USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 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 24 ASN : amide:sc= 1.56 K(o=2.1,f=-1.3) USER MOD Set 1.2: A 27 LYS NZ :NH3+ -170:sc= 0.502 (180deg=0) USER MOD Set 2.1: A 12 CYS SG : rot 127:sc= 1.92 USER MOD Set 2.2: A 15 CYS SG : rot -42:sc= 1.21 USER MOD Set 2.3: A 19 TYR OH : rot -158:sc= 0.221 USER MOD Set 2.4: A 28 HIS : no HE2:sc= 0.465 K(o=4.3,f=-1.4) USER MOD Set 2.5: A 33 HIS : no HD1:sc= 0.471 K(o=4.3,f=-2) USER MOD Single : A 11 HIS : no HE2:sc= 0.756 K(o=0.76,f=-4.7!) USER MOD Single : A 16 LYS NZ :NH3+ -178:sc= 1.04 (180deg=1.04) 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 32 MET CE :methyl 172:sc= 0 (180deg=-0.0411) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.844 -4.288 -1.183 1.00 0.00 N ATOM 127 CA HIS A 11 0.354 -4.762 -0.476 1.00 0.00 C ATOM 128 C HIS A 11 1.603 -3.918 -0.783 1.00 0.00 C ATOM 129 O HIS A 11 1.772 -3.410 -1.894 1.00 0.00 O ATOM 130 CB HIS A 11 0.598 -6.252 -0.779 1.00 0.00 C ATOM 131 CG HIS A 11 1.062 -6.533 -2.191 1.00 0.00 C ATOM 132 ND1 HIS A 11 0.261 -6.748 -3.290 1.00 0.00 N ATOM 133 CD2 HIS A 11 2.361 -6.611 -2.623 1.00 0.00 C ATOM 134 CE1 HIS A 11 1.054 -6.940 -4.359 1.00 0.00 C ATOM 135 NE2 HIS A 11 2.351 -6.867 -4.002 1.00 0.00 N ATOM 0 HA HIS A 11 0.165 -4.645 0.591 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.343 -6.635 -0.081 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.324 -6.804 -0.596 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -0.759 -6.760 -3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.241 -6.495 -2.007 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.701 -7.126 -5.362 1.00 0.00 H new ATOM 143 N CYS A 12 2.501 -3.814 0.198 1.00 0.00 N ATOM 144 CA CYS A 12 3.816 -3.200 0.056 1.00 0.00 C ATOM 145 C CYS A 12 4.754 -4.109 -0.750 1.00 0.00 C ATOM 146 O CYS A 12 4.946 -5.284 -0.423 1.00 0.00 O ATOM 147 CB CYS A 12 4.352 -2.895 1.456 1.00 0.00 C ATOM 148 SG CYS A 12 5.970 -2.083 1.308 1.00 0.00 S ATOM 0 H CYS A 12 2.325 -4.166 1.139 1.00 0.00 H new ATOM 0 HA CYS A 12 3.748 -2.267 -0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.656 -2.251 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.444 -3.816 2.032 1.00 0.00 H new ATOM 0 HG CYS A 12 5.960 -0.969 1.979 1.00 0.00 H new ATOM 153 N ARG A 13 5.370 -3.553 -1.798 1.00 0.00 N ATOM 154 CA ARG A 13 6.315 -4.276 -2.664 1.00 0.00 C ATOM 155 C ARG A 13 7.723 -4.385 -2.057 1.00 0.00 C ATOM 156 O ARG A 13 8.560 -5.115 -2.587 1.00 0.00 O ATOM 157 CB ARG A 13 6.301 -3.630 -4.066 1.00 0.00 C ATOM 158 CG ARG A 13 6.585 -4.611 -5.218 1.00 0.00 C ATOM 159 CD ARG A 13 5.455 -5.634 -5.415 1.00 0.00 C ATOM 160 NE ARG A 13 5.712 -6.503 -6.579 1.00 0.00 N ATOM 161 CZ ARG A 13 5.003 -7.554 -6.951 1.00 0.00 C ATOM 162 NH1 ARG A 13 3.941 -7.948 -6.306 1.00 0.00 N ATOM 163 NH2 ARG A 13 5.354 -8.245 -7.998 1.00 0.00 N ATOM 0 H ARG A 13 5.228 -2.581 -2.074 1.00 0.00 H new ATOM 0 HA ARG A 13 5.988 -5.312 -2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.328 -3.167 -4.230 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.043 -2.832 -4.093 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.727 -4.050 -6.142 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.518 -5.139 -5.019 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.355 -6.245 -4.518 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.508 -5.111 -5.552 1.00 0.00 H new ATOM 0 HE ARG A 13 6.520 -6.268 -7.156 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.628 -7.439 -5.479 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.423 -8.765 -6.628 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.179 -7.975 -8.534 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.804 -9.056 -8.282 1.00 0.00 H new ATOM 177 N PHE A 14 7.979 -3.696 -0.940 1.00 0.00 N ATOM 178 CA PHE A 14 9.280 -3.654 -0.261 1.00 0.00 C ATOM 179 C PHE A 14 9.329 -4.569 0.975 1.00 0.00 C ATOM 180 O PHE A 14 10.256 -5.374 1.099 1.00 0.00 O ATOM 181 CB PHE A 14 9.624 -2.198 0.094 1.00 0.00 C ATOM 182 CG PHE A 14 9.571 -1.228 -1.074 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.688 -1.079 -1.919 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.401 -0.486 -1.330 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.632 -0.199 -3.016 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.345 0.393 -2.427 1.00 0.00 C ATOM 187 CZ PHE A 14 9.460 0.533 -3.272 1.00 0.00 C ATOM 0 H PHE A 14 7.268 -3.136 -0.470 1.00 0.00 H new ATOM 0 HA PHE A 14 10.035 -4.041 -0.945 1.00 0.00 H new ATOM 0 HB2 PHE A 14 8.935 -1.854 0.865 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.625 -2.171 0.526 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.589 -1.641 -1.725 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.544 -0.592 -0.682 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.490 -0.086 -3.662 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.446 0.960 -2.620 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.416 1.203 -4.118 1.00 0.00 H new ATOM 197 N CYS A 15 8.320 -4.501 1.857 1.00 0.00 N ATOM 198 CA CYS A 15 8.269 -5.232 3.137 1.00 0.00 C ATOM 199 C CYS A 15 7.067 -6.195 3.293 1.00 0.00 C ATOM 200 O CYS A 15 6.917 -6.846 4.331 1.00 0.00 O ATOM 201 CB CYS A 15 8.453 -4.247 4.304 1.00 0.00 C ATOM 202 SG CYS A 15 7.025 -3.158 4.531 1.00 0.00 S ATOM 0 H CYS A 15 7.495 -3.922 1.698 1.00 0.00 H new ATOM 0 HA CYS A 15 9.109 -5.926 3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.627 -4.807 5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.342 -3.642 4.126 1.00 0.00 H new ATOM 0 HG CYS A 15 6.596 -2.758 3.371 1.00 0.00 H new ATOM 207 N LYS A 16 6.258 -6.355 2.233 1.00 0.00 N ATOM 208 CA LYS A 16 5.171 -7.349 2.091 1.00 0.00 C ATOM 209 C LYS A 16 4.016 -7.217 3.105 1.00 0.00 C ATOM 210 O LYS A 16 3.189 -8.126 3.228 1.00 0.00 O ATOM 211 CB LYS A 16 5.742 -8.779 1.940 1.00 0.00 C ATOM 212 CG LYS A 16 6.483 -9.057 0.613 1.00 0.00 C ATOM 213 CD LYS A 16 7.862 -8.403 0.400 1.00 0.00 C ATOM 214 CE LYS A 16 8.866 -8.782 1.500 1.00 0.00 C ATOM 215 NZ LYS A 16 10.225 -8.248 1.214 1.00 0.00 N ATOM 0 H LYS A 16 6.346 -5.765 1.406 1.00 0.00 H new ATOM 0 HA LYS A 16 4.665 -7.111 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.427 -8.968 2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.923 -9.492 2.036 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.608 -10.136 0.521 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.834 -8.740 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.258 -8.705 -0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.747 -7.319 0.374 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.518 -8.397 2.458 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.913 -9.867 1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.882 -8.553 1.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.553 -8.609 0.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.191 -7.209 1.186 1.00 0.00 H new ATOM 229 N LYS A 17 3.910 -6.073 3.796 1.00 0.00 N ATOM 230 CA LYS A 17 2.749 -5.691 4.625 1.00 0.00 C ATOM 231 C LYS A 17 1.529 -5.358 3.754 1.00 0.00 C ATOM 232 O LYS A 17 1.651 -5.212 2.536 1.00 0.00 O ATOM 233 CB LYS A 17 3.108 -4.503 5.532 1.00 0.00 C ATOM 234 CG LYS A 17 4.274 -4.814 6.485 1.00 0.00 C ATOM 235 CD LYS A 17 4.597 -3.610 7.380 1.00 0.00 C ATOM 236 CE LYS A 17 5.954 -3.758 8.082 1.00 0.00 C ATOM 237 NZ LYS A 17 5.976 -4.882 9.056 1.00 0.00 N ATOM 0 H LYS A 17 4.646 -5.367 3.796 1.00 0.00 H new ATOM 0 HA LYS A 17 2.487 -6.543 5.252 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.369 -3.645 4.913 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.232 -4.220 6.116 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.020 -5.674 7.105 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.157 -5.087 5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.598 -2.702 6.778 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.813 -3.495 8.129 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.731 -3.916 7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.194 -2.829 8.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.914 -4.937 9.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.255 -4.721 9.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.774 -5.774 8.561 1.00 0.00 H new ATOM 251 N LYS A 18 0.352 -5.230 4.373 1.00 0.00 N ATOM 252 CA LYS A 18 -0.947 -5.061 3.696 1.00 0.00 C ATOM 253 C LYS A 18 -1.766 -3.894 4.261 1.00 0.00 C ATOM 254 O LYS A 18 -1.723 -3.623 5.463 1.00 0.00 O ATOM 255 CB LYS A 18 -1.731 -6.377 3.799 1.00 0.00 C ATOM 256 CG LYS A 18 -1.131 -7.483 2.916 1.00 0.00 C ATOM 257 CD LYS A 18 -1.949 -8.776 3.017 1.00 0.00 C ATOM 258 CE LYS A 18 -1.313 -9.869 2.147 1.00 0.00 C ATOM 259 NZ LYS A 18 -2.066 -11.148 2.239 1.00 0.00 N ATOM 0 H LYS A 18 0.269 -5.241 5.390 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.756 -4.815 2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.743 -6.710 4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.767 -6.204 3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.101 -7.148 1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.102 -7.676 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.995 -9.107 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.974 -8.594 2.695 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.283 -9.537 1.109 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.281 -10.030 2.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.609 -11.864 1.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.073 -11.476 3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.044 -10.999 1.917 1.00 0.00 H new ATOM 273 N TYR A 19 -2.541 -3.248 3.389 1.00 0.00 N ATOM 274 CA TYR A 19 -3.454 -2.139 3.696 1.00 0.00 C ATOM 275 C TYR A 19 -4.783 -2.299 2.943 1.00 0.00 C ATOM 276 O TYR A 19 -4.818 -2.822 1.827 1.00 0.00 O ATOM 277 CB TYR A 19 -2.787 -0.796 3.347 1.00 0.00 C ATOM 278 CG TYR A 19 -1.648 -0.419 4.277 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.930 0.245 5.487 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.321 -0.773 3.962 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.892 0.537 6.393 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.720 -0.487 4.868 1.00 0.00 C ATOM 283 CZ TYR A 19 0.436 0.160 6.091 1.00 0.00 C ATOM 284 OH TYR A 19 1.435 0.405 6.982 1.00 0.00 O ATOM 0 H TYR A 19 -2.552 -3.494 2.399 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.672 -2.154 4.764 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.410 -0.843 2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.541 -0.009 3.373 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.945 0.531 5.721 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.101 -1.264 3.025 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.111 1.049 7.318 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.736 -0.763 4.627 1.00 0.00 H new ATOM 0 HH TYR A 19 2.295 0.418 6.513 1.00 0.00 H new ATOM 294 N SER A 20 -5.887 -1.821 3.525 1.00 0.00 N ATOM 295 CA SER A 20 -7.231 -1.958 2.930 1.00 0.00 C ATOM 296 C SER A 20 -7.523 -0.966 1.788 1.00 0.00 C ATOM 297 O SER A 20 -8.569 -1.052 1.144 1.00 0.00 O ATOM 298 CB SER A 20 -8.316 -1.886 4.012 1.00 0.00 C ATOM 299 OG SER A 20 -8.174 -2.966 4.926 1.00 0.00 O ATOM 0 H SER A 20 -5.881 -1.329 4.419 1.00 0.00 H new ATOM 0 HA SER A 20 -7.248 -2.945 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.245 -0.938 4.545 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.303 -1.919 3.550 1.00 0.00 H new ATOM 0 HG SER A 20 -8.871 -2.908 5.612 1.00 0.00 H new ATOM 305 N ASP A 21 -6.601 -0.041 1.516 1.00 0.00 N ATOM 306 CA ASP A 21 -6.676 0.982 0.468 1.00 0.00 C ATOM 307 C ASP A 21 -5.271 1.412 -0.002 1.00 0.00 C ATOM 308 O ASP A 21 -4.270 1.172 0.681 1.00 0.00 O ATOM 309 CB ASP A 21 -7.465 2.195 0.989 1.00 0.00 C ATOM 310 CG ASP A 21 -6.723 2.922 2.120 1.00 0.00 C ATOM 311 OD1 ASP A 21 -5.930 3.840 1.817 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.924 2.577 3.308 1.00 0.00 O ATOM 0 H ASP A 21 -5.734 0.019 2.050 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.192 0.557 -0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.645 2.890 0.169 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.440 1.866 1.348 1.00 0.00 H new ATOM 317 N VAL A 22 -5.192 2.066 -1.166 1.00 0.00 N ATOM 318 CA VAL A 22 -3.915 2.506 -1.763 1.00 0.00 C ATOM 319 C VAL A 22 -3.307 3.731 -1.076 1.00 0.00 C ATOM 320 O VAL A 22 -2.088 3.884 -1.066 1.00 0.00 O ATOM 321 CB VAL A 22 -4.086 2.740 -3.277 1.00 0.00 C ATOM 322 CG1 VAL A 22 -4.820 4.041 -3.633 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.746 2.693 -4.017 1.00 0.00 C ATOM 0 H VAL A 22 -6.010 2.308 -1.726 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.201 1.698 -1.604 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.716 1.915 -3.609 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.898 4.130 -4.717 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.819 4.026 -3.197 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.264 4.892 -3.239 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.912 2.863 -5.081 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.086 3.467 -3.625 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.285 1.716 -3.873 1.00 0.00 H new ATOM 333 N LYS A 23 -4.119 4.611 -0.478 1.00 0.00 N ATOM 334 CA LYS A 23 -3.642 5.900 0.045 1.00 0.00 C ATOM 335 C LYS A 23 -2.830 5.721 1.329 1.00 0.00 C ATOM 336 O LYS A 23 -1.757 6.309 1.470 1.00 0.00 O ATOM 337 CB LYS A 23 -4.817 6.875 0.243 1.00 0.00 C ATOM 338 CG LYS A 23 -5.524 7.218 -1.080 1.00 0.00 C ATOM 339 CD LYS A 23 -6.723 8.164 -0.893 1.00 0.00 C ATOM 340 CE LYS A 23 -6.370 9.560 -0.351 1.00 0.00 C ATOM 341 NZ LYS A 23 -5.587 10.369 -1.326 1.00 0.00 N ATOM 0 H LYS A 23 -5.118 4.453 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.970 6.335 -0.694 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.537 6.436 0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.451 7.792 0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.807 7.679 -1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.865 6.297 -1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.228 8.280 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.434 7.695 -0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.288 10.091 -0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.798 9.454 0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.375 11.300 -0.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.698 9.878 -1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.141 10.495 -2.197 1.00 0.00 H new ATOM 355 N ASN A 24 -3.283 4.851 2.231 1.00 0.00 N ATOM 356 CA ASN A 24 -2.525 4.450 3.420 1.00 0.00 C ATOM 357 C ASN A 24 -1.256 3.651 3.061 1.00 0.00 C ATOM 358 O ASN A 24 -0.228 3.826 3.717 1.00 0.00 O ATOM 359 CB ASN A 24 -3.456 3.699 4.389 1.00 0.00 C ATOM 360 CG ASN A 24 -4.409 4.644 5.108 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.001 5.575 5.791 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.701 4.465 4.984 1.00 0.00 N ATOM 0 H ASN A 24 -4.195 4.399 2.158 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.160 5.344 3.926 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.030 2.955 3.837 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.857 3.160 5.123 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.351 5.096 5.453 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.057 3.694 4.419 1.00 0.00 H new ATOM 369 N LEU A 25 -1.275 2.868 1.973 1.00 0.00 N ATOM 370 CA LEU A 25 -0.068 2.231 1.435 1.00 0.00 C ATOM 371 C LEU A 25 0.938 3.262 0.881 1.00 0.00 C ATOM 372 O LEU A 25 2.130 3.153 1.160 1.00 0.00 O ATOM 373 CB LEU A 25 -0.465 1.177 0.384 1.00 0.00 C ATOM 374 CG LEU A 25 0.734 0.545 -0.346 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.683 -0.197 0.595 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.242 -0.443 -1.396 1.00 0.00 C ATOM 0 H LEU A 25 -2.123 2.660 1.445 1.00 0.00 H new ATOM 0 HA LEU A 25 0.450 1.726 2.250 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.038 0.389 0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.123 1.640 -0.351 1.00 0.00 H new ATOM 0 HG LEU A 25 1.282 1.369 -0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.507 -0.620 0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.076 0.498 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.143 -0.998 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.097 -0.886 -1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.338 -1.229 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.385 0.078 -2.120 1.00 0.00 H new ATOM 388 N ILE A 26 0.494 4.288 0.151 1.00 0.00 N ATOM 389 CA ILE A 26 1.380 5.351 -0.361 1.00 0.00 C ATOM 390 C ILE A 26 2.030 6.124 0.797 1.00 0.00 C ATOM 391 O ILE A 26 3.240 6.360 0.767 1.00 0.00 O ATOM 392 CB ILE A 26 0.621 6.263 -1.355 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.347 5.489 -2.667 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.424 7.540 -1.673 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.722 6.137 -3.557 1.00 0.00 C ATOM 0 H ILE A 26 -0.486 4.411 -0.104 1.00 0.00 H new ATOM 0 HA ILE A 26 2.197 4.896 -0.922 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.320 6.557 -0.890 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.276 5.409 -3.231 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.035 4.474 -2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.862 8.158 -2.374 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.597 8.100 -0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.381 7.267 -2.117 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.858 5.537 -4.457 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.664 6.193 -3.012 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.404 7.142 -3.835 1.00 0.00 H new ATOM 407 N LYS A 27 1.277 6.445 1.860 1.00 0.00 N ATOM 408 CA LYS A 27 1.834 7.044 3.088 1.00 0.00 C ATOM 409 C LYS A 27 2.859 6.125 3.764 1.00 0.00 C ATOM 410 O LYS A 27 3.933 6.594 4.132 1.00 0.00 O ATOM 411 CB LYS A 27 0.711 7.424 4.066 1.00 0.00 C ATOM 412 CG LYS A 27 -0.110 8.629 3.571 1.00 0.00 C ATOM 413 CD LYS A 27 -1.175 9.082 4.584 1.00 0.00 C ATOM 414 CE LYS A 27 -2.201 7.975 4.852 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.239 8.382 5.833 1.00 0.00 N ATOM 0 H LYS A 27 0.268 6.298 1.895 1.00 0.00 H new ATOM 0 HA LYS A 27 2.361 7.952 2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.049 6.569 4.206 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.143 7.656 5.040 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.563 9.460 3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.597 8.370 2.631 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.692 9.366 5.519 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.685 9.968 4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.682 7.696 3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.685 7.089 5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.803 7.552 6.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.781 8.782 6.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.860 9.097 5.404 1.00 0.00 H new ATOM 429 N HIS A 28 2.584 4.821 3.861 1.00 0.00 N ATOM 430 CA HIS A 28 3.540 3.823 4.361 1.00 0.00 C ATOM 431 C HIS A 28 4.836 3.789 3.531 1.00 0.00 C ATOM 432 O HIS A 28 5.930 3.814 4.097 1.00 0.00 O ATOM 433 CB HIS A 28 2.865 2.443 4.400 1.00 0.00 C ATOM 434 CG HIS A 28 3.842 1.306 4.574 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.402 0.898 5.757 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.408 0.557 3.578 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.293 -0.067 5.492 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.348 -0.318 4.161 1.00 0.00 N ATOM 0 H HIS A 28 1.684 4.423 3.593 1.00 0.00 H new ATOM 0 HA HIS A 28 3.833 4.108 5.371 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.144 2.422 5.217 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.305 2.294 3.477 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.178 1.266 6.682 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.175 0.624 2.526 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.887 -0.576 6.237 1.00 0.00 H new ATOM 446 N ILE A 29 4.733 3.781 2.197 1.00 0.00 N ATOM 447 CA ILE A 29 5.892 3.781 1.292 1.00 0.00 C ATOM 448 C ILE A 29 6.729 5.049 1.494 1.00 0.00 C ATOM 449 O ILE A 29 7.936 4.946 1.698 1.00 0.00 O ATOM 450 CB ILE A 29 5.441 3.582 -0.178 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.893 2.150 -0.392 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.597 3.840 -1.163 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.087 1.990 -1.687 1.00 0.00 C ATOM 0 H ILE A 29 3.837 3.774 1.710 1.00 0.00 H new ATOM 0 HA ILE A 29 6.536 2.936 1.535 1.00 0.00 H new ATOM 0 HB ILE A 29 4.650 4.306 -0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.727 1.448 -0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.262 1.881 0.455 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.245 3.691 -2.184 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.952 4.864 -1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.413 3.147 -0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.734 0.962 -1.771 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.233 2.667 -1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.721 2.227 -2.542 1.00 0.00 H new ATOM 465 N ARG A 30 6.109 6.235 1.513 1.00 0.00 N ATOM 466 CA ARG A 30 6.803 7.522 1.725 1.00 0.00 C ATOM 467 C ARG A 30 7.428 7.654 3.121 1.00 0.00 C ATOM 468 O ARG A 30 8.461 8.306 3.259 1.00 0.00 O ATOM 469 CB ARG A 30 5.823 8.676 1.458 1.00 0.00 C ATOM 470 CG ARG A 30 5.476 8.811 -0.034 1.00 0.00 C ATOM 471 CD ARG A 30 4.433 9.916 -0.246 1.00 0.00 C ATOM 472 NE ARG A 30 4.111 10.097 -1.677 1.00 0.00 N ATOM 473 CZ ARG A 30 4.756 10.846 -2.556 1.00 0.00 C ATOM 474 NH1 ARG A 30 5.819 11.533 -2.244 1.00 0.00 N ATOM 475 NH2 ARG A 30 4.339 10.917 -3.788 1.00 0.00 N ATOM 0 H ARG A 30 5.103 6.335 1.381 1.00 0.00 H new ATOM 0 HA ARG A 30 7.635 7.563 1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.909 8.513 2.028 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.259 9.610 1.814 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.377 9.039 -0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.092 7.863 -0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.524 9.669 0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.808 10.854 0.164 1.00 0.00 H new ATOM 0 HE ARG A 30 3.300 9.587 -2.026 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.183 11.505 -1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.287 12.098 -2.952 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.513 10.394 -4.078 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.839 11.496 -4.463 1.00 0.00 H new ATOM 489 N ASP A 31 6.842 7.027 4.142 1.00 0.00 N ATOM 490 CA ASP A 31 7.351 7.058 5.518 1.00 0.00 C ATOM 491 C ASP A 31 8.499 6.061 5.773 1.00 0.00 C ATOM 492 O ASP A 31 9.457 6.404 6.470 1.00 0.00 O ATOM 493 CB ASP A 31 6.185 6.816 6.488 1.00 0.00 C ATOM 494 CG ASP A 31 6.617 6.988 7.954 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.855 8.143 8.382 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.695 5.974 8.689 1.00 0.00 O ATOM 0 H ASP A 31 5.990 6.476 4.038 1.00 0.00 H new ATOM 0 HA ASP A 31 7.783 8.045 5.686 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.375 7.511 6.264 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.792 5.810 6.340 1.00 0.00 H new ATOM 501 N MET A 32 8.428 4.846 5.211 1.00 0.00 N ATOM 502 CA MET A 32 9.350 3.741 5.539 1.00 0.00 C ATOM 503 C MET A 32 10.381 3.396 4.451 1.00 0.00 C ATOM 504 O MET A 32 11.407 2.791 4.776 1.00 0.00 O ATOM 505 CB MET A 32 8.553 2.481 5.926 1.00 0.00 C ATOM 506 CG MET A 32 7.635 2.715 7.135 1.00 0.00 C ATOM 507 SD MET A 32 7.151 1.225 8.055 1.00 0.00 S ATOM 508 CE MET A 32 8.707 0.830 8.902 1.00 0.00 C ATOM 0 H MET A 32 7.727 4.598 4.513 1.00 0.00 H new ATOM 0 HA MET A 32 9.936 4.106 6.382 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.953 2.159 5.075 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.247 1.671 6.152 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.136 3.397 7.822 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.731 3.217 6.790 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.538 0.025 9.617 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.450 0.515 8.170 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.069 1.713 9.429 1.00 0.00 H new ATOM 518 N HIS A 33 10.140 3.745 3.181 1.00 0.00 N ATOM 519 CA HIS A 33 10.951 3.277 2.041 1.00 0.00 C ATOM 520 C HIS A 33 11.433 4.407 1.109 1.00 0.00 C ATOM 521 O HIS A 33 12.583 4.381 0.669 1.00 0.00 O ATOM 522 CB HIS A 33 10.150 2.221 1.258 1.00 0.00 C ATOM 523 CG HIS A 33 9.591 1.103 2.111 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.266 0.386 3.072 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.303 0.645 2.105 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.411 -0.473 3.646 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.183 -0.364 3.086 1.00 0.00 N ATOM 0 H HIS A 33 9.375 4.362 2.910 1.00 0.00 H new ATOM 0 HA HIS A 33 11.862 2.839 2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.326 2.715 0.743 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.793 1.790 0.491 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.511 0.995 1.459 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.666 -1.156 4.443 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.347 -0.898 3.323 1.00 0.00 H new