USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 12 CYS SG : rot -165:sc= 2.11 USER MOD Set 1.2: A 15 CYS SG : rot -107:sc= 1.26 USER MOD Set 1.3: A 19 TYR OH : rot -146:sc= 0.668 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.565 K(o=4.7,f=-1.2) USER MOD Set 1.5: A 33 HIS : no HE2:sc= 0.135 K(o=4.7,f=-1.9) USER MOD Single : A 11 HIS : no HE2:sc= 0.862 K(o=0.86,f=-2.9!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 1.18 K(o=1.2,f=-0.00051) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -174:sc= 0 (180deg=-0.0672) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.917 -4.304 -1.115 1.00 0.00 N ATOM 127 CA HIS A 11 0.294 -4.674 -0.363 1.00 0.00 C ATOM 128 C HIS A 11 1.555 -3.903 -0.785 1.00 0.00 C ATOM 129 O HIS A 11 1.701 -3.484 -1.936 1.00 0.00 O ATOM 130 CB HIS A 11 0.518 -6.194 -0.414 1.00 0.00 C ATOM 131 CG HIS A 11 0.941 -6.720 -1.765 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.214 -6.688 -2.292 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.137 -7.323 -2.695 1.00 0.00 C ATOM 134 CE1 HIS A 11 2.178 -7.248 -3.513 1.00 0.00 C ATOM 135 NE2 HIS A 11 0.929 -7.658 -3.804 1.00 0.00 N ATOM 0 HA HIS A 11 0.113 -4.376 0.670 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.278 -6.461 0.320 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.403 -6.694 -0.116 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.041 -6.305 -1.834 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.922 -7.508 -2.593 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.030 -7.354 -4.168 1.00 0.00 H new ATOM 143 N CYS A 12 2.487 -3.768 0.162 1.00 0.00 N ATOM 144 CA CYS A 12 3.818 -3.205 -0.028 1.00 0.00 C ATOM 145 C CYS A 12 4.671 -4.038 -1.006 1.00 0.00 C ATOM 146 O CYS A 12 4.464 -5.244 -1.187 1.00 0.00 O ATOM 147 CB CYS A 12 4.440 -3.073 1.366 1.00 0.00 C ATOM 148 SG CYS A 12 6.042 -2.213 1.315 1.00 0.00 S ATOM 0 H CYS A 12 2.323 -4.063 1.124 1.00 0.00 H new ATOM 0 HA CYS A 12 3.764 -2.225 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.757 -2.529 2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.574 -4.064 1.799 1.00 0.00 H new ATOM 0 HG CYS A 12 6.675 -2.407 2.434 1.00 0.00 H new ATOM 153 N ARG A 13 5.651 -3.375 -1.625 1.00 0.00 N ATOM 154 CA ARG A 13 6.639 -3.956 -2.554 1.00 0.00 C ATOM 155 C ARG A 13 8.046 -4.065 -1.949 1.00 0.00 C ATOM 156 O ARG A 13 8.940 -4.625 -2.582 1.00 0.00 O ATOM 157 CB ARG A 13 6.634 -3.162 -3.874 1.00 0.00 C ATOM 158 CG ARG A 13 5.277 -3.252 -4.594 1.00 0.00 C ATOM 159 CD ARG A 13 5.326 -2.545 -5.955 1.00 0.00 C ATOM 160 NE ARG A 13 4.026 -2.629 -6.654 1.00 0.00 N ATOM 161 CZ ARG A 13 3.584 -3.618 -7.411 1.00 0.00 C ATOM 162 NH1 ARG A 13 4.287 -4.692 -7.642 1.00 0.00 N ATOM 163 NH2 ARG A 13 2.405 -3.547 -7.960 1.00 0.00 N ATOM 0 H ARG A 13 5.788 -2.373 -1.490 1.00 0.00 H new ATOM 0 HA ARG A 13 6.340 -4.984 -2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.868 -2.117 -3.670 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.418 -3.542 -4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.005 -4.298 -4.734 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.502 -2.801 -3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.598 -1.499 -5.814 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.103 -2.995 -6.573 1.00 0.00 H new ATOM 0 HE ARG A 13 3.399 -1.833 -6.539 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.216 -4.792 -7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.908 -5.432 -8.233 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.819 -2.726 -7.806 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.067 -4.312 -8.544 1.00 0.00 H new ATOM 177 N PHE A 14 8.235 -3.558 -0.726 1.00 0.00 N ATOM 178 CA PHE A 14 9.529 -3.483 -0.034 1.00 0.00 C ATOM 179 C PHE A 14 9.569 -4.313 1.265 1.00 0.00 C ATOM 180 O PHE A 14 10.627 -4.838 1.620 1.00 0.00 O ATOM 181 CB PHE A 14 9.851 -2.008 0.253 1.00 0.00 C ATOM 182 CG PHE A 14 9.744 -1.072 -0.941 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.856 -0.860 -1.777 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.529 -0.411 -1.219 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.754 0.001 -2.884 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.426 0.444 -2.331 1.00 0.00 C ATOM 187 CZ PHE A 14 9.538 0.650 -3.163 1.00 0.00 C ATOM 0 H PHE A 14 7.468 -3.176 -0.172 1.00 0.00 H new ATOM 0 HA PHE A 14 10.285 -3.917 -0.688 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.178 -1.652 1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.863 -1.946 0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.790 -1.360 -1.568 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.675 -0.562 -0.576 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.611 0.164 -3.521 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.492 0.942 -2.545 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.460 1.307 -4.017 1.00 0.00 H new ATOM 197 N CYS A 15 8.423 -4.465 1.948 1.00 0.00 N ATOM 198 CA CYS A 15 8.252 -5.292 3.156 1.00 0.00 C ATOM 199 C CYS A 15 7.003 -6.214 3.133 1.00 0.00 C ATOM 200 O CYS A 15 6.760 -6.966 4.083 1.00 0.00 O ATOM 201 CB CYS A 15 8.342 -4.395 4.404 1.00 0.00 C ATOM 202 SG CYS A 15 6.914 -3.299 4.588 1.00 0.00 S ATOM 0 H CYS A 15 7.560 -4.000 1.666 1.00 0.00 H new ATOM 0 HA CYS A 15 9.073 -6.008 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.428 -5.023 5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.250 -3.794 4.349 1.00 0.00 H new ATOM 0 HG CYS A 15 7.264 -2.079 4.307 1.00 0.00 H new ATOM 207 N LYS A 16 6.238 -6.194 2.027 1.00 0.00 N ATOM 208 CA LYS A 16 5.077 -7.062 1.719 1.00 0.00 C ATOM 209 C LYS A 16 3.907 -7.031 2.724 1.00 0.00 C ATOM 210 O LYS A 16 3.026 -7.892 2.669 1.00 0.00 O ATOM 211 CB LYS A 16 5.553 -8.486 1.364 1.00 0.00 C ATOM 212 CG LYS A 16 6.535 -8.505 0.179 1.00 0.00 C ATOM 213 CD LYS A 16 6.941 -9.942 -0.171 1.00 0.00 C ATOM 214 CE LYS A 16 7.923 -9.942 -1.351 1.00 0.00 C ATOM 215 NZ LYS A 16 8.347 -11.321 -1.709 1.00 0.00 N ATOM 0 H LYS A 16 6.422 -5.531 1.274 1.00 0.00 H new ATOM 0 HA LYS A 16 4.611 -6.619 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.032 -8.932 2.235 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.688 -9.105 1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.074 -8.031 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.422 -7.922 0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.401 -10.419 0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.056 -10.526 -0.424 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.455 -9.469 -2.214 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.799 -9.346 -1.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.010 -11.284 -2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.815 -11.763 -0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.513 -11.882 -1.976 1.00 0.00 H new ATOM 229 N LYS A 17 3.848 -6.027 3.609 1.00 0.00 N ATOM 230 CA LYS A 17 2.723 -5.788 4.534 1.00 0.00 C ATOM 231 C LYS A 17 1.445 -5.369 3.789 1.00 0.00 C ATOM 232 O LYS A 17 1.515 -4.748 2.726 1.00 0.00 O ATOM 233 CB LYS A 17 3.111 -4.736 5.585 1.00 0.00 C ATOM 234 CG LYS A 17 4.301 -5.186 6.450 1.00 0.00 C ATOM 235 CD LYS A 17 4.672 -4.122 7.493 1.00 0.00 C ATOM 236 CE LYS A 17 6.048 -4.388 8.122 1.00 0.00 C ATOM 237 NZ LYS A 17 6.078 -5.637 8.928 1.00 0.00 N ATOM 0 H LYS A 17 4.596 -5.341 3.707 1.00 0.00 H new ATOM 0 HA LYS A 17 2.506 -6.729 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.362 -3.801 5.084 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.254 -4.534 6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.053 -6.120 6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.161 -5.387 5.811 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.672 -3.138 7.023 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.914 -4.101 8.276 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.798 -4.451 7.333 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.323 -3.545 8.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.028 -5.769 9.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.383 -5.570 9.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.843 -6.448 8.321 1.00 0.00 H new ATOM 251 N LYS A 18 0.283 -5.702 4.358 1.00 0.00 N ATOM 252 CA LYS A 18 -1.055 -5.483 3.776 1.00 0.00 C ATOM 253 C LYS A 18 -1.726 -4.212 4.315 1.00 0.00 C ATOM 254 O LYS A 18 -1.635 -3.915 5.508 1.00 0.00 O ATOM 255 CB LYS A 18 -1.902 -6.742 4.034 1.00 0.00 C ATOM 256 CG LYS A 18 -3.279 -6.710 3.346 1.00 0.00 C ATOM 257 CD LYS A 18 -4.078 -8.010 3.541 1.00 0.00 C ATOM 258 CE LYS A 18 -4.438 -8.254 5.015 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.253 -9.485 5.185 1.00 0.00 N ATOM 0 H LYS A 18 0.241 -6.150 5.273 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.960 -5.320 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.352 -7.617 3.687 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.044 -6.860 5.108 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.856 -5.873 3.739 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.142 -6.530 2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.992 -7.965 2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.496 -8.852 3.167 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.524 -8.338 5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.989 -7.397 5.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.477 -9.617 6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.136 -9.394 4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.717 -10.307 4.839 1.00 0.00 H new ATOM 273 N TYR A 19 -2.451 -3.513 3.442 1.00 0.00 N ATOM 274 CA TYR A 19 -3.296 -2.351 3.740 1.00 0.00 C ATOM 275 C TYR A 19 -4.667 -2.474 3.050 1.00 0.00 C ATOM 276 O TYR A 19 -4.793 -3.102 1.999 1.00 0.00 O ATOM 277 CB TYR A 19 -2.571 -1.060 3.318 1.00 0.00 C ATOM 278 CG TYR A 19 -1.496 -0.619 4.296 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.835 0.245 5.357 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.177 -1.102 4.179 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.866 0.613 6.310 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.795 -0.737 5.133 1.00 0.00 C ATOM 283 CZ TYR A 19 0.451 0.113 6.207 1.00 0.00 C ATOM 284 OH TYR A 19 1.383 0.440 7.146 1.00 0.00 O ATOM 0 H TYR A 19 -2.467 -3.754 2.451 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.478 -2.312 4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.119 -1.211 2.338 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.304 -0.260 3.211 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.842 0.626 5.439 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.089 -1.752 3.358 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.130 1.277 7.120 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.805 -1.108 5.042 1.00 0.00 H new ATOM 0 HH TYR A 19 2.264 0.511 6.722 1.00 0.00 H new ATOM 294 N SER A 20 -5.701 -1.859 3.627 1.00 0.00 N ATOM 295 CA SER A 20 -7.074 -1.848 3.086 1.00 0.00 C ATOM 296 C SER A 20 -7.339 -0.728 2.064 1.00 0.00 C ATOM 297 O SER A 20 -8.405 -0.690 1.447 1.00 0.00 O ATOM 298 CB SER A 20 -8.072 -1.760 4.248 1.00 0.00 C ATOM 299 OG SER A 20 -7.802 -0.622 5.057 1.00 0.00 O ATOM 0 H SER A 20 -5.612 -1.342 4.502 1.00 0.00 H new ATOM 0 HA SER A 20 -7.203 -2.780 2.535 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.088 -1.702 3.858 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.014 -2.665 4.853 1.00 0.00 H new ATOM 0 HG SER A 20 -8.449 -0.582 5.792 1.00 0.00 H new ATOM 305 N ASP A 21 -6.384 0.187 1.871 1.00 0.00 N ATOM 306 CA ASP A 21 -6.515 1.391 1.040 1.00 0.00 C ATOM 307 C ASP A 21 -5.179 1.787 0.382 1.00 0.00 C ATOM 308 O ASP A 21 -4.114 1.712 1.005 1.00 0.00 O ATOM 309 CB ASP A 21 -7.064 2.525 1.918 1.00 0.00 C ATOM 310 CG ASP A 21 -6.954 3.885 1.224 1.00 0.00 C ATOM 311 OD1 ASP A 21 -7.687 4.128 0.239 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.075 4.674 1.637 1.00 0.00 O ATOM 0 H ASP A 21 -5.464 0.108 2.305 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.205 1.188 0.221 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.107 2.324 2.161 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.517 2.552 2.860 1.00 0.00 H new ATOM 317 N VAL A 22 -5.237 2.249 -0.872 1.00 0.00 N ATOM 318 CA VAL A 22 -4.050 2.615 -1.667 1.00 0.00 C ATOM 319 C VAL A 22 -3.348 3.870 -1.162 1.00 0.00 C ATOM 320 O VAL A 22 -2.119 3.930 -1.195 1.00 0.00 O ATOM 321 CB VAL A 22 -4.407 2.751 -3.160 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.273 3.971 -3.503 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.162 2.748 -4.051 1.00 0.00 C ATOM 0 H VAL A 22 -6.116 2.382 -1.372 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.340 1.797 -1.546 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.010 1.867 -3.365 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.474 3.985 -4.574 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.215 3.913 -2.958 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.746 4.882 -3.221 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.461 2.846 -5.095 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.517 3.584 -3.778 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.620 1.812 -3.915 1.00 0.00 H new ATOM 333 N LYS A 23 -4.081 4.868 -0.658 1.00 0.00 N ATOM 334 CA LYS A 23 -3.468 6.123 -0.208 1.00 0.00 C ATOM 335 C LYS A 23 -2.717 5.926 1.113 1.00 0.00 C ATOM 336 O LYS A 23 -1.611 6.441 1.278 1.00 0.00 O ATOM 337 CB LYS A 23 -4.512 7.252 -0.111 1.00 0.00 C ATOM 338 CG LYS A 23 -5.261 7.558 -1.422 1.00 0.00 C ATOM 339 CD LYS A 23 -4.370 7.958 -2.613 1.00 0.00 C ATOM 340 CE LYS A 23 -3.476 9.184 -2.364 1.00 0.00 C ATOM 341 NZ LYS A 23 -4.262 10.439 -2.206 1.00 0.00 N ATOM 0 H LYS A 23 -5.095 4.832 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.736 6.427 -0.956 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.242 6.987 0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.013 8.161 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.841 6.679 -1.703 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.972 8.363 -1.235 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.736 7.111 -2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.007 8.159 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.878 9.018 -1.468 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.780 9.297 -3.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.614 11.236 -2.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.813 10.615 -3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.908 10.344 -1.397 1.00 0.00 H new ATOM 355 N ASN A 24 -3.262 5.099 2.007 1.00 0.00 N ATOM 356 CA ASN A 24 -2.587 4.631 3.222 1.00 0.00 C ATOM 357 C ASN A 24 -1.346 3.776 2.897 1.00 0.00 C ATOM 358 O ASN A 24 -0.318 3.927 3.556 1.00 0.00 O ATOM 359 CB ASN A 24 -3.590 3.863 4.101 1.00 0.00 C ATOM 360 CG ASN A 24 -4.494 4.793 4.896 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.256 5.076 6.063 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.542 5.317 4.305 1.00 0.00 N ATOM 0 H ASN A 24 -4.206 4.727 1.905 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.225 5.498 3.774 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.201 3.217 3.471 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.045 3.215 4.788 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.151 5.955 4.818 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.748 5.087 3.333 1.00 0.00 H new ATOM 369 N LEU A 25 -1.392 2.947 1.846 1.00 0.00 N ATOM 370 CA LEU A 25 -0.212 2.224 1.358 1.00 0.00 C ATOM 371 C LEU A 25 0.862 3.172 0.788 1.00 0.00 C ATOM 372 O LEU A 25 2.040 3.004 1.091 1.00 0.00 O ATOM 373 CB LEU A 25 -0.645 1.162 0.333 1.00 0.00 C ATOM 374 CG LEU A 25 0.538 0.410 -0.305 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.367 -0.365 0.718 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.021 -0.581 -1.340 1.00 0.00 C ATOM 0 H LEU A 25 -2.242 2.760 1.314 1.00 0.00 H new ATOM 0 HA LEU A 25 0.256 1.722 2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.302 0.443 0.822 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.227 1.643 -0.453 1.00 0.00 H new ATOM 0 HG LEU A 25 1.176 1.166 -0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.186 -0.875 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.772 0.326 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.735 -1.100 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.862 -1.110 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.643 -1.298 -0.857 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.526 -0.045 -2.116 1.00 0.00 H new ATOM 388 N ILE A 26 0.487 4.192 0.013 1.00 0.00 N ATOM 389 CA ILE A 26 1.440 5.196 -0.502 1.00 0.00 C ATOM 390 C ILE A 26 2.070 5.987 0.657 1.00 0.00 C ATOM 391 O ILE A 26 3.281 6.216 0.651 1.00 0.00 O ATOM 392 CB ILE A 26 0.759 6.096 -1.561 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.458 5.269 -2.836 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.651 7.298 -1.931 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.540 5.938 -3.789 1.00 0.00 C ATOM 0 H ILE A 26 -0.478 4.351 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 26 2.261 4.690 -1.010 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.170 6.474 -1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.391 5.090 -3.370 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.067 4.295 -2.542 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.145 7.911 -2.677 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.844 7.896 -1.040 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.596 6.938 -2.338 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.699 5.298 -4.657 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.488 6.092 -3.274 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.143 6.900 -4.115 1.00 0.00 H new ATOM 407 N LYS A 27 1.293 6.323 1.697 1.00 0.00 N ATOM 408 CA LYS A 27 1.804 6.932 2.938 1.00 0.00 C ATOM 409 C LYS A 27 2.799 6.012 3.659 1.00 0.00 C ATOM 410 O LYS A 27 3.881 6.470 4.021 1.00 0.00 O ATOM 411 CB LYS A 27 0.620 7.343 3.831 1.00 0.00 C ATOM 412 CG LYS A 27 1.070 8.156 5.055 1.00 0.00 C ATOM 413 CD LYS A 27 -0.134 8.611 5.888 1.00 0.00 C ATOM 414 CE LYS A 27 0.343 9.423 7.100 1.00 0.00 C ATOM 415 NZ LYS A 27 -0.798 9.888 7.932 1.00 0.00 N ATOM 0 H LYS A 27 0.283 6.179 1.702 1.00 0.00 H new ATOM 0 HA LYS A 27 2.368 7.830 2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.087 7.932 3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.092 6.450 4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.736 7.552 5.672 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.640 9.026 4.728 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.803 9.215 5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.704 7.744 6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.011 8.813 7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.919 10.283 6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.438 10.433 8.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.422 10.491 7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.333 9.066 8.278 1.00 0.00 H new ATOM 429 N HIS A 28 2.495 4.716 3.789 1.00 0.00 N ATOM 430 CA HIS A 28 3.435 3.708 4.302 1.00 0.00 C ATOM 431 C HIS A 28 4.733 3.672 3.479 1.00 0.00 C ATOM 432 O HIS A 28 5.821 3.748 4.047 1.00 0.00 O ATOM 433 CB HIS A 28 2.758 2.324 4.336 1.00 0.00 C ATOM 434 CG HIS A 28 3.719 1.173 4.530 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.124 0.648 5.731 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.368 0.471 3.548 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.000 -0.339 5.492 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.206 -0.485 4.160 1.00 0.00 N ATOM 0 H HIS A 28 1.583 4.332 3.540 1.00 0.00 H new ATOM 0 HA HIS A 28 3.711 3.986 5.319 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.024 2.310 5.141 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.212 2.175 3.404 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.257 0.624 2.485 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.476 -0.936 6.256 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.833 -1.145 3.699 1.00 0.00 H new ATOM 446 N ILE A 29 4.634 3.609 2.146 1.00 0.00 N ATOM 447 CA ILE A 29 5.795 3.556 1.245 1.00 0.00 C ATOM 448 C ILE A 29 6.676 4.798 1.414 1.00 0.00 C ATOM 449 O ILE A 29 7.878 4.654 1.629 1.00 0.00 O ATOM 450 CB ILE A 29 5.333 3.322 -0.217 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.808 1.876 -0.384 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.472 3.588 -1.217 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.034 1.639 -1.687 1.00 0.00 C ATOM 0 H ILE A 29 3.739 3.593 1.657 1.00 0.00 H new ATOM 0 HA ILE A 29 6.421 2.705 1.513 1.00 0.00 H new ATOM 0 HB ILE A 29 4.528 4.026 -0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.652 1.187 -0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.161 1.636 0.460 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.113 3.414 -2.232 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.806 4.621 -1.122 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.305 2.917 -1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.700 0.602 -1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.169 2.301 -1.722 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.683 1.845 -2.538 1.00 0.00 H new ATOM 465 N ARG A 30 6.112 6.008 1.384 1.00 0.00 N ATOM 466 CA ARG A 30 6.889 7.261 1.481 1.00 0.00 C ATOM 467 C ARG A 30 7.405 7.572 2.893 1.00 0.00 C ATOM 468 O ARG A 30 8.377 8.313 3.022 1.00 0.00 O ATOM 469 CB ARG A 30 6.070 8.423 0.891 1.00 0.00 C ATOM 470 CG ARG A 30 5.854 8.243 -0.622 1.00 0.00 C ATOM 471 CD ARG A 30 5.118 9.442 -1.229 1.00 0.00 C ATOM 472 NE ARG A 30 4.853 9.244 -2.668 1.00 0.00 N ATOM 473 CZ ARG A 30 5.690 9.441 -3.675 1.00 0.00 C ATOM 474 NH1 ARG A 30 6.911 9.860 -3.530 1.00 0.00 N ATOM 475 NH2 ARG A 30 5.333 9.219 -4.900 1.00 0.00 N ATOM 0 H ARG A 30 5.107 6.154 1.292 1.00 0.00 H new ATOM 0 HA ARG A 30 7.795 7.124 0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.105 8.482 1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.585 9.365 1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.817 8.118 -1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.282 7.333 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.176 9.596 -0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.713 10.344 -1.089 1.00 0.00 H new ATOM 0 HE ARG A 30 3.918 8.918 -2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.275 10.057 -2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.506 9.992 -4.348 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.391 8.886 -5.104 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.994 9.377 -5.661 1.00 0.00 H new ATOM 489 N ASP A 31 6.823 6.981 3.939 1.00 0.00 N ATOM 490 CA ASP A 31 7.307 7.109 5.322 1.00 0.00 C ATOM 491 C ASP A 31 8.374 6.059 5.698 1.00 0.00 C ATOM 492 O ASP A 31 9.321 6.380 6.422 1.00 0.00 O ATOM 493 CB ASP A 31 6.109 7.053 6.279 1.00 0.00 C ATOM 494 CG ASP A 31 6.505 7.404 7.723 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.913 8.564 7.975 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.377 6.536 8.620 1.00 0.00 O ATOM 0 H ASP A 31 5.994 6.393 3.852 1.00 0.00 H new ATOM 0 HA ASP A 31 7.809 8.073 5.409 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.339 7.745 5.936 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.673 6.054 6.256 1.00 0.00 H new ATOM 501 N MET A 32 8.254 4.822 5.196 1.00 0.00 N ATOM 502 CA MET A 32 9.114 3.685 5.577 1.00 0.00 C ATOM 503 C MET A 32 10.226 3.359 4.568 1.00 0.00 C ATOM 504 O MET A 32 11.268 2.832 4.967 1.00 0.00 O ATOM 505 CB MET A 32 8.251 2.429 5.796 1.00 0.00 C ATOM 506 CG MET A 32 7.225 2.569 6.930 1.00 0.00 C ATOM 507 SD MET A 32 7.908 2.832 8.594 1.00 0.00 S ATOM 508 CE MET A 32 8.724 1.237 8.890 1.00 0.00 C ATOM 0 H MET A 32 7.547 4.576 4.503 1.00 0.00 H new ATOM 0 HA MET A 32 9.613 3.991 6.496 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.725 2.196 4.870 1.00 0.00 H new ATOM 0 HB3 MET A 32 8.905 1.584 6.013 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.564 3.403 6.694 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.609 1.670 6.949 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.099 1.204 9.913 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.008 0.429 8.740 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.556 1.119 8.195 1.00 0.00 H new ATOM 518 N HIS A 33 10.020 3.638 3.275 1.00 0.00 N ATOM 519 CA HIS A 33 10.891 3.174 2.178 1.00 0.00 C ATOM 520 C HIS A 33 11.370 4.310 1.248 1.00 0.00 C ATOM 521 O HIS A 33 12.496 4.266 0.754 1.00 0.00 O ATOM 522 CB HIS A 33 10.137 2.081 1.396 1.00 0.00 C ATOM 523 CG HIS A 33 9.544 0.992 2.266 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.190 0.284 3.253 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.250 0.551 2.244 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.314 -0.560 3.818 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.098 -0.449 3.230 1.00 0.00 N ATOM 0 H HIS A 33 9.233 4.201 2.952 1.00 0.00 H new ATOM 0 HA HIS A 33 11.805 2.769 2.613 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.337 2.548 0.822 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.820 1.626 0.679 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.171 0.384 3.512 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.474 0.908 1.583 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.546 -1.235 4.629 1.00 0.00 H new