USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 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 133:sc= 2.34 USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= 1.26 USER MOD Set 1.3: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 28 HIS : no HE2:sc= 0.604 K(o=4.6,f=-1.6) USER MOD Set 1.5: A 33 HIS : no HD1:sc= 0.36 K(o=4.6,f=-2.1) USER MOD Single : A 11 HIS : no HD1:sc= 0.0364 K(o=0.036,f=-1.6!) 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= 0.016 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.6) 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=-0.0612) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.810 -4.175 -0.974 1.00 0.00 N ATOM 127 CA HIS A 11 0.284 -4.651 -0.123 1.00 0.00 C ATOM 128 C HIS A 11 1.655 -4.143 -0.601 1.00 0.00 C ATOM 129 O HIS A 11 1.867 -3.926 -1.799 1.00 0.00 O ATOM 130 CB HIS A 11 0.218 -6.184 0.012 1.00 0.00 C ATOM 131 CG HIS A 11 0.208 -6.938 -1.298 1.00 0.00 C ATOM 132 ND1 HIS A 11 -0.876 -7.118 -2.133 1.00 0.00 N ATOM 133 CD2 HIS A 11 1.270 -7.583 -1.870 1.00 0.00 C ATOM 134 CE1 HIS A 11 -0.470 -7.835 -3.195 1.00 0.00 C ATOM 135 NE2 HIS A 11 0.838 -8.132 -3.087 1.00 0.00 N ATOM 0 HA HIS A 11 0.158 -4.229 0.874 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.072 -6.519 0.601 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.679 -6.447 0.573 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.265 -7.657 -1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.104 -8.131 -4.018 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.404 -8.653 -3.757 1.00 0.00 H new ATOM 143 N CYS A 12 2.580 -3.948 0.341 1.00 0.00 N ATOM 144 CA CYS A 12 3.859 -3.274 0.125 1.00 0.00 C ATOM 145 C CYS A 12 4.782 -3.996 -0.872 1.00 0.00 C ATOM 146 O CYS A 12 4.886 -5.226 -0.896 1.00 0.00 O ATOM 147 CB CYS A 12 4.497 -3.030 1.496 1.00 0.00 C ATOM 148 SG CYS A 12 6.060 -2.116 1.333 1.00 0.00 S ATOM 0 H CYS A 12 2.455 -4.264 1.303 1.00 0.00 H new ATOM 0 HA CYS A 12 3.683 -2.316 -0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.808 -2.469 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.679 -3.984 1.991 1.00 0.00 H new ATOM 0 HG CYS A 12 6.085 -1.142 2.193 1.00 0.00 H new ATOM 153 N ARG A 13 5.476 -3.192 -1.686 1.00 0.00 N ATOM 154 CA ARG A 13 6.462 -3.639 -2.686 1.00 0.00 C ATOM 155 C ARG A 13 7.817 -4.009 -2.066 1.00 0.00 C ATOM 156 O ARG A 13 8.622 -4.671 -2.722 1.00 0.00 O ATOM 157 CB ARG A 13 6.655 -2.542 -3.753 1.00 0.00 C ATOM 158 CG ARG A 13 5.401 -2.054 -4.482 1.00 0.00 C ATOM 159 CD ARG A 13 4.723 -3.147 -5.302 1.00 0.00 C ATOM 160 NE ARG A 13 3.737 -3.910 -4.514 1.00 0.00 N ATOM 161 CZ ARG A 13 3.212 -5.083 -4.812 1.00 0.00 C ATOM 162 NH1 ARG A 13 3.541 -5.757 -5.878 1.00 0.00 N ATOM 163 NH2 ARG A 13 2.324 -5.594 -4.019 1.00 0.00 N ATOM 0 H ARG A 13 5.366 -2.178 -1.669 1.00 0.00 H new ATOM 0 HA ARG A 13 6.065 -4.545 -3.144 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.125 -1.683 -3.274 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.357 -2.915 -4.499 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.692 -1.663 -3.752 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.669 -1.227 -5.140 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.227 -2.697 -6.162 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.480 -3.829 -5.690 1.00 0.00 H new ATOM 0 HE ARG A 13 3.426 -3.483 -3.641 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.233 -5.381 -6.526 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.106 -6.661 -6.064 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.040 -5.090 -3.179 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.908 -6.500 -4.235 1.00 0.00 H new ATOM 177 N PHE A 14 8.070 -3.586 -0.823 1.00 0.00 N ATOM 178 CA PHE A 14 9.383 -3.663 -0.167 1.00 0.00 C ATOM 179 C PHE A 14 9.399 -4.551 1.093 1.00 0.00 C ATOM 180 O PHE A 14 10.423 -5.183 1.371 1.00 0.00 O ATOM 181 CB PHE A 14 9.844 -2.239 0.180 1.00 0.00 C ATOM 182 CG PHE A 14 9.830 -1.243 -0.969 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.958 -1.104 -1.800 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.693 -0.443 -1.198 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.950 -0.168 -2.851 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.685 0.493 -2.249 1.00 0.00 C ATOM 187 CZ PHE A 14 9.814 0.631 -3.074 1.00 0.00 C ATOM 0 H PHE A 14 7.352 -3.171 -0.230 1.00 0.00 H new ATOM 0 HA PHE A 14 10.069 -4.137 -0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.208 -1.855 0.977 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.857 -2.292 0.578 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.831 -1.717 -1.631 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.825 -0.548 -0.565 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.817 -0.063 -3.487 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.812 1.105 -2.421 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.810 1.351 -3.879 1.00 0.00 H new ATOM 197 N CYS A 15 8.286 -4.615 1.842 1.00 0.00 N ATOM 198 CA CYS A 15 8.159 -5.385 3.093 1.00 0.00 C ATOM 199 C CYS A 15 6.861 -6.226 3.211 1.00 0.00 C ATOM 200 O CYS A 15 6.635 -6.899 4.222 1.00 0.00 O ATOM 201 CB CYS A 15 8.407 -4.450 4.290 1.00 0.00 C ATOM 202 SG CYS A 15 7.053 -3.274 4.546 1.00 0.00 S ATOM 0 H CYS A 15 7.429 -4.122 1.590 1.00 0.00 H new ATOM 0 HA CYS A 15 8.931 -6.154 3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.540 -5.048 5.192 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.335 -3.901 4.132 1.00 0.00 H new ATOM 0 HG CYS A 15 6.652 -2.817 3.397 1.00 0.00 H new ATOM 207 N LYS A 16 6.029 -6.234 2.154 1.00 0.00 N ATOM 208 CA LYS A 16 4.812 -7.055 1.979 1.00 0.00 C ATOM 209 C LYS A 16 3.720 -6.912 3.059 1.00 0.00 C ATOM 210 O LYS A 16 2.824 -7.758 3.134 1.00 0.00 O ATOM 211 CB LYS A 16 5.194 -8.517 1.666 1.00 0.00 C ATOM 212 CG LYS A 16 6.099 -8.633 0.423 1.00 0.00 C ATOM 213 CD LYS A 16 6.370 -10.085 0.009 1.00 0.00 C ATOM 214 CE LYS A 16 7.176 -10.852 1.069 1.00 0.00 C ATOM 215 NZ LYS A 16 7.489 -12.235 0.622 1.00 0.00 N ATOM 0 H LYS A 16 6.197 -5.631 1.348 1.00 0.00 H new ATOM 0 HA LYS A 16 4.302 -6.634 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.705 -8.949 2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.287 -9.101 1.508 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.633 -8.105 -0.409 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.048 -8.136 0.624 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.422 -10.595 -0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.913 -10.096 -0.936 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.103 -10.318 1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.611 -10.889 2.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.033 -12.724 1.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.604 -12.751 0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.049 -12.198 -0.254 1.00 0.00 H new ATOM 229 N LYS A 17 3.731 -5.836 3.861 1.00 0.00 N ATOM 230 CA LYS A 17 2.623 -5.482 4.770 1.00 0.00 C ATOM 231 C LYS A 17 1.328 -5.201 4.000 1.00 0.00 C ATOM 232 O LYS A 17 1.369 -4.749 2.855 1.00 0.00 O ATOM 233 CB LYS A 17 2.984 -4.275 5.647 1.00 0.00 C ATOM 234 CG LYS A 17 4.066 -4.606 6.686 1.00 0.00 C ATOM 235 CD LYS A 17 4.387 -3.413 7.601 1.00 0.00 C ATOM 236 CE LYS A 17 3.200 -3.043 8.504 1.00 0.00 C ATOM 237 NZ LYS A 17 3.562 -1.986 9.483 1.00 0.00 N ATOM 0 H LYS A 17 4.512 -5.181 3.899 1.00 0.00 H new ATOM 0 HA LYS A 17 2.457 -6.344 5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.331 -3.460 5.012 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.089 -3.921 6.159 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.736 -5.448 7.294 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.974 -4.921 6.172 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.252 -3.653 8.220 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.661 -2.552 6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.368 -2.700 7.889 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.858 -3.930 9.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.736 -1.763 10.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.339 -2.323 10.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.865 -1.131 8.974 1.00 0.00 H new ATOM 251 N LYS A 18 0.187 -5.463 4.639 1.00 0.00 N ATOM 252 CA LYS A 18 -1.164 -5.473 4.048 1.00 0.00 C ATOM 253 C LYS A 18 -1.997 -4.241 4.425 1.00 0.00 C ATOM 254 O LYS A 18 -1.979 -3.809 5.580 1.00 0.00 O ATOM 255 CB LYS A 18 -1.864 -6.761 4.504 1.00 0.00 C ATOM 256 CG LYS A 18 -1.415 -7.988 3.694 1.00 0.00 C ATOM 257 CD LYS A 18 -2.082 -9.270 4.215 1.00 0.00 C ATOM 258 CE LYS A 18 -1.714 -10.461 3.324 1.00 0.00 C ATOM 259 NZ LYS A 18 -2.390 -11.704 3.772 1.00 0.00 N ATOM 0 H LYS A 18 0.173 -5.686 5.634 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.069 -5.439 2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.656 -6.930 5.561 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.943 -6.639 4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.666 -7.845 2.643 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.331 -8.089 3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.765 -9.462 5.240 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.164 -9.143 4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.993 -10.245 2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.634 -10.607 3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.119 -12.491 3.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.104 -11.922 4.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.421 -11.571 3.735 1.00 0.00 H new ATOM 273 N TYR A 19 -2.761 -3.721 3.459 1.00 0.00 N ATOM 274 CA TYR A 19 -3.571 -2.502 3.569 1.00 0.00 C ATOM 275 C TYR A 19 -4.950 -2.633 2.892 1.00 0.00 C ATOM 276 O TYR A 19 -5.149 -3.397 1.943 1.00 0.00 O ATOM 277 CB TYR A 19 -2.779 -1.309 2.997 1.00 0.00 C ATOM 278 CG TYR A 19 -1.512 -1.007 3.780 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.586 -0.215 4.944 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.287 -1.594 3.406 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.447 -0.043 5.755 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.854 -1.425 4.214 1.00 0.00 C ATOM 283 CZ TYR A 19 0.769 -0.668 5.404 1.00 0.00 C ATOM 284 OH TYR A 19 1.849 -0.571 6.226 1.00 0.00 O ATOM 0 H TYR A 19 -2.835 -4.156 2.540 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.775 -2.333 4.626 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.517 -1.518 1.960 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.417 -0.425 2.993 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.517 0.261 5.214 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.223 -2.175 2.498 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.504 0.567 6.645 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.793 -1.873 3.924 1.00 0.00 H new ATOM 0 HH TYR A 19 2.603 -1.060 5.835 1.00 0.00 H new ATOM 294 N SER A 20 -5.912 -1.852 3.391 1.00 0.00 N ATOM 295 CA SER A 20 -7.296 -1.782 2.898 1.00 0.00 C ATOM 296 C SER A 20 -7.513 -0.758 1.773 1.00 0.00 C ATOM 297 O SER A 20 -8.514 -0.832 1.058 1.00 0.00 O ATOM 298 CB SER A 20 -8.222 -1.463 4.078 1.00 0.00 C ATOM 299 OG SER A 20 -7.790 -0.280 4.743 1.00 0.00 O ATOM 0 H SER A 20 -5.745 -1.226 4.179 1.00 0.00 H new ATOM 0 HA SER A 20 -7.526 -2.753 2.460 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.244 -1.335 3.722 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.231 -2.299 4.778 1.00 0.00 H new ATOM 0 HG SER A 20 -8.391 -0.088 5.493 1.00 0.00 H new ATOM 305 N ASP A 21 -6.583 0.185 1.588 1.00 0.00 N ATOM 306 CA ASP A 21 -6.661 1.270 0.602 1.00 0.00 C ATOM 307 C ASP A 21 -5.264 1.674 0.093 1.00 0.00 C ATOM 308 O ASP A 21 -4.281 1.634 0.841 1.00 0.00 O ATOM 309 CB ASP A 21 -7.386 2.472 1.233 1.00 0.00 C ATOM 310 CG ASP A 21 -7.712 3.549 0.188 1.00 0.00 C ATOM 311 OD1 ASP A 21 -6.835 4.399 -0.084 1.00 0.00 O ATOM 312 OD2 ASP A 21 -8.829 3.523 -0.380 1.00 0.00 O ATOM 0 H ASP A 21 -5.725 0.215 2.139 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.224 0.920 -0.263 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.307 2.134 1.707 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.763 2.902 2.017 1.00 0.00 H new ATOM 317 N VAL A 22 -5.173 2.090 -1.176 1.00 0.00 N ATOM 318 CA VAL A 22 -3.909 2.498 -1.816 1.00 0.00 C ATOM 319 C VAL A 22 -3.248 3.696 -1.136 1.00 0.00 C ATOM 320 O VAL A 22 -2.022 3.741 -1.048 1.00 0.00 O ATOM 321 CB VAL A 22 -4.126 2.776 -3.316 1.00 0.00 C ATOM 322 CG1 VAL A 22 -4.914 4.059 -3.622 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.803 2.804 -4.085 1.00 0.00 C ATOM 0 H VAL A 22 -5.980 2.155 -1.796 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.221 1.661 -1.701 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.738 1.940 -3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.018 4.173 -4.701 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.902 3.996 -3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.381 4.919 -3.216 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.999 3.003 -5.139 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.164 3.589 -3.680 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.303 1.841 -3.984 1.00 0.00 H new ATOM 333 N LYS A 23 -4.024 4.652 -0.609 1.00 0.00 N ATOM 334 CA LYS A 23 -3.464 5.880 -0.030 1.00 0.00 C ATOM 335 C LYS A 23 -2.751 5.600 1.295 1.00 0.00 C ATOM 336 O LYS A 23 -1.696 6.174 1.558 1.00 0.00 O ATOM 337 CB LYS A 23 -4.556 6.950 0.131 1.00 0.00 C ATOM 338 CG LYS A 23 -5.154 7.384 -1.217 1.00 0.00 C ATOM 339 CD LYS A 23 -6.246 8.442 -1.020 1.00 0.00 C ATOM 340 CE LYS A 23 -6.834 8.853 -2.377 1.00 0.00 C ATOM 341 NZ LYS A 23 -7.907 9.868 -2.223 1.00 0.00 N ATOM 0 H LYS A 23 -5.042 4.599 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.714 6.267 -0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.350 6.562 0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.137 7.820 0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.367 7.784 -1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.571 6.517 -1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.034 8.047 -0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.831 9.315 -0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.043 9.253 -3.011 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.234 7.974 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.281 10.122 -3.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.673 9.477 -1.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.519 10.716 -1.763 1.00 0.00 H new ATOM 355 N ASN A 24 -3.270 4.656 2.083 1.00 0.00 N ATOM 356 CA ASN A 24 -2.630 4.171 3.309 1.00 0.00 C ATOM 357 C ASN A 24 -1.296 3.464 2.999 1.00 0.00 C ATOM 358 O ASN A 24 -0.304 3.682 3.699 1.00 0.00 O ATOM 359 CB ASN A 24 -3.606 3.242 4.058 1.00 0.00 C ATOM 360 CG ASN A 24 -4.839 3.949 4.612 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.917 5.166 4.709 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.845 3.204 5.010 1.00 0.00 N ATOM 0 H ASN A 24 -4.160 4.200 1.885 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.393 5.020 3.950 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.928 2.450 3.382 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.075 2.763 4.881 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.682 3.641 5.396 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.789 2.188 4.933 1.00 0.00 H new ATOM 369 N LEU A 25 -1.239 2.692 1.906 1.00 0.00 N ATOM 370 CA LEU A 25 0.005 2.083 1.431 1.00 0.00 C ATOM 371 C LEU A 25 1.005 3.131 0.903 1.00 0.00 C ATOM 372 O LEU A 25 2.189 3.048 1.222 1.00 0.00 O ATOM 373 CB LEU A 25 -0.315 0.990 0.392 1.00 0.00 C ATOM 374 CG LEU A 25 0.937 0.379 -0.262 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.895 -0.267 0.741 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.538 -0.686 -1.281 1.00 0.00 C ATOM 0 H LEU A 25 -2.052 2.474 1.330 1.00 0.00 H new ATOM 0 HA LEU A 25 0.504 1.610 2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.887 0.197 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.951 1.414 -0.385 1.00 0.00 H new ATOM 0 HG LEU A 25 1.454 1.212 -0.738 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.755 -0.677 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.233 0.483 1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.380 -1.068 1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.434 -1.109 -1.735 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.023 -1.476 -0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.083 -0.235 -2.055 1.00 0.00 H new ATOM 388 N ILE A 26 0.567 4.146 0.152 1.00 0.00 N ATOM 389 CA ILE A 26 1.456 5.224 -0.326 1.00 0.00 C ATOM 390 C ILE A 26 2.054 6.002 0.858 1.00 0.00 C ATOM 391 O ILE A 26 3.260 6.257 0.870 1.00 0.00 O ATOM 392 CB ILE A 26 0.723 6.137 -1.340 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.457 5.362 -2.652 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.553 7.400 -1.651 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.546 6.046 -3.589 1.00 0.00 C ATOM 0 H ILE A 26 -0.404 4.249 -0.143 1.00 0.00 H new ATOM 0 HA ILE A 26 2.294 4.778 -0.862 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.223 6.444 -0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.401 5.230 -3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.087 4.367 -2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.014 8.023 -2.365 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.718 7.962 -0.732 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.514 7.109 -2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.678 5.440 -4.486 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.504 6.154 -3.080 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.170 7.030 -3.868 1.00 0.00 H new ATOM 407 N LYS A 27 1.259 6.305 1.892 1.00 0.00 N ATOM 408 CA LYS A 27 1.745 6.933 3.135 1.00 0.00 C ATOM 409 C LYS A 27 2.774 6.060 3.869 1.00 0.00 C ATOM 410 O LYS A 27 3.770 6.591 4.356 1.00 0.00 O ATOM 411 CB LYS A 27 0.555 7.271 4.051 1.00 0.00 C ATOM 412 CG LYS A 27 -0.247 8.474 3.528 1.00 0.00 C ATOM 413 CD LYS A 27 -1.507 8.701 4.375 1.00 0.00 C ATOM 414 CE LYS A 27 -2.292 9.905 3.842 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.508 10.169 4.655 1.00 0.00 N ATOM 0 H LYS A 27 0.256 6.122 1.893 1.00 0.00 H new ATOM 0 HA LYS A 27 2.260 7.854 2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.101 6.404 4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.920 7.487 5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.376 9.368 3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.528 8.305 2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.134 7.810 4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.229 8.870 5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.652 10.788 3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.579 9.724 2.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.014 10.990 4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.130 9.335 4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.232 10.367 5.638 1.00 0.00 H new ATOM 429 N HIS A 28 2.594 4.737 3.890 1.00 0.00 N ATOM 430 CA HIS A 28 3.602 3.792 4.392 1.00 0.00 C ATOM 431 C HIS A 28 4.891 3.821 3.552 1.00 0.00 C ATOM 432 O HIS A 28 5.982 3.973 4.102 1.00 0.00 O ATOM 433 CB HIS A 28 3.000 2.377 4.454 1.00 0.00 C ATOM 434 CG HIS A 28 4.034 1.291 4.621 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.661 0.942 5.792 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.561 0.507 3.631 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.530 -0.043 5.529 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.523 -0.347 4.208 1.00 0.00 N ATOM 0 H HIS A 28 1.741 4.286 3.558 1.00 0.00 H new ATOM 0 HA HIS A 28 3.886 4.098 5.399 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.294 2.327 5.283 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.433 2.191 3.542 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.493 1.362 6.707 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.287 0.537 2.587 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.151 -0.528 6.268 1.00 0.00 H new ATOM 446 N ILE A 29 4.783 3.729 2.220 1.00 0.00 N ATOM 447 CA ILE A 29 5.935 3.740 1.303 1.00 0.00 C ATOM 448 C ILE A 29 6.746 5.031 1.461 1.00 0.00 C ATOM 449 O ILE A 29 7.967 4.967 1.580 1.00 0.00 O ATOM 450 CB ILE A 29 5.475 3.506 -0.158 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.965 2.057 -0.344 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.612 3.777 -1.163 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.186 1.841 -1.651 1.00 0.00 C ATOM 0 H ILE A 29 3.886 3.644 1.742 1.00 0.00 H new ATOM 0 HA ILE A 29 6.598 2.916 1.565 1.00 0.00 H new ATOM 0 HB ILE A 29 4.664 4.207 -0.354 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.816 1.376 -0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.324 1.795 0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.251 3.602 -2.177 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.942 4.812 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.448 3.109 -0.955 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.860 0.803 -1.713 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.315 2.497 -1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.830 2.070 -2.500 1.00 0.00 H new ATOM 465 N ARG A 30 6.093 6.196 1.548 1.00 0.00 N ATOM 466 CA ARG A 30 6.775 7.493 1.707 1.00 0.00 C ATOM 467 C ARG A 30 7.280 7.791 3.127 1.00 0.00 C ATOM 468 O ARG A 30 7.996 8.772 3.321 1.00 0.00 O ATOM 469 CB ARG A 30 5.917 8.626 1.125 1.00 0.00 C ATOM 470 CG ARG A 30 5.728 8.447 -0.390 1.00 0.00 C ATOM 471 CD ARG A 30 5.404 9.787 -1.054 1.00 0.00 C ATOM 472 NE ARG A 30 5.298 9.663 -2.521 1.00 0.00 N ATOM 473 CZ ARG A 30 6.292 9.611 -3.394 1.00 0.00 C ATOM 474 NH1 ARG A 30 7.550 9.570 -3.056 1.00 0.00 N ATOM 475 NH2 ARG A 30 6.026 9.599 -4.670 1.00 0.00 N ATOM 0 H ARG A 30 5.076 6.270 1.510 1.00 0.00 H new ATOM 0 HA ARG A 30 7.695 7.424 1.126 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.945 8.641 1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.391 9.587 1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.634 8.028 -0.828 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.923 7.737 -0.580 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.467 10.173 -0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.179 10.512 -0.806 1.00 0.00 H new ATOM 0 HE ARG A 30 4.354 9.612 -2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.814 9.577 -2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.271 9.531 -3.777 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.058 9.630 -4.989 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.786 9.559 -5.349 1.00 0.00 H new ATOM 489 N ASP A 31 6.963 6.944 4.107 1.00 0.00 N ATOM 490 CA ASP A 31 7.519 7.004 5.468 1.00 0.00 C ATOM 491 C ASP A 31 8.674 6.001 5.691 1.00 0.00 C ATOM 492 O ASP A 31 9.618 6.308 6.423 1.00 0.00 O ATOM 493 CB ASP A 31 6.382 6.793 6.477 1.00 0.00 C ATOM 494 CG ASP A 31 6.832 7.047 7.926 1.00 0.00 C ATOM 495 OD1 ASP A 31 7.222 8.195 8.248 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.757 6.113 8.759 1.00 0.00 O ATOM 0 H ASP A 31 6.300 6.180 3.979 1.00 0.00 H new ATOM 0 HA ASP A 31 7.962 7.989 5.615 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.555 7.460 6.234 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.006 5.774 6.389 1.00 0.00 H new ATOM 501 N MET A 32 8.625 4.828 5.045 1.00 0.00 N ATOM 502 CA MET A 32 9.551 3.704 5.284 1.00 0.00 C ATOM 503 C MET A 32 10.511 3.384 4.123 1.00 0.00 C ATOM 504 O MET A 32 11.576 2.811 4.363 1.00 0.00 O ATOM 505 CB MET A 32 8.729 2.445 5.622 1.00 0.00 C ATOM 506 CG MET A 32 7.942 2.564 6.935 1.00 0.00 C ATOM 507 SD MET A 32 8.930 2.796 8.444 1.00 0.00 S ATOM 508 CE MET A 32 9.811 1.211 8.531 1.00 0.00 C ATOM 0 H MET A 32 7.929 4.626 4.327 1.00 0.00 H new ATOM 0 HA MET A 32 10.189 4.016 6.111 1.00 0.00 H new ATOM 0 HB2 MET A 32 8.033 2.245 4.807 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.400 1.588 5.686 1.00 0.00 H new ATOM 0 HG2 MET A 32 7.251 3.402 6.846 1.00 0.00 H new ATOM 0 HG3 MET A 32 7.338 1.664 7.055 1.00 0.00 H new ATOM 0 HE1 MET A 32 10.376 1.159 9.462 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.092 0.393 8.497 1.00 0.00 H new ATOM 0 HE3 MET A 32 10.495 1.128 7.686 1.00 0.00 H new ATOM 518 N HIS A 33 10.156 3.723 2.879 1.00 0.00 N ATOM 519 CA HIS A 33 10.847 3.276 1.655 1.00 0.00 C ATOM 520 C HIS A 33 11.035 4.391 0.595 1.00 0.00 C ATOM 521 O HIS A 33 11.263 4.097 -0.581 1.00 0.00 O ATOM 522 CB HIS A 33 10.077 2.082 1.049 1.00 0.00 C ATOM 523 CG HIS A 33 9.613 1.018 2.017 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.387 0.289 2.891 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.329 0.566 2.151 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.596 -0.578 3.541 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.315 -0.461 3.118 1.00 0.00 N ATOM 0 H HIS A 33 9.360 4.331 2.686 1.00 0.00 H new ATOM 0 HA HIS A 33 11.854 2.979 1.948 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.204 2.470 0.524 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.714 1.609 0.302 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.471 0.933 1.608 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.934 -1.272 4.296 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.509 -1.002 3.432 1.00 0.00 H new