USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=11 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 -133:sc= 0.952 USER MOD Set 1.2: A 19 CYS SG : rot 145:sc= 0.354 USER MOD Set 1.3: A 23 TYR OH : rot 150:sc= -1.47 USER MOD Set 1.4: A 32 HIS : no HE2:sc= -4.95! C(o=-12!,f=-9.9!) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -6.7! C(o=-12!,f=-16!) USER MOD Single : A 17 THR OG1 : rot -19:sc= 0.309 USER MOD Single : A 22 LYS NZ :NH3+ -133:sc= 0.794 (180deg=-0.409) 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 88:sc= 0.117 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.0527 (180deg=-0.31) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.348 13.259 0.829 1.00 0.00 N ATOM 143 CA PRO A 14 0.835 11.894 0.609 1.00 0.00 C ATOM 144 C PRO A 14 0.767 11.044 1.873 1.00 0.00 C ATOM 145 O PRO A 14 1.699 11.037 2.678 1.00 0.00 O ATOM 146 CB PRO A 14 2.290 12.101 0.181 1.00 0.00 C ATOM 147 CG PRO A 14 2.678 13.409 0.779 1.00 0.00 C ATOM 148 CD PRO A 14 1.433 14.252 0.774 1.00 0.00 C ATOM 0 HA PRO A 14 0.233 11.360 -0.126 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.928 11.295 0.544 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.385 12.118 -0.905 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.056 13.278 1.793 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.472 13.882 0.201 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.402 14.928 1.628 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.369 14.868 -0.123 1.00 0.00 H new ATOM 156 N GLU A 15 -0.340 10.328 2.042 1.00 0.00 N ATOM 157 CA GLU A 15 -0.528 9.475 3.209 1.00 0.00 C ATOM 158 C GLU A 15 -1.249 8.185 2.830 1.00 0.00 C ATOM 159 O GLU A 15 -1.619 7.984 1.673 1.00 0.00 O ATOM 160 CB GLU A 15 -1.320 10.217 4.288 1.00 0.00 C ATOM 161 CG GLU A 15 -2.815 10.266 4.020 1.00 0.00 C ATOM 162 CD GLU A 15 -3.469 11.509 4.592 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.086 12.624 4.182 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.365 11.365 5.450 1.00 0.00 O ATOM 0 H GLU A 15 -1.120 10.322 1.385 1.00 0.00 H new ATOM 0 HA GLU A 15 0.456 9.219 3.602 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.147 9.734 5.250 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.940 11.236 4.370 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.989 10.230 2.945 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.287 9.382 4.449 1.00 0.00 H new ATOM 171 N CYS A 16 -1.444 7.312 3.813 1.00 0.00 N ATOM 172 CA CYS A 16 -2.119 6.041 3.585 1.00 0.00 C ATOM 173 C CYS A 16 -3.222 5.817 4.616 1.00 0.00 C ATOM 174 O CYS A 16 -3.016 5.144 5.626 1.00 0.00 O ATOM 175 CB CYS A 16 -1.114 4.889 3.639 1.00 0.00 C ATOM 176 SG CYS A 16 -1.555 3.467 2.588 1.00 0.00 S ATOM 0 H CYS A 16 -1.143 7.463 4.776 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.573 6.072 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.135 5.261 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.022 4.550 4.671 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.427 2.367 3.270 1.00 0.00 H new ATOM 181 N THR A 17 -4.394 6.386 4.354 1.00 0.00 N ATOM 182 CA THR A 17 -5.529 6.251 5.258 1.00 0.00 C ATOM 183 C THR A 17 -5.797 4.787 5.589 1.00 0.00 C ATOM 184 O THR A 17 -6.504 4.475 6.548 1.00 0.00 O ATOM 185 CB THR A 17 -6.804 6.871 4.656 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.912 6.669 5.541 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.115 6.259 3.299 1.00 0.00 C ATOM 0 H THR A 17 -4.582 6.945 3.522 1.00 0.00 H new ATOM 0 HA THR A 17 -5.270 6.786 6.172 1.00 0.00 H new ATOM 0 HB THR A 17 -6.634 7.940 4.525 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.706 5.939 6.161 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.020 6.713 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.283 6.440 2.619 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.266 5.185 3.410 1.00 0.00 H new ATOM 195 N LEU A 18 -5.228 3.891 4.789 1.00 0.00 N ATOM 196 CA LEU A 18 -5.405 2.458 4.998 1.00 0.00 C ATOM 197 C LEU A 18 -4.435 1.938 6.054 1.00 0.00 C ATOM 198 O LEU A 18 -4.822 1.192 6.954 1.00 0.00 O ATOM 199 CB LEU A 18 -5.198 1.703 3.684 1.00 0.00 C ATOM 200 CG LEU A 18 -4.875 0.213 3.809 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.088 -0.555 4.311 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.403 -0.344 2.475 1.00 0.00 C ATOM 0 H LEU A 18 -4.641 4.131 3.990 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.422 2.290 5.351 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.100 1.809 3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.389 2.185 3.135 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.070 0.094 4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.840 -1.613 4.394 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.381 -0.173 5.289 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.914 -0.430 3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.178 -1.405 2.583 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.186 -0.213 1.729 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.506 0.187 2.156 1.00 0.00 H new ATOM 214 N CYS A 19 -3.173 2.338 5.940 1.00 0.00 N ATOM 215 CA CYS A 19 -2.148 1.914 6.885 1.00 0.00 C ATOM 216 C CYS A 19 -1.851 3.018 7.897 1.00 0.00 C ATOM 217 O CYS A 19 -0.959 2.884 8.734 1.00 0.00 O ATOM 218 CB CYS A 19 -0.866 1.531 6.142 1.00 0.00 C ATOM 219 SG CYS A 19 -1.148 0.563 4.625 1.00 0.00 S ATOM 0 H CYS A 19 -2.836 2.956 5.202 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.523 1.043 7.422 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.322 2.440 5.885 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.227 0.957 6.813 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.266 0.894 3.729 1.00 0.00 H new ATOM 224 N GLY A 20 -2.607 4.108 7.813 1.00 0.00 N ATOM 225 CA GLY A 20 -2.410 5.219 8.726 1.00 0.00 C ATOM 226 C GLY A 20 -0.981 5.724 8.725 1.00 0.00 C ATOM 227 O GLY A 20 -0.511 6.280 9.718 1.00 0.00 O ATOM 0 H GLY A 20 -3.352 4.242 7.129 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.080 6.034 8.452 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.682 4.909 9.735 1.00 0.00 H new ATOM 231 N VAL A 21 -0.286 5.529 7.609 1.00 0.00 N ATOM 232 CA VAL A 21 1.098 5.968 7.483 1.00 0.00 C ATOM 233 C VAL A 21 1.211 7.170 6.552 1.00 0.00 C ATOM 234 O VAL A 21 1.083 7.041 5.335 1.00 0.00 O ATOM 235 CB VAL A 21 2.000 4.837 6.955 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.446 5.302 6.870 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.879 3.604 7.837 1.00 0.00 C ATOM 0 H VAL A 21 -0.660 5.069 6.779 1.00 0.00 H new ATOM 0 HA VAL A 21 1.432 6.253 8.481 1.00 0.00 H new ATOM 0 HB VAL A 21 1.670 4.571 5.951 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.068 4.489 6.495 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.515 6.154 6.193 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.792 5.597 7.861 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.523 2.815 7.449 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.182 3.853 8.854 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.845 3.259 7.841 1.00 0.00 H new ATOM 247 N LYS A 22 1.452 8.341 7.133 1.00 0.00 N ATOM 248 CA LYS A 22 1.585 9.568 6.356 1.00 0.00 C ATOM 249 C LYS A 22 3.001 9.716 5.811 1.00 0.00 C ATOM 250 O LYS A 22 3.940 9.988 6.560 1.00 0.00 O ATOM 251 CB LYS A 22 1.229 10.782 7.218 1.00 0.00 C ATOM 252 CG LYS A 22 1.272 12.098 6.461 1.00 0.00 C ATOM 253 CD LYS A 22 0.537 13.196 7.211 1.00 0.00 C ATOM 254 CE LYS A 22 -0.969 13.090 7.021 1.00 0.00 C ATOM 255 NZ LYS A 22 -1.423 13.787 5.786 1.00 0.00 N ATOM 0 H LYS A 22 1.559 8.466 8.140 1.00 0.00 H new ATOM 0 HA LYS A 22 0.895 9.512 5.514 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.230 10.643 7.632 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.919 10.834 8.060 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.309 12.395 6.304 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.825 11.967 5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.776 13.135 8.273 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.881 14.170 6.862 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.256 12.040 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.475 13.518 7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.250 14.379 6.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.655 14.387 5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.682 13.083 5.066 1.00 0.00 H new ATOM 269 N TYR A 23 3.148 9.538 4.503 1.00 0.00 N ATOM 270 CA TYR A 23 4.451 9.651 3.858 1.00 0.00 C ATOM 271 C TYR A 23 5.040 11.044 4.060 1.00 0.00 C ATOM 272 O TYR A 23 4.314 12.008 4.304 1.00 0.00 O ATOM 273 CB TYR A 23 4.331 9.348 2.363 1.00 0.00 C ATOM 274 CG TYR A 23 3.304 8.287 2.041 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.200 7.135 2.812 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.437 8.435 0.966 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.263 6.163 2.522 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.496 7.468 0.668 1.00 0.00 C ATOM 279 CZ TYR A 23 1.413 6.334 1.449 1.00 0.00 C ATOM 280 OH TYR A 23 0.478 5.368 1.155 1.00 0.00 O ATOM 0 H TYR A 23 2.381 9.315 3.868 1.00 0.00 H new ATOM 0 HA TYR A 23 5.120 8.923 4.317 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.071 10.265 1.835 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.302 9.028 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.864 6.998 3.653 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.499 9.321 0.352 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.196 5.274 3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.829 7.599 -0.172 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.305 5.786 0.741 1.00 0.00 H new ATOM 290 N SER A 24 6.361 11.142 3.956 1.00 0.00 N ATOM 291 CA SER A 24 7.050 12.415 4.130 1.00 0.00 C ATOM 292 C SER A 24 7.287 13.093 2.784 1.00 0.00 C ATOM 293 O SER A 24 7.340 12.434 1.745 1.00 0.00 O ATOM 294 CB SER A 24 8.383 12.204 4.849 1.00 0.00 C ATOM 295 OG SER A 24 8.941 13.439 5.263 1.00 0.00 O ATOM 0 H SER A 24 6.976 10.354 3.752 1.00 0.00 H new ATOM 0 HA SER A 24 6.417 13.062 4.737 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.234 11.560 5.716 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.080 11.691 4.186 1.00 0.00 H new ATOM 0 HG SER A 24 9.792 13.276 5.721 1.00 0.00 H new ATOM 301 N ALA A 25 7.429 14.414 2.810 1.00 0.00 N ATOM 302 CA ALA A 25 7.662 15.182 1.594 1.00 0.00 C ATOM 303 C ALA A 25 8.504 14.391 0.598 1.00 0.00 C ATOM 304 O ALA A 25 8.272 14.449 -0.609 1.00 0.00 O ATOM 305 CB ALA A 25 8.337 16.505 1.926 1.00 0.00 C ATOM 0 H ALA A 25 7.387 14.975 3.661 1.00 0.00 H new ATOM 0 HA ALA A 25 6.696 15.386 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.505 17.068 1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.698 17.082 2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.293 16.314 2.414 1.00 0.00 H new ATOM 311 N ARG A 26 9.483 13.655 1.113 1.00 0.00 N ATOM 312 CA ARG A 26 10.361 12.854 0.268 1.00 0.00 C ATOM 313 C ARG A 26 9.670 11.565 -0.167 1.00 0.00 C ATOM 314 O ARG A 26 9.427 11.348 -1.355 1.00 0.00 O ATOM 315 CB ARG A 26 11.657 12.524 1.011 1.00 0.00 C ATOM 316 CG ARG A 26 12.625 11.678 0.201 1.00 0.00 C ATOM 317 CD ARG A 26 14.026 11.714 0.791 1.00 0.00 C ATOM 318 NE ARG A 26 15.052 11.456 -0.217 1.00 0.00 N ATOM 319 CZ ARG A 26 16.313 11.161 0.077 1.00 0.00 C ATOM 320 NH1 ARG A 26 16.702 11.086 1.342 1.00 0.00 N ATOM 321 NH2 ARG A 26 17.188 10.939 -0.896 1.00 0.00 N ATOM 0 H ARG A 26 9.688 13.597 2.110 1.00 0.00 H new ATOM 0 HA ARG A 26 10.598 13.437 -0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.150 13.454 1.295 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.413 11.998 1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.270 10.648 0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.653 12.039 -0.827 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.202 12.688 1.247 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.104 10.972 1.586 1.00 0.00 H new ATOM 0 HE ARG A 26 14.785 11.505 -1.200 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.032 11.255 2.092 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.671 10.859 1.565 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.892 10.995 -1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 26 18.156 10.713 -0.669 1.00 0.00 H new ATOM 335 N LEU A 27 9.356 10.712 0.802 1.00 0.00 N ATOM 336 CA LEU A 27 8.694 9.443 0.520 1.00 0.00 C ATOM 337 C LEU A 27 7.609 9.619 -0.538 1.00 0.00 C ATOM 338 O LEU A 27 7.127 10.728 -0.769 1.00 0.00 O ATOM 339 CB LEU A 27 8.085 8.868 1.800 1.00 0.00 C ATOM 340 CG LEU A 27 7.555 7.436 1.707 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.665 6.483 1.293 1.00 0.00 C ATOM 342 CD2 LEU A 27 6.946 7.006 3.033 1.00 0.00 C ATOM 0 H LEU A 27 9.549 10.876 1.790 1.00 0.00 H new ATOM 0 HA LEU A 27 9.441 8.748 0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.840 8.905 2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.267 9.517 2.113 1.00 0.00 H new ATOM 0 HG LEU A 27 6.775 7.405 0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.270 5.469 1.232 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.055 6.780 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.467 6.516 2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.574 5.985 2.948 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.705 7.052 3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.122 7.672 3.288 1.00 0.00 H new ATOM 354 N SER A 28 7.228 8.517 -1.176 1.00 0.00 N ATOM 355 CA SER A 28 6.201 8.550 -2.211 1.00 0.00 C ATOM 356 C SER A 28 5.273 7.345 -2.093 1.00 0.00 C ATOM 357 O SER A 28 5.656 6.303 -1.560 1.00 0.00 O ATOM 358 CB SER A 28 6.845 8.578 -3.598 1.00 0.00 C ATOM 359 OG SER A 28 7.402 9.851 -3.876 1.00 0.00 O ATOM 0 H SER A 28 7.615 7.591 -0.995 1.00 0.00 H new ATOM 0 HA SER A 28 5.611 9.456 -2.074 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.623 7.817 -3.657 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.099 8.331 -4.354 1.00 0.00 H new ATOM 0 HG SER A 28 7.809 9.842 -4.767 1.00 0.00 H new ATOM 365 N ILE A 29 4.051 7.495 -2.594 1.00 0.00 N ATOM 366 CA ILE A 29 3.069 6.420 -2.546 1.00 0.00 C ATOM 367 C ILE A 29 3.699 5.082 -2.920 1.00 0.00 C ATOM 368 O ILE A 29 3.443 4.063 -2.279 1.00 0.00 O ATOM 369 CB ILE A 29 1.884 6.698 -3.490 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.904 5.523 -3.473 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.382 6.959 -4.903 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.025 5.528 -2.279 1.00 0.00 C ATOM 0 H ILE A 29 3.718 8.351 -3.038 1.00 0.00 H new ATOM 0 HA ILE A 29 2.703 6.372 -1.520 1.00 0.00 H new ATOM 0 HB ILE A 29 1.361 7.588 -3.140 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.309 5.543 -4.386 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.468 4.590 -3.481 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.533 7.154 -5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.045 7.824 -4.901 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.926 6.086 -5.264 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.691 4.667 -2.333 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.561 5.476 -1.362 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.615 6.444 -2.281 1.00 0.00 H new ATOM 384 N ARG A 30 4.525 5.094 -3.961 1.00 0.00 N ATOM 385 CA ARG A 30 5.193 3.882 -4.420 1.00 0.00 C ATOM 386 C ARG A 30 6.088 3.307 -3.326 1.00 0.00 C ATOM 387 O ARG A 30 5.843 2.210 -2.823 1.00 0.00 O ATOM 388 CB ARG A 30 6.023 4.175 -5.671 1.00 0.00 C ATOM 389 CG ARG A 30 5.201 4.230 -6.949 1.00 0.00 C ATOM 390 CD ARG A 30 5.088 2.859 -7.597 1.00 0.00 C ATOM 391 NE ARG A 30 4.916 2.950 -9.044 1.00 0.00 N ATOM 392 CZ ARG A 30 4.343 2.003 -9.778 1.00 0.00 C ATOM 393 NH1 ARG A 30 3.889 0.898 -9.202 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.223 2.159 -11.090 1.00 0.00 N ATOM 0 H ARG A 30 4.748 5.929 -4.502 1.00 0.00 H new ATOM 0 HA ARG A 30 4.428 3.145 -4.664 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.539 5.126 -5.540 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.790 3.408 -5.775 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.205 4.612 -6.726 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.661 4.928 -7.649 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.983 2.278 -7.374 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.244 2.322 -7.165 1.00 0.00 H new ATOM 0 HE ARG A 30 5.255 3.787 -9.518 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.980 0.774 -8.194 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.449 0.172 -9.767 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.571 3.007 -11.537 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.783 1.431 -11.652 1.00 0.00 H new ATOM 408 N ASP A 31 7.124 4.053 -2.963 1.00 0.00 N ATOM 409 CA ASP A 31 8.055 3.618 -1.929 1.00 0.00 C ATOM 410 C ASP A 31 7.313 2.953 -0.774 1.00 0.00 C ATOM 411 O ASP A 31 7.759 1.939 -0.237 1.00 0.00 O ATOM 412 CB ASP A 31 8.868 4.806 -1.411 1.00 0.00 C ATOM 413 CG ASP A 31 9.812 5.362 -2.460 1.00 0.00 C ATOM 414 OD1 ASP A 31 9.328 5.768 -3.537 1.00 0.00 O ATOM 415 OD2 ASP A 31 11.034 5.391 -2.203 1.00 0.00 O ATOM 0 H ASP A 31 7.341 4.963 -3.370 1.00 0.00 H new ATOM 0 HA ASP A 31 8.733 2.888 -2.371 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.188 5.593 -1.084 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.442 4.497 -0.537 1.00 0.00 H new ATOM 420 N HIS A 32 6.177 3.531 -0.396 1.00 0.00 N ATOM 421 CA HIS A 32 5.372 2.995 0.695 1.00 0.00 C ATOM 422 C HIS A 32 4.818 1.619 0.337 1.00 0.00 C ATOM 423 O HIS A 32 5.235 0.606 0.898 1.00 0.00 O ATOM 424 CB HIS A 32 4.225 3.949 1.028 1.00 0.00 C ATOM 425 CG HIS A 32 3.288 3.420 2.070 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.673 3.171 3.371 1.00 0.00 N ATOM 427 CD2 HIS A 32 1.977 3.093 1.999 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.639 2.713 4.054 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.597 2.656 3.244 1.00 0.00 N ATOM 0 H HIS A 32 5.793 4.371 -0.830 1.00 0.00 H new ATOM 0 HA HIS A 32 6.014 2.892 1.570 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.640 4.896 1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.662 4.159 0.118 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.610 3.318 3.747 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.346 3.163 1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.645 2.433 5.097 1.00 0.00 H new ATOM 437 N ILE A 33 3.876 1.592 -0.601 1.00 0.00 N ATOM 438 CA ILE A 33 3.266 0.341 -1.034 1.00 0.00 C ATOM 439 C ILE A 33 4.326 -0.713 -1.332 1.00 0.00 C ATOM 440 O ILE A 33 4.065 -1.913 -1.246 1.00 0.00 O ATOM 441 CB ILE A 33 2.394 0.545 -2.286 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.256 0.995 -3.468 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.296 1.560 -2.008 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.490 1.106 -4.767 1.00 0.00 C ATOM 0 H ILE A 33 3.519 2.422 -1.075 1.00 0.00 H new ATOM 0 HA ILE A 33 2.636 -0.004 -0.214 1.00 0.00 H new ATOM 0 HB ILE A 33 1.926 -0.406 -2.543 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.702 1.962 -3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.076 0.289 -3.599 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.688 1.693 -2.903 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.668 1.202 -1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.744 2.514 -1.729 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.164 1.429 -5.560 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.067 0.135 -5.024 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.686 1.834 -4.654 1.00 0.00 H new ATOM 456 N PHE A 34 5.524 -0.257 -1.682 1.00 0.00 N ATOM 457 CA PHE A 34 6.626 -1.161 -1.992 1.00 0.00 C ATOM 458 C PHE A 34 7.376 -1.560 -0.725 1.00 0.00 C ATOM 459 O PHE A 34 8.578 -1.821 -0.758 1.00 0.00 O ATOM 460 CB PHE A 34 7.589 -0.505 -2.983 1.00 0.00 C ATOM 461 CG PHE A 34 7.244 -0.770 -4.421 1.00 0.00 C ATOM 462 CD1 PHE A 34 6.357 0.052 -5.097 1.00 0.00 C ATOM 463 CD2 PHE A 34 7.806 -1.842 -5.095 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.037 -0.190 -6.420 1.00 0.00 C ATOM 465 CE2 PHE A 34 7.490 -2.088 -6.418 1.00 0.00 C ATOM 466 CZ PHE A 34 6.604 -1.262 -7.081 1.00 0.00 C ATOM 0 H PHE A 34 5.757 0.733 -1.758 1.00 0.00 H new ATOM 0 HA PHE A 34 6.208 -2.061 -2.444 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.596 0.571 -2.812 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.599 -0.865 -2.788 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.910 0.891 -4.585 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.498 -2.492 -4.581 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.344 0.458 -6.936 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.936 -2.926 -6.933 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.355 -1.454 -8.114 1.00 0.00 H new ATOM 476 N SER A 35 6.657 -1.605 0.392 1.00 0.00 N ATOM 477 CA SER A 35 7.254 -1.967 1.672 1.00 0.00 C ATOM 478 C SER A 35 6.341 -2.911 2.450 1.00 0.00 C ATOM 479 O SER A 35 5.162 -2.624 2.655 1.00 0.00 O ATOM 480 CB SER A 35 7.534 -0.713 2.501 1.00 0.00 C ATOM 481 OG SER A 35 8.713 -0.062 2.060 1.00 0.00 O ATOM 0 H SER A 35 5.660 -1.395 0.436 1.00 0.00 H new ATOM 0 HA SER A 35 8.195 -2.480 1.474 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.688 -0.029 2.428 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.636 -0.983 3.552 1.00 0.00 H new ATOM 0 HG SER A 35 8.490 0.571 1.346 1.00 0.00 H new ATOM 487 N LYS A 36 6.896 -4.039 2.880 1.00 0.00 N ATOM 488 CA LYS A 36 6.135 -5.027 3.636 1.00 0.00 C ATOM 489 C LYS A 36 5.108 -4.349 4.537 1.00 0.00 C ATOM 490 O LYS A 36 3.929 -4.700 4.522 1.00 0.00 O ATOM 491 CB LYS A 36 7.077 -5.891 4.478 1.00 0.00 C ATOM 492 CG LYS A 36 6.533 -7.279 4.766 1.00 0.00 C ATOM 493 CD LYS A 36 7.028 -7.805 6.103 1.00 0.00 C ATOM 494 CE LYS A 36 6.079 -7.435 7.233 1.00 0.00 C ATOM 495 NZ LYS A 36 6.794 -7.280 8.530 1.00 0.00 N ATOM 0 H LYS A 36 7.871 -4.292 2.718 1.00 0.00 H new ATOM 0 HA LYS A 36 5.606 -5.663 2.926 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.032 -5.984 3.960 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.275 -5.384 5.422 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.443 -7.251 4.766 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.835 -7.961 3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.131 -8.889 6.053 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.018 -7.400 6.311 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.567 -6.505 6.987 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.313 -8.204 7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.113 -7.028 9.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.262 -8.175 8.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.508 -6.528 8.445 1.00 0.00 H new ATOM 509 N GLN A 37 5.565 -3.376 5.319 1.00 0.00 N ATOM 510 CA GLN A 37 4.684 -2.649 6.226 1.00 0.00 C ATOM 511 C GLN A 37 3.313 -2.431 5.595 1.00 0.00 C ATOM 512 O GLN A 37 2.284 -2.729 6.202 1.00 0.00 O ATOM 513 CB GLN A 37 5.305 -1.302 6.603 1.00 0.00 C ATOM 514 CG GLN A 37 6.635 -1.428 7.328 1.00 0.00 C ATOM 515 CD GLN A 37 7.035 -0.150 8.038 1.00 0.00 C ATOM 516 OE1 GLN A 37 7.159 0.907 7.417 1.00 0.00 O ATOM 517 NE2 GLN A 37 7.240 -0.239 9.347 1.00 0.00 N ATOM 0 H GLN A 37 6.539 -3.073 5.343 1.00 0.00 H new ATOM 0 HA GLN A 37 4.558 -3.248 7.128 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.448 -0.711 5.698 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.607 -0.753 7.235 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.573 -2.239 8.054 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.411 -1.700 6.612 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.126 -1.135 9.821 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.511 0.588 9.878 1.00 0.00 H new ATOM 526 N HIS A 38 3.305 -1.908 4.372 1.00 0.00 N ATOM 527 CA HIS A 38 2.060 -1.650 3.659 1.00 0.00 C ATOM 528 C HIS A 38 1.363 -2.957 3.291 1.00 0.00 C ATOM 529 O HIS A 38 0.191 -3.158 3.611 1.00 0.00 O ATOM 530 CB HIS A 38 2.331 -0.831 2.396 1.00 0.00 C ATOM 531 CG HIS A 38 1.128 -0.666 1.520 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.379 0.491 1.480 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.545 -1.519 0.645 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.613 0.342 0.620 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.534 -0.869 0.100 1.00 0.00 N ATOM 0 H HIS A 38 4.147 -1.655 3.855 1.00 0.00 H new ATOM 0 HA HIS A 38 1.404 -1.082 4.319 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.699 0.154 2.684 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.124 -1.313 1.824 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.869 -2.524 0.418 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.361 1.084 0.383 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.172 -1.258 -0.594 1.00 0.00 H new ATOM 543 N ILE A 39 2.092 -3.842 2.619 1.00 0.00 N ATOM 544 CA ILE A 39 1.544 -5.129 2.209 1.00 0.00 C ATOM 545 C ILE A 39 0.723 -5.758 3.329 1.00 0.00 C ATOM 546 O ILE A 39 -0.450 -6.082 3.146 1.00 0.00 O ATOM 547 CB ILE A 39 2.658 -6.107 1.791 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.272 -5.676 0.458 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.109 -7.523 1.694 1.00 0.00 C ATOM 550 CD1 ILE A 39 4.448 -4.736 0.611 1.00 0.00 C ATOM 0 H ILE A 39 3.063 -3.691 2.347 1.00 0.00 H new ATOM 0 HA ILE A 39 0.898 -4.939 1.352 1.00 0.00 H new ATOM 0 HB ILE A 39 3.439 -6.091 2.551 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.594 -6.563 -0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.505 -5.191 -0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.907 -8.203 1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.714 -7.827 2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.312 -7.554 0.951 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.833 -4.472 -0.374 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.127 -3.833 1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.232 -5.226 1.188 1.00 0.00 H new ATOM 562 N SER A 40 1.348 -5.928 4.490 1.00 0.00 N ATOM 563 CA SER A 40 0.676 -6.520 5.641 1.00 0.00 C ATOM 564 C SER A 40 -0.742 -5.976 5.781 1.00 0.00 C ATOM 565 O SER A 40 -1.682 -6.723 6.057 1.00 0.00 O ATOM 566 CB SER A 40 1.469 -6.244 6.919 1.00 0.00 C ATOM 567 OG SER A 40 1.157 -7.190 7.928 1.00 0.00 O ATOM 0 H SER A 40 2.319 -5.664 4.658 1.00 0.00 H new ATOM 0 HA SER A 40 0.619 -7.597 5.483 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.537 -6.278 6.702 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.248 -5.239 7.278 1.00 0.00 H new ATOM 0 HG SER A 40 1.678 -6.993 8.734 1.00 0.00 H new ATOM 573 N LYS A 41 -0.890 -4.670 5.589 1.00 0.00 N ATOM 574 CA LYS A 41 -2.193 -4.023 5.692 1.00 0.00 C ATOM 575 C LYS A 41 -3.094 -4.427 4.530 1.00 0.00 C ATOM 576 O LYS A 41 -4.307 -4.559 4.689 1.00 0.00 O ATOM 577 CB LYS A 41 -2.029 -2.502 5.721 1.00 0.00 C ATOM 578 CG LYS A 41 -3.153 -1.783 6.446 1.00 0.00 C ATOM 579 CD LYS A 41 -3.075 -1.997 7.948 1.00 0.00 C ATOM 580 CE LYS A 41 -4.343 -1.528 8.645 1.00 0.00 C ATOM 581 NZ LYS A 41 -5.521 -2.360 8.271 1.00 0.00 N ATOM 0 H LYS A 41 -0.123 -4.038 5.361 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.661 -4.349 6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.082 -2.256 6.202 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.973 -2.131 4.697 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.105 -0.716 6.227 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.114 -2.141 6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.913 -3.054 8.158 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.217 -1.457 8.349 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.199 -1.566 9.725 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.536 -0.487 8.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.273 -2.235 8.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.872 -2.065 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.242 -3.361 8.236 1.00 0.00 H new ATOM 595 N VAL A 42 -2.492 -4.622 3.361 1.00 0.00 N ATOM 596 CA VAL A 42 -3.241 -5.013 2.172 1.00 0.00 C ATOM 597 C VAL A 42 -3.788 -6.429 2.308 1.00 0.00 C ATOM 598 O VAL A 42 -4.843 -6.753 1.763 1.00 0.00 O ATOM 599 CB VAL A 42 -2.366 -4.931 0.906 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.152 -5.384 -0.315 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.835 -3.518 0.716 1.00 0.00 C ATOM 0 H VAL A 42 -1.489 -4.516 3.212 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.072 -4.314 2.077 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.514 -5.600 1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.519 -5.320 -1.200 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.478 -6.415 -0.176 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.024 -4.743 -0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.219 -3.478 -0.183 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.671 -2.826 0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.234 -3.236 1.580 1.00 0.00 H new