 -6.069 1.00 0.00 C ATOM 278 C CYS A 21 1.212 -6.296 -6.201 1.00 0.00 C ATOM 279 O CYS A 21 0.485 -6.976 -6.923 1.00 0.00 O ATOM 280 CB CYS A 21 2.885 -8.011 -5.480 1.00 0.00 C ATOM 281 SG CYS A 21 2.570 -8.111 -3.689 1.00 0.00 S ATOM 0 H CYS A 21 2.991 -5.536 -4.293 1.00 0.00 H new ATOM 0 HA CYS A 21 3.148 -6.579 -7.062 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.217 -8.702 -5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.904 -8.345 -5.678 1.00 0.00 H new ATOM 0 HG CYS A 21 2.910 -6.990 -3.125 1.00 0.00 H new ATOM 286 N ASN A 22 0.768 -5.259 -5.498 1.00 0.00 N ATOM 287 CA ASN A 22 -0.632 -4.853 -5.536 1.00 0.00 C ATOM 288 C ASN A 22 -1.529 -5.940 -4.952 1.00 0.00 C ATOM 289 O ASN A 22 -2.713 -6.027 -5.282 1.00 0.00 O ATOM 290 CB ASN A 22 -1.056 -4.543 -6.973 1.00 0.00 C ATOM 291 CG ASN A 22 -0.867 -3.081 -7.329 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.240 -2.548 -7.245 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.950 -2.425 -7.730 1.00 0.00 N ATOM 0 H ASN A 22 1.357 -4.685 -4.895 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.740 -3.953 -4.931 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.477 -5.159 -7.661 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.103 -4.814 -7.106 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.884 -1.439 -7.983 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.847 -2.907 -7.785 1.00 0.00 H new ATOM 300 N LYS A 23 -0.959 -6.767 -4.083 1.00 0.00 N ATOM 301 CA LYS A 23 -1.706 -7.847 -3.450 1.00 0.00 C ATOM 302 C LYS A 23 -2.540 -7.323 -2.285 1.00 0.00 C ATOM 303 O LYS A 23 -2.007 -6.997 -1.224 1.00 0.00 O ATOM 304 CB LYS A 23 -0.750 -8.936 -2.958 1.00 0.00 C ATOM 305 CG LYS A 23 -1.259 -9.687 -1.740 1.00 0.00 C ATOM 306 CD LYS A 23 -0.662 -11.082 -1.655 1.00 0.00 C ATOM 307 CE LYS A 23 0.653 -11.079 -0.891 1.00 0.00 C ATOM 308 NZ LYS A 23 1.818 -10.865 -1.794 1.00 0.00 N ATOM 0 H LYS A 23 0.019 -6.710 -3.801 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.380 -8.273 -4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.575 -9.647 -3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.212 -8.482 -2.719 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.011 -9.129 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.346 -9.757 -1.783 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.368 -11.752 -1.164 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.499 -11.471 -2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.631 -10.295 -0.134 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.770 -12.027 -0.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.555 -10.333 -1.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.199 -11.785 -2.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.515 -10.327 -2.631 1.00 0.00 H new ATOM 322 N LYS A 24 -3.850 -7.246 -2.490 1.00 0.00 N ATOM 323 CA LYS A 24 -4.759 -6.764 -1.456 1.00 0.00 C ATOM 324 C LYS A 24 -4.315 -7.239 -0.077 1.00 0.00 C ATOM 325 O LYS A 24 -4.289 -8.439 0.199 1.00 0.00 O ATOM 326 CB LYS A 24 -6.185 -7.243 -1.738 1.00 0.00 C ATOM 327 CG LYS A 24 -6.360 -8.746 -1.600 1.00 0.00 C ATOM 328 CD LYS A 24 -7.658 -9.216 -2.233 1.00 0.00 C ATOM 329 CE LYS A 24 -7.984 -10.648 -1.838 1.00 0.00 C ATOM 330 NZ LYS A 24 -9.353 -11.045 -2.271 1.00 0.00 N ATOM 0 H LYS A 24 -4.307 -7.511 -3.363 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.739 -5.674 -1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.870 -6.742 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.467 -6.944 -2.748 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.519 -9.256 -2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.349 -9.019 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.472 -8.559 -1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.582 -9.145 -3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.253 -11.323 -2.283 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.900 -10.755 -0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.537 -12.027 -1.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.053 -10.417 -1.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.426 -10.968 -3.306 1.00 0.00 H new ATOM 344 N VAL A 25 -3.968 -6.291 0.788 1.00 0.00 N ATOM 345 CA VAL A 25 -3.528 -6.614 2.140 1.00 0.00 C ATOM 346 C VAL A 25 -4.629 -6.336 3.158 1.00 0.00 C ATOM 347 O VAL A 25 -4.357 -6.111 4.336 1.00 0.00 O ATOM 348 CB VAL A 25 -2.271 -5.811 2.527 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.081 -6.243 1.686 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.526 -4.319 2.379 1.00 0.00 C ATOM 0 H VAL A 25 -3.983 -5.293 0.576 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.289 -7.677 2.150 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.039 -6.015 3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.203 -5.665 1.974 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.887 -7.303 1.848 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.299 -6.071 0.632 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.628 -3.767 2.656 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.784 -4.095 1.344 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.349 -4.024 3.030 1.00 0.00 H new ATOM 360 N GLY A 26 -5.874 -6.353 2.693 1.00 0.00 N ATOM 361 CA GLY A 26 -6.999 -6.102 3.576 1.00 0.00 C ATOM 362 C GLY A 26 -6.659 -5.126 4.684 1.00 0.00 C ATOM 363 O GLY A 26 -5.972 -4.130 4.456 1.00 0.00 O ATOM 0 H GLY A 26 -6.124 -6.536 1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.833 -5.710 2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.330 -7.043 4.014 1.00 0.00 H new ATOM 367 N VAL A 27 -7.141 -5.411 5.890 1.00 0.00 N ATOM 368 CA VAL A 27 -6.885 -4.550 7.039 1.00 0.00 C ATOM 369 C VAL A 27 -5.775 -5.119 7.915 1.00 0.00 C ATOM 370 O VAL A 27 -5.744 -4.888 9.124 1.00 0.00 O ATOM 371 CB VAL A 27 -8.153 -4.361 7.892 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.268 -3.744 7.063 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.594 -5.688 8.491 1.00 0.00 C ATOM 0 H VAL A 27 -7.711 -6.231 6.097 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.573 -3.582 6.647 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.921 -3.678 8.710 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.156 -3.618 7.683 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.947 -2.772 6.687 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.502 -4.398 6.223 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.491 -5.536 9.091 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.808 -6.395 7.690 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.799 -6.085 9.122 1.00 0.00 H new ATOM 383 N MET A 28 -4.865 -5.865 7.298 1.00 0.00 N ATOM 384 CA MET A 28 -3.751 -6.467 8.022 1.00 0.00 C ATOM 385 C MET A 28 -2.441 -6.269 7.267 1.00 0.00 C ATOM 386 O MET A 28 -1.556 -7.123 7.305 1.00 0.00 O ATOM 387 CB MET A 28 -4.005 -7.959 8.243 1.00 0.00 C ATOM 388 CG MET A 28 -5.199 -8.246 9.140 1.00 0.00 C ATOM 389 SD MET A 28 -4.804 -8.090 10.893 1.00 0.00 S ATOM 390 CE MET A 28 -3.848 -9.581 11.158 1.00 0.00 C ATOM 0 H MET A 28 -4.877 -6.067 6.298 1.00 0.00 H new ATOM 0 HA MET A 28 -3.670 -5.972 8.990 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.163 -8.439 7.277 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.115 -8.410 8.682 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.009 -7.560 8.891 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.563 -9.254 8.942 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.787 -9.789 12.226 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.331 -10.417 10.652 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.844 -9.445 10.757 1.00 0.00 H new ATOM 400 N GLY A 29 -2.323 -5.135 6.581 1.00 0.00 N ATOM 401 CA GLY A 29 -1.118 -4.847 5.826 1.00 0.00 C ATOM 402 C GLY A 29 -0.089 -4.092 6.644 1.00 0.00 C ATOM 403 O GLY A 29 -0.367 -3.666 7.766 1.00 0.00 O ATOM 0 H GLY A 29 -3.041 -4.412 6.535 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.682 -5.781 5.472 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.377 -4.262 4.944 1.00 0.00 H new ATOM 407 N PHE A 30 1.105 -3.927 6.084 1.00 0.00 N ATOM 408 CA PHE A 30 2.180 -3.220 6.770 1.00 0.00 C ATOM 409 C PHE A 30 2.377 -1.826 6.182 1.00 0.00 C ATOM 410 O PHE A 30 2.859 -1.674 5.060 1.00 0.00 O ATOM 411 CB PHE A 30 3.484 -4.015 6.673 1.00 0.00 C ATOM 412 CG PHE A 30 3.611 -5.088 7.717 1.00 0.00 C ATOM 413 CD1 PHE A 30 3.036 -6.333 7.523 1.00 0.00 C ATOM 414 CD2 PHE A 30 4.305 -4.850 8.892 1.00 0.00 C ATOM 415 CE1 PHE A 30 3.152 -7.323 8.481 1.00 0.00 C ATOM 416 CE2 PHE A 30 4.425 -5.836 9.853 1.00 0.00 C ATOM 417 CZ PHE A 30 3.846 -7.073 9.648 1.00 0.00 C ATOM 0 H PHE A 30 1.352 -4.273 5.157 1.00 0.00 H new ATOM 0 HA PHE A 30 1.902 -3.117 7.819 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.550 -4.471 5.685 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.326 -3.329 6.764 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.491 -6.533 6.613 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.757 -3.884 9.059 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.701 -8.290 8.317 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.971 -5.639 10.764 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.936 -7.844 10.399 1.00 0.00 H new ATOM 427 N LYS A 31 2.000 -0.809 6.950 1.00 0.00 N ATOM 428 CA LYS A 31 2.134 0.574 6.508 1.00 0.00 C ATOM 429 C LYS A 31 3.495 1.140 6.898 1.00 0.00 C ATOM 430 O LYS A 31 3.866 1.140 8.073 1.00 0.00 O ATOM 431 CB LYS A 31 1.020 1.434 7.110 1.00 0.00 C ATOM 432 CG LYS A 31 1.217 2.924 6.892 1.00 0.00 C ATOM 433 CD LYS A 31 -0.086 3.689 7.056 1.00 0.00 C ATOM 434 CE LYS A 31 0.160 5.117 7.515 1.00 0.00 C ATOM 435 NZ LYS A 31 -0.998 6.004 7.213 1.00 0.00 N ATOM 0 H LYS A 31 1.599 -0.917 7.882 1.00 0.00 H new ATOM 0 HA LYS A 31 2.051 0.592 5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.066 1.135 6.675 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.958 1.237 8.180 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.954 3.302 7.601 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.618 3.097 5.893 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.625 3.698 6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.721 3.177 7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.354 5.125 8.588 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.053 5.507 7.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.791 6.969 7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.168 6.016 6.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.845 5.647 7.700 1.00 0.00 H new ATOM 449 N CYS A 32 4.236 1.625 5.907 1.00 0.00 N ATOM 450 CA CYS A 32 5.556 2.195 6.147 1.00 0.00 C ATOM 451 C CYS A 32 5.450 3.667 6.535 1.00 0.00 C ATOM 452 O CYS A 32 4.432 4.314 6.289 1.00 0.00 O ATOM 453 CB CYS A 32 6.432 2.047 4.901 1.00 0.00 C ATOM 454 SG CYS A 32 8.049 2.878 5.026 1.00 0.00 S ATOM 0 H CYS A 32 3.944 1.634 4.930 1.00 0.00 H new ATOM 0 HA CYS A 32 6.015 1.651 6.973 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.594 0.987 4.708 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.894 2.449 4.042 1.00 0.00 H new ATOM 0 HG CYS A 32 8.717 2.695 3.926 1.00 0.00 H new ATOM 459 N LYS A 33 6.509 4.190 7.144 1.00 0.00 N ATOM 460 CA LYS A 33 6.538 5.585 7.566 1.00 0.00 C ATOM 461 C LYS A 33 6.271 6.516 6.388 1.00 0.00 C ATOM 462 O LYS A 33 5.761 7.624 6.561 1.00 0.00 O ATOM 463 CB LYS A 33 7.891 5.921 8.198 1.00 0.00 C ATOM 464 CG LYS A 33 8.161 5.171 9.491 1.00 0.00 C ATOM 465 CD LYS A 33 9.172 5.901 10.359 1.00 0.00 C ATOM 466 CE LYS A 33 9.203 5.339 11.772 1.00 0.00 C ATOM 467 NZ LYS A 33 9.980 6.209 12.698 1.00 0.00 N ATOM 0 H LYS A 33 7.359 3.668 7.356 1.00 0.00 H new ATOM 0 HA LYS A 33 5.752 5.730 8.307 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.683 5.694 7.484 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.935 6.992 8.393 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.229 5.047 10.042 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.531 4.172 9.262 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.163 5.819 9.912 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.924 6.962 10.394 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.184 5.233 12.143 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.642 4.341 11.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.977 5.792 13.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.960 6.290 12.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.546 7.154 12.733 1.00 0.00 H new ATOM 481 N CYS A 34 6.617 6.059 5.189 1.00 0.00 N ATOM 482 CA CYS A 34 6.414 6.850 3.981 1.00 0.00 C ATOM 483 C CYS A 34 4.926 7.046 3.703 1.00 0.00 C ATOM 484 O CYS A 34 4.512 8.083 3.188 1.00 0.00 O ATOM 485 CB CYS A 34 7.082 6.171 2.784 1.00 0.00 C ATOM 486 SG CYS A 34 6.402 4.529 2.385 1.00 0.00 S ATOM 0 H CYS A 34 7.039 5.145 5.028 1.00 0.00 H new ATOM 0 HA CYS A 34 6.869 7.828 4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.981 6.816 1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.149 6.072 2.985 1.00 0.00 H new ATOM 0 HG CYS A 34 6.997 3.626 3.107 1.00 0.00 H new ATOM 491 N GLY A 35 4.127 6.041 4.049 1.00 0.00 N ATOM 492 CA GLY A 35 2.695 6.122 3.829 1.00 0.00 C ATOM 493 C GLY A 35 2.212 5.139 2.782 1.00 0.00 C ATOM 494 O GLY A 35 1.169 5.345 2.161 1.00 0.00 O ATOM 0 H GLY A 35 4.446 5.172 4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.175 5.932 4.768 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.435 7.134 3.520 1.00 0.00 H new ATOM 498 N SER A 36 2.973 4.067 2.583 1.00 0.00 N ATOM 499 CA SER A 36 2.619 3.051 1.599 1.00 0.00 C ATOM 500 C SER A 36 2.197 1.755 2.285 1.00 0.00 C ATOM 501 O SER A 36 2.642 1.450 3.392 1.00 0.00 O ATOM 502 CB SER A 36 3.800 2.785 0.663 1.00 0.00 C ATOM 503 OG SER A 36 4.329 3.996 0.153 1.00 0.00 O ATOM 0 H SER A 36 3.838 3.880 3.090 1.00 0.00 H new ATOM 0 HA SER A 36 1.778 3.423 1.014 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.578 2.242 1.199 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.478 2.149 -0.162 1.00 0.00 H new ATOM 0 HG SER A 36 5.164 4.211 0.620 1.00 0.00 H new ATOM 509 N THR A 37 1.335 0.993 1.618 1.00 0.00 N ATOM 510 CA THR A 37 0.851 -0.269 2.161 1.00 0.00 C ATOM 511 C THR A 37 1.535 -1.455 1.490 1.00 0.00 C ATOM 512 O THR A 37 1.717 -1.471 0.273 1.00 0.00 O ATOM 513 CB THR A 37 -0.674 -0.406 1.991 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.322 0.808 2.386 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.209 -1.565 2.819 1.00 0.00 C ATOM 0 H THR A 37 0.958 1.229 0.700 1.00 0.00 H new ATOM 0 HA THR A 37 1.092 -0.269 3.224 1.00 0.00 H new ATOM 0 HB THR A 37 -0.884 -0.604 0.940 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.291 0.713 2.273 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.288 -1.642 2.683 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.735 -2.492 2.496 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.988 -1.392 3.872 1.00 0.00 H new ATOM 523 N PHE A 38 1.910 -2.447 2.291 1.00 0.00 N ATOM 524 CA PHE A 38 2.574 -3.637 1.774 1.00 0.00 C ATOM 525 C PHE A 38 1.967 -4.902 2.374 1.00 0.00 C ATOM 526 O PHE A 38 1.249 -4.847 3.373 1.00 0.00 O ATOM 527 CB PHE A 38 4.073 -3.584 2.078 1.00 0.00 C ATOM 528 CG PHE A 38 4.716 -2.282 1.693 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.173 -2.075 0.402 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.865 -1.266 2.623 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.766 -0.879 0.045 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.457 -0.067 2.273 1.00 0.00 C ATOM 533 CZ PHE A 38 5.907 0.127 0.982 1.00 0.00 C ATOM 0 H PHE A 38 1.765 -2.450 3.301 1.00 0.00 H new ATOM 0 HA PHE A 38 2.430 -3.662 0.694 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.226 -3.755 3.144 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.572 -4.397 1.550 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.065 -2.858 -0.334 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.514 -1.413 3.634 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.119 -0.731 -0.965 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.567 0.717 3.008 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.368 1.063 0.705 1.00 0.00 H new ATOM 543 N CYS A 39 2.260 -6.042 1.756 1.00 0.00 N ATOM 544 CA CYS A 39 1.743 -7.322 2.226 1.00 0.00 C ATOM 545 C CYS A 39 2.763 -8.026 3.115 1.00 0.00 C ATOM 546 O CYS A 39 2.873 -9.252 3.102 1.00 0.00 O ATOM 547 CB CYS A 39 1.381 -8.216 1.039 1.00 0.00 C ATOM 548 SG CYS A 39 2.818 -8.810 0.090 1.00 0.00 S ATOM 0 H CYS A 39 2.853 -6.105 0.928 1.00 0.00 H new ATOM 0 HA CYS A 39 0.846 -7.130 2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.819 -9.076 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.720 -7.664 0.370 1.00 0.00 H new ATOM 0 HG CYS A 39 2.660 -8.516 -1.166 1.00 0.00 H new ATOM 553 N GLY A 40 3.508 -7.242 3.889 1.00 0.00 N ATOM 554 CA GLY A 40 4.509 -7.808 4.774 1.00 0.00 C ATOM 555 C GLY A 40 5.784 -8.181 4.044 1.00 0.00 C ATOM 556 O GLY A 40 6.881 -7.831 4.479 1.00 0.00 O ATOM 0 H GLY A 40 3.436 -6.225 3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.741 -7.090 5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.100 -8.694 5.261 1.00 0.00 H new ATOM 560 N SER A 41 5.641 -8.894 2.932 1.00 0.00 N ATOM 561 CA SER A 41 6.791 -9.320 2.143 1.00 0.00 C ATOM 562 C SER A 41 7.477 -8.122 1.493 1.00 0.00 C ATOM 563 O SER A 41 8.665 -8.201 1.186 1.00 0.00 O ATOM 564 CB SER A 41 6.357 -10.319 1.068 1.00 0.00 C ATOM 565 OG SER A 41 5.738 -11.454 1.648 1.00 0.00 O ATOM 0 H SER A 41 4.740 -9.189 2.557 1.00 0.00 H new ATOM 0 HA SER A 41 7.501 -9.804 2.813 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.666 -9.837 0.377 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.224 -10.631 0.486 1.00 0.00 H new ATOM 0 HG SER A 41 5.468 -12.077 0.941 1.00 0.00 H new ATOM 571 N HIS A 42 6.722 -7.050 1.301 1.00 0.00 N ATOM 572 CA HIS A 42 7.267 -5.850 0.690 1.00 0.00 C ATOM 573 C HIS A 42 7.149 -4.678 1.666 1.00 0.00 C ATOM 574 O HIS A 42 7.153 -3.508 1.284 1.00 0.00 O ATOM 575 CB HIS A 42 6.594 -5.572 -0.656 1.00 0.00 C ATOM 576 CG HIS A 42 6.583 -6.755 -1.594 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.469 -7.116 -2.331 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.560 -7.654 -1.907 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.773 -8.186 -3.051 1.00 0.00 C ATOM 580 NE2 HIS A 42 7.069 -8.518 -2.786 1.00 0.00 N ATOM 0 H HIS A 42 5.737 -6.988 1.558 1.00 0.00 H new ATOM 0 HA HIS A 42 8.326 -5.995 0.477 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.567 -5.253 -0.478 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.106 -4.741 -1.142 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.567 -6.640 -2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.563 -7.661 -1.507 1.00 0.00 H new ATOM 0 HE1 HIS A 42 5.111 -8.704 -3.729 1.00 0.00 H new ATOM 588 N ARG A 43 7.043 -5.022 2.945 1.00 0.00 N ATOM 589 CA ARG A 43 6.921 -4.020 3.998 1.00 0.00 C ATOM 590 C ARG A 43 8.232 -3.261 4.181 1.00 0.00 C ATOM 591 O ARG A 43 8.253 -2.163 4.737 1.00 0.00 O ATOM 592 CB ARG A 43 6.513 -4.681 5.316 1.00 0.00 C ATOM 593 CG ARG A 43 7.629 -5.482 5.966 1.00 0.00 C ATOM 594 CD ARG A 43 7.099 -6.382 7.071 1.00 0.00 C ATOM 595 NE ARG A 43 8.122 -6.688 8.067 1.00 0.00 N ATOM 596 CZ ARG A 43 8.095 -7.767 8.841 1.00 0.00 C ATOM 597 NH1 ARG A 43 7.102 -8.639 8.734 1.00 0.00 N ATOM 598 NH2 ARG A 43 9.063 -7.976 9.724 1.00 0.00 N ATOM 0 H ARG A 43 7.039 -5.986 3.278 1.00 0.00 H new ATOM 0 HA ARG A 43 6.149 -3.310 3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.178 -3.911 6.011 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.663 -5.339 5.135 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.131 -6.088 5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.375 -4.802 6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.253 -5.898 7.558 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.728 -7.310 6.636 1.00 0.00 H new ATOM 0 HE ARG A 43 8.900 -6.037 8.174 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.356 -8.482 8.056 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.084 -9.467 9.330 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.829 -7.308 9.809 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.041 -8.805 10.318 1.00 0.00 H new ATOM 612 N TYR A 44 9.323 -3.854 3.709 1.00 0.00 N ATOM 613 CA TYR A 44 10.639 -3.236 3.823 1.00 0.00 C ATOM 614 C TYR A 44 10.785 -2.081 2.838 1.00 0.00 C ATOM 615 O TYR A 44 10.154 -2.048 1.782 1.00 0.00 O ATOM 616 CB TYR A 44 11.736 -4.274 3.577 1.00 0.00 C ATOM 617 CG TYR A 44 11.558 -5.545 4.377 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.793 -6.596 3.886 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.153 -5.694 5.623 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.627 -7.759 4.613 1.00 0.00 C ATOM 621 CE2 TYR A 44 11.994 -6.854 6.356 1.00 0.00 C ATOM 622 CZ TYR A 44 11.230 -7.883 5.847 1.00 0.00 C ATOM 623 OH TYR A 44 11.067 -9.040 6.575 1.00 0.00 O ATOM 0 H TYR A 44 9.322 -4.762 3.244 1.00 0.00 H new ATOM 0 HA TYR A 44 10.742 -2.842 4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.758 -4.523 2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.703 -3.833 3.821 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.320 -6.502 2.920 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.750 -4.889 6.026 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.029 -8.566 4.217 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.465 -6.954 7.322 1.00 0.00 H new ATOM 0 HH TYR A 44 11.557 -8.966 7.420 1.00 0.00 H new ATOM 633 N PRO A 45 11.640 -1.109 3.191 1.00 0.00 N ATOM 634 CA PRO A 45 11.891 0.066 2.351 1.00 0.00 C ATOM 635 C PRO A 45 12.659 -0.282 1.081 1.00 0.00 C ATOM 636 O PRO A 45 12.314 0.175 -0.008 1.00 0.00 O ATOM 637 CB PRO A 45 12.734 0.972 3.253 1.00 0.00 C ATOM 638 CG PRO A 45 13.398 0.043 4.210 1.00 0.00 C ATOM 639 CD PRO A 45 12.426 -1.083 4.435 1.00 0.00 C ATOM 0 HA PRO A 45 10.965 0.526 2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.467 1.535 2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.113 1.700 3.775 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.339 -0.329 3.804 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.633 0.549 5.146 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.940 -2.029 4.606 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.795 -0.901 5.305 1.00 0.00 H new ATOM 647 N GLU A 46 13.701 -1.094 1.228 1.00 0.00 N ATOM 648 CA GLU A 46 14.517 -1.503 0.091 1.00 0.00 C ATOM 649 C GLU A 46 13.672 -2.230 -0.952 1.00 0.00 C ATOM 650 O GLU A 46 14.020 -2.270 -2.132 1.00 0.00 O ATOM 651 CB GLU A 46 15.662 -2.406 0.554 1.00 0.00 C ATOM 652 CG GLU A 46 15.217 -3.809 0.931 1.00 0.00 C ATOM 653 CD GLU A 46 16.188 -4.496 1.871 1.00 0.00 C ATOM 654 OE1 GLU A 46 17.341 -4.742 1.459 1.00 0.00 O ATOM 655 OE2 GLU A 46 15.794 -4.788 3.020 1.00 0.00 O ATOM 0 H GLU A 46 14.000 -1.481 2.123 1.00 0.00 H new ATOM 0 HA GLU A 46 14.934 -0.605 -0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.406 -2.471 -0.240 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.152 -1.946 1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.235 -3.761 1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 46 15.108 -4.407 0.026 1.00 0.00 H new ATOM 662 N LYS A 47 12.559 -2.804 -0.507 1.00 0.00 N ATOM 663 CA LYS A 47 11.663 -3.530 -1.399 1.00 0.00 C ATOM 664 C LYS A 47 10.898 -2.568 -2.302 1.00 0.00 C ATOM 665 O LYS A 47 10.654 -2.896 -3.462 1.00 0.00 O ATOM 666 CB LYS A 47 10.679 -4.377 -0.589 1.00 0.00 C ATOM 667 CG LYS A 47 11.317 -5.588 0.069 1.00 0.00 C ATOM 668 CD LYS A 47 11.455 -6.745 -0.907 1.00 0.00 C ATOM 669 CE LYS A 47 12.205 -7.913 -0.285 1.00 0.00 C ATOM 670 NZ LYS A 47 13.678 -7.698 -0.302 1.00 0.00 N ATOM 0 H LYS A 47 12.256 -2.780 0.467 1.00 0.00 H new ATOM 0 HA LYS A 47 12.268 -4.186 -2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.224 -3.754 0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.875 -4.712 -1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.300 -5.318 0.456 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.714 -5.900 0.922 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.466 -7.074 -1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.981 -6.408 -1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 47 11.870 -8.054 0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 47 11.965 -8.828 -0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 14.153 -8.516 0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.002 -7.589 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 13.910 -6.839 0.236 1.00 0.00 H new