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 12 CYS SG : rot -161:sc= 2.35 USER MOD Set 1.2: A 15 CYS SG : rot -107:sc= 2.66 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 135:sc= 1.34 (180deg=-0.283) USER MOD Set 1.4: A 19 TYR OH : rot -154:sc= 0.583 USER MOD Set 1.5: A 28 HIS : no HD1:sc= 0.512 K(o=8,f=1.9) USER MOD Set 1.6: A 33 HIS : no HE2:sc= 0.563 K(o=8,f=0.12) USER MOD Single : A 11 HIS : no HD1:sc= -0.352 X(o=-0.35,f=-0.011) USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 1.07 (180deg=1.06) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0.635 (180deg=0.589) 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= 1.17 K(o=1.2,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -172:sc= 0 (180deg=-0.071) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.869 -4.310 -1.243 1.00 0.00 N ATOM 127 CA HIS A 11 0.324 -4.903 -0.616 1.00 0.00 C ATOM 128 C HIS A 11 1.602 -4.096 -0.913 1.00 0.00 C ATOM 129 O HIS A 11 1.791 -3.624 -2.039 1.00 0.00 O ATOM 130 CB HIS A 11 0.495 -6.361 -1.086 1.00 0.00 C ATOM 131 CG HIS A 11 -0.707 -7.276 -0.968 1.00 0.00 C ATOM 132 ND1 HIS A 11 -0.896 -8.429 -1.697 1.00 0.00 N ATOM 133 CD2 HIS A 11 -1.786 -7.162 -0.130 1.00 0.00 C ATOM 134 CE1 HIS A 11 -2.052 -8.993 -1.315 1.00 0.00 C ATOM 135 NE2 HIS A 11 -2.632 -8.258 -0.351 1.00 0.00 N ATOM 0 HA HIS A 11 0.172 -4.880 0.463 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.804 -6.344 -2.131 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.313 -6.804 -0.518 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.955 -6.365 0.579 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.458 -9.907 -1.724 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.512 -8.458 0.125 1.00 0.00 H new ATOM 143 N CYS A 12 2.498 -3.985 0.070 1.00 0.00 N ATOM 144 CA CYS A 12 3.825 -3.383 -0.054 1.00 0.00 C ATOM 145 C CYS A 12 4.759 -4.225 -0.939 1.00 0.00 C ATOM 146 O CYS A 12 4.751 -5.459 -0.904 1.00 0.00 O ATOM 147 CB CYS A 12 4.377 -3.159 1.363 1.00 0.00 C ATOM 148 SG CYS A 12 6.016 -2.378 1.303 1.00 0.00 S ATOM 0 H CYS A 12 2.310 -4.327 1.013 1.00 0.00 H new ATOM 0 HA CYS A 12 3.755 -2.422 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.691 -2.530 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.443 -4.112 1.887 1.00 0.00 H new ATOM 0 HG CYS A 12 6.625 -2.560 2.437 1.00 0.00 H new ATOM 153 N ARG A 13 5.587 -3.535 -1.726 1.00 0.00 N ATOM 154 CA ARG A 13 6.595 -4.136 -2.619 1.00 0.00 C ATOM 155 C ARG A 13 7.919 -4.414 -1.902 1.00 0.00 C ATOM 156 O ARG A 13 8.672 -5.295 -2.321 1.00 0.00 O ATOM 157 CB ARG A 13 6.819 -3.229 -3.847 1.00 0.00 C ATOM 158 CG ARG A 13 5.546 -2.682 -4.518 1.00 0.00 C ATOM 159 CD ARG A 13 4.558 -3.770 -4.969 1.00 0.00 C ATOM 160 NE ARG A 13 3.182 -3.442 -4.553 1.00 0.00 N ATOM 161 CZ ARG A 13 2.247 -2.805 -5.227 1.00 0.00 C ATOM 162 NH1 ARG A 13 2.404 -2.410 -6.459 1.00 0.00 N ATOM 163 NH2 ARG A 13 1.117 -2.549 -4.638 1.00 0.00 N ATOM 0 H ARG A 13 5.579 -2.516 -1.765 1.00 0.00 H new ATOM 0 HA ARG A 13 6.208 -5.100 -2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.438 -2.385 -3.543 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.386 -3.789 -4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.040 -2.013 -3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.832 -2.085 -5.384 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.598 -3.875 -6.053 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.851 -4.730 -4.544 1.00 0.00 H new ATOM 0 HE ARG A 13 2.919 -3.750 -3.617 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.283 -2.591 -6.945 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.648 -1.920 -6.938 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.968 -2.840 -3.672 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.379 -2.057 -5.142 1.00 0.00 H new ATOM 177 N PHE A 14 8.185 -3.700 -0.808 1.00 0.00 N ATOM 178 CA PHE A 14 9.485 -3.666 -0.129 1.00 0.00 C ATOM 179 C PHE A 14 9.520 -4.511 1.157 1.00 0.00 C ATOM 180 O PHE A 14 10.554 -5.112 1.457 1.00 0.00 O ATOM 181 CB PHE A 14 9.838 -2.202 0.167 1.00 0.00 C ATOM 182 CG PHE A 14 9.727 -1.253 -1.017 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.812 -1.095 -1.900 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.537 -0.531 -1.239 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.709 -0.216 -2.995 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.433 0.346 -2.333 1.00 0.00 C ATOM 187 CZ PHE A 14 9.520 0.505 -3.210 1.00 0.00 C ATOM 0 H PHE A 14 7.485 -3.113 -0.356 1.00 0.00 H new ATOM 0 HA PHE A 14 10.227 -4.113 -0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.185 -1.842 0.962 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.858 -2.162 0.549 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.725 -1.649 -1.737 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.701 -0.652 -0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.543 -0.095 -3.670 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.519 0.897 -2.499 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.442 1.181 -4.049 1.00 0.00 H new ATOM 197 N CYS A 15 8.401 -4.581 1.894 1.00 0.00 N ATOM 198 CA CYS A 15 8.273 -5.321 3.161 1.00 0.00 C ATOM 199 C CYS A 15 7.008 -6.208 3.276 1.00 0.00 C ATOM 200 O CYS A 15 6.782 -6.840 4.313 1.00 0.00 O ATOM 201 CB CYS A 15 8.477 -4.349 4.335 1.00 0.00 C ATOM 202 SG CYS A 15 7.054 -3.249 4.594 1.00 0.00 S ATOM 0 H CYS A 15 7.537 -4.113 1.619 1.00 0.00 H new ATOM 0 HA CYS A 15 9.066 -6.068 3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.660 -4.920 5.246 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.367 -3.747 4.152 1.00 0.00 H new ATOM 0 HG CYS A 15 7.360 -2.046 4.209 1.00 0.00 H new ATOM 207 N LYS A 16 6.212 -6.297 2.197 1.00 0.00 N ATOM 208 CA LYS A 16 5.066 -7.216 1.999 1.00 0.00 C ATOM 209 C LYS A 16 3.902 -7.082 3.003 1.00 0.00 C ATOM 210 O LYS A 16 2.985 -7.915 3.002 1.00 0.00 O ATOM 211 CB LYS A 16 5.567 -8.664 1.784 1.00 0.00 C ATOM 212 CG LYS A 16 6.132 -8.959 0.381 1.00 0.00 C ATOM 213 CD LYS A 16 7.406 -8.187 -0.009 1.00 0.00 C ATOM 214 CE LYS A 16 7.971 -8.755 -1.318 1.00 0.00 C ATOM 215 NZ LYS A 16 9.212 -8.052 -1.743 1.00 0.00 N ATOM 0 H LYS A 16 6.356 -5.694 1.387 1.00 0.00 H new ATOM 0 HA LYS A 16 4.578 -6.890 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.340 -8.878 2.522 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.742 -9.350 1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.342 -10.026 0.313 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.358 -8.739 -0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.179 -7.128 -0.128 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.149 -8.267 0.785 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.182 -9.817 -1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.220 -8.671 -2.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.597 -8.511 -2.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.992 -7.058 -1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.915 -8.096 -0.978 1.00 0.00 H new ATOM 229 N LYS A 17 3.881 -6.012 3.810 1.00 0.00 N ATOM 230 CA LYS A 17 2.739 -5.623 4.658 1.00 0.00 C ATOM 231 C LYS A 17 1.534 -5.211 3.813 1.00 0.00 C ATOM 232 O LYS A 17 1.653 -4.972 2.609 1.00 0.00 O ATOM 233 CB LYS A 17 3.125 -4.510 5.638 1.00 0.00 C ATOM 234 CG LYS A 17 4.229 -4.960 6.607 1.00 0.00 C ATOM 235 CD LYS A 17 4.698 -3.794 7.487 1.00 0.00 C ATOM 236 CE LYS A 17 5.953 -4.128 8.304 1.00 0.00 C ATOM 237 NZ LYS A 17 7.105 -4.496 7.437 1.00 0.00 N ATOM 0 H LYS A 17 4.674 -5.377 3.895 1.00 0.00 H new ATOM 0 HA LYS A 17 2.455 -6.498 5.242 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.464 -3.637 5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.246 -4.204 6.205 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.858 -5.769 7.236 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.073 -5.357 6.043 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.901 -2.929 6.856 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.893 -3.512 8.166 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.223 -3.270 8.920 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.734 -4.952 8.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.961 -4.010 7.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.254 -5.525 7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.907 -4.211 6.457 1.00 0.00 H new ATOM 251 N LYS A 18 0.360 -5.156 4.444 1.00 0.00 N ATOM 252 CA LYS A 18 -0.936 -5.066 3.760 1.00 0.00 C ATOM 253 C LYS A 18 -1.856 -3.989 4.345 1.00 0.00 C ATOM 254 O LYS A 18 -1.906 -3.801 5.562 1.00 0.00 O ATOM 255 CB LYS A 18 -1.566 -6.468 3.809 1.00 0.00 C ATOM 256 CG LYS A 18 -0.652 -7.512 3.133 1.00 0.00 C ATOM 257 CD LYS A 18 -1.286 -8.897 2.974 1.00 0.00 C ATOM 258 CE LYS A 18 -0.392 -9.817 2.124 1.00 0.00 C ATOM 259 NZ LYS A 18 0.951 -10.047 2.729 1.00 0.00 N ATOM 0 H LYS A 18 0.279 -5.173 5.461 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.787 -4.749 2.728 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.745 -6.754 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.535 -6.452 3.311 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.364 -7.142 2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.263 -7.609 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.445 -9.343 3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.265 -8.801 2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.892 -10.776 1.988 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.268 -9.379 1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.463 -10.764 2.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.490 -9.158 2.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.838 -10.380 3.708 1.00 0.00 H new ATOM 273 N TYR A 19 -2.597 -3.314 3.465 1.00 0.00 N ATOM 274 CA TYR A 19 -3.509 -2.205 3.770 1.00 0.00 C ATOM 275 C TYR A 19 -4.838 -2.353 3.013 1.00 0.00 C ATOM 276 O TYR A 19 -4.872 -2.852 1.890 1.00 0.00 O ATOM 277 CB TYR A 19 -2.825 -0.873 3.415 1.00 0.00 C ATOM 278 CG TYR A 19 -1.676 -0.510 4.340 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.946 0.146 5.558 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.352 -0.864 4.013 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.899 0.438 6.453 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.698 -0.579 4.909 1.00 0.00 C ATOM 283 CZ TYR A 19 0.427 0.068 6.134 1.00 0.00 C ATOM 284 OH TYR A 19 1.436 0.323 7.012 1.00 0.00 O ATOM 0 H TYR A 19 -2.578 -3.535 2.469 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.739 -2.221 4.835 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.453 -0.927 2.392 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.567 -0.075 3.442 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.959 0.426 5.806 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.141 -1.355 3.074 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.109 0.945 7.383 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.711 -0.856 4.658 1.00 0.00 H new ATOM 0 HH TYR A 19 2.282 0.404 6.524 1.00 0.00 H new ATOM 294 N SER A 20 -5.938 -1.873 3.600 1.00 0.00 N ATOM 295 CA SER A 20 -7.283 -1.909 2.989 1.00 0.00 C ATOM 296 C SER A 20 -7.529 -0.787 1.960 1.00 0.00 C ATOM 297 O SER A 20 -8.606 -0.712 1.369 1.00 0.00 O ATOM 298 CB SER A 20 -8.358 -1.854 4.085 1.00 0.00 C ATOM 299 OG SER A 20 -8.156 -2.885 5.042 1.00 0.00 O ATOM 0 H SER A 20 -5.926 -1.442 4.524 1.00 0.00 H new ATOM 0 HA SER A 20 -7.344 -2.849 2.440 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.331 -0.883 4.579 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.346 -1.956 3.637 1.00 0.00 H new ATOM 0 HG SER A 20 -8.850 -2.831 5.732 1.00 0.00 H new ATOM 305 N ASP A 21 -6.552 0.102 1.763 1.00 0.00 N ATOM 306 CA ASP A 21 -6.642 1.318 0.945 1.00 0.00 C ATOM 307 C ASP A 21 -5.271 1.695 0.345 1.00 0.00 C ATOM 308 O ASP A 21 -4.230 1.529 0.988 1.00 0.00 O ATOM 309 CB ASP A 21 -7.193 2.448 1.830 1.00 0.00 C ATOM 310 CG ASP A 21 -6.988 3.820 1.190 1.00 0.00 C ATOM 311 OD1 ASP A 21 -7.668 4.137 0.189 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.071 4.538 1.649 1.00 0.00 O ATOM 0 H ASP A 21 -5.632 -0.010 2.189 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.312 1.147 0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.256 2.285 2.008 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.699 2.423 2.802 1.00 0.00 H new ATOM 317 N VAL A 22 -5.264 2.236 -0.882 1.00 0.00 N ATOM 318 CA VAL A 22 -4.022 2.573 -1.600 1.00 0.00 C ATOM 319 C VAL A 22 -3.355 3.846 -1.100 1.00 0.00 C ATOM 320 O VAL A 22 -2.129 3.918 -1.122 1.00 0.00 O ATOM 321 CB VAL A 22 -4.246 2.619 -3.123 1.00 0.00 C ATOM 322 CG1 VAL A 22 -4.871 3.913 -3.649 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.952 2.335 -3.893 1.00 0.00 C ATOM 0 H VAL A 22 -6.113 2.452 -1.404 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.325 1.764 -1.381 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.975 1.829 -3.302 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.988 3.847 -4.731 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.847 4.060 -3.187 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.224 4.755 -3.405 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.150 2.376 -4.964 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.203 3.083 -3.633 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.582 1.344 -3.630 1.00 0.00 H new ATOM 333 N LYS A 23 -4.108 4.837 -0.598 1.00 0.00 N ATOM 334 CA LYS A 23 -3.491 6.064 -0.072 1.00 0.00 C ATOM 335 C LYS A 23 -2.710 5.765 1.215 1.00 0.00 C ATOM 336 O LYS A 23 -1.608 6.277 1.403 1.00 0.00 O ATOM 337 CB LYS A 23 -4.511 7.197 0.170 1.00 0.00 C ATOM 338 CG LYS A 23 -4.875 8.040 -1.065 1.00 0.00 C ATOM 339 CD LYS A 23 -5.687 7.327 -2.155 1.00 0.00 C ATOM 340 CE LYS A 23 -7.008 6.709 -1.669 1.00 0.00 C ATOM 341 NZ LYS A 23 -7.999 7.733 -1.244 1.00 0.00 N ATOM 0 H LYS A 23 -5.126 4.815 -0.545 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.803 6.419 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.425 6.759 0.571 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.113 7.862 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.439 8.911 -0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.952 8.410 -1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.906 8.039 -2.951 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.072 6.540 -2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.437 6.104 -2.468 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.805 6.038 -0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.870 7.262 -0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.604 8.295 -0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.217 8.359 -2.045 1.00 0.00 H new ATOM 355 N ASN A 24 -3.240 4.874 2.055 1.00 0.00 N ATOM 356 CA ASN A 24 -2.564 4.351 3.245 1.00 0.00 C ATOM 357 C ASN A 24 -1.284 3.572 2.885 1.00 0.00 C ATOM 358 O ASN A 24 -0.246 3.792 3.514 1.00 0.00 O ATOM 359 CB ASN A 24 -3.550 3.492 4.058 1.00 0.00 C ATOM 360 CG ASN A 24 -4.477 4.332 4.923 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.262 4.499 6.116 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.521 4.904 4.369 1.00 0.00 N ATOM 0 H ASN A 24 -4.174 4.486 1.924 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.242 5.191 3.861 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.145 2.885 3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.991 2.804 4.692 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.145 5.482 4.932 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.708 4.771 3.375 1.00 0.00 H new ATOM 369 N LEU A 25 -1.309 2.739 1.835 1.00 0.00 N ATOM 370 CA LEU A 25 -0.101 2.076 1.328 1.00 0.00 C ATOM 371 C LEU A 25 0.923 3.084 0.765 1.00 0.00 C ATOM 372 O LEU A 25 2.115 2.969 1.043 1.00 0.00 O ATOM 373 CB LEU A 25 -0.483 1.007 0.285 1.00 0.00 C ATOM 374 CG LEU A 25 0.739 0.353 -0.395 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.637 -0.395 0.591 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.294 -0.635 -1.465 1.00 0.00 C ATOM 0 H LEU A 25 -2.158 2.508 1.319 1.00 0.00 H new ATOM 0 HA LEU A 25 0.389 1.581 2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.078 0.233 0.770 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.114 1.463 -0.478 1.00 0.00 H new ATOM 0 HG LEU A 25 1.308 1.172 -0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.479 -0.834 0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.008 0.300 1.344 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.065 -1.185 1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.170 -1.085 -1.932 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.315 -1.416 -1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.292 -0.113 -2.221 1.00 0.00 H new ATOM 388 N ILE A 26 0.484 4.096 0.013 1.00 0.00 N ATOM 389 CA ILE A 26 1.370 5.144 -0.517 1.00 0.00 C ATOM 390 C ILE A 26 2.030 5.913 0.634 1.00 0.00 C ATOM 391 O ILE A 26 3.247 6.091 0.618 1.00 0.00 O ATOM 392 CB ILE A 26 0.608 6.049 -1.513 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.340 5.257 -2.816 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.392 7.337 -1.836 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.725 5.890 -3.721 1.00 0.00 C ATOM 0 H ILE A 26 -0.495 4.215 -0.248 1.00 0.00 H new ATOM 0 HA ILE A 26 2.180 4.688 -1.086 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.333 6.346 -1.050 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.272 5.170 -3.375 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.028 4.245 -2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.821 7.944 -2.539 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.557 7.902 -0.919 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.353 7.076 -2.279 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.856 5.277 -4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.670 5.952 -3.182 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.407 6.891 -4.012 1.00 0.00 H new ATOM 407 N LYS A 27 1.287 6.284 1.684 1.00 0.00 N ATOM 408 CA LYS A 27 1.844 6.934 2.881 1.00 0.00 C ATOM 409 C LYS A 27 2.804 6.019 3.657 1.00 0.00 C ATOM 410 O LYS A 27 3.835 6.497 4.125 1.00 0.00 O ATOM 411 CB LYS A 27 0.675 7.433 3.753 1.00 0.00 C ATOM 412 CG LYS A 27 1.084 8.160 5.046 1.00 0.00 C ATOM 413 CD LYS A 27 1.915 9.430 4.805 1.00 0.00 C ATOM 414 CE LYS A 27 2.183 10.135 6.141 1.00 0.00 C ATOM 415 NZ LYS A 27 2.965 11.386 5.956 1.00 0.00 N ATOM 0 H LYS A 27 0.278 6.142 1.729 1.00 0.00 H new ATOM 0 HA LYS A 27 2.454 7.784 2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.059 8.106 3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.050 6.580 4.017 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.185 8.425 5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.657 7.475 5.672 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.858 9.173 4.323 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.384 10.101 4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.235 10.367 6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.725 9.462 6.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.126 11.834 6.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.880 11.162 5.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.436 12.038 5.342 1.00 0.00 H new ATOM 429 N HIS A 28 2.540 4.712 3.726 1.00 0.00 N ATOM 430 CA HIS A 28 3.495 3.723 4.247 1.00 0.00 C ATOM 431 C HIS A 28 4.803 3.725 3.437 1.00 0.00 C ATOM 432 O HIS A 28 5.886 3.752 4.019 1.00 0.00 O ATOM 433 CB HIS A 28 2.836 2.332 4.269 1.00 0.00 C ATOM 434 CG HIS A 28 3.806 1.193 4.465 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.225 0.688 5.670 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.442 0.479 3.485 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.097 -0.300 5.436 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.275 -0.478 4.103 1.00 0.00 N ATOM 0 H HIS A 28 1.655 4.305 3.422 1.00 0.00 H new ATOM 0 HA HIS A 28 3.763 3.994 5.268 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.095 2.306 5.068 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.300 2.181 3.332 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.326 0.623 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.591 -0.877 6.204 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.881 -1.158 3.645 1.00 0.00 H new ATOM 446 N ILE A 29 4.727 3.774 2.102 1.00 0.00 N ATOM 447 CA ILE A 29 5.901 3.891 1.223 1.00 0.00 C ATOM 448 C ILE A 29 6.633 5.224 1.467 1.00 0.00 C ATOM 449 O ILE A 29 7.854 5.211 1.618 1.00 0.00 O ATOM 450 CB ILE A 29 5.496 3.657 -0.255 1.00 0.00 C ATOM 451 CG1 ILE A 29 5.024 2.197 -0.468 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.657 3.963 -1.219 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.249 1.975 -1.775 1.00 0.00 C ATOM 0 H ILE A 29 3.843 3.733 1.595 1.00 0.00 H new ATOM 0 HA ILE A 29 6.620 3.109 1.466 1.00 0.00 H new ATOM 0 HB ILE A 29 4.676 4.341 -0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.894 1.540 -0.457 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.393 1.904 0.371 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.334 3.787 -2.245 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.958 5.005 -1.107 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.502 3.314 -0.988 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.954 0.928 -1.850 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.359 2.604 -1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.883 2.234 -2.623 1.00 0.00 H new ATOM 465 N ARG A 30 5.917 6.353 1.610 1.00 0.00 N ATOM 466 CA ARG A 30 6.510 7.665 1.948 1.00 0.00 C ATOM 467 C ARG A 30 7.232 7.678 3.301 1.00 0.00 C ATOM 468 O ARG A 30 8.247 8.357 3.443 1.00 0.00 O ATOM 469 CB ARG A 30 5.459 8.797 1.917 1.00 0.00 C ATOM 470 CG ARG A 30 4.803 9.103 0.558 1.00 0.00 C ATOM 471 CD ARG A 30 5.810 9.115 -0.592 1.00 0.00 C ATOM 472 NE ARG A 30 5.206 9.553 -1.862 1.00 0.00 N ATOM 473 CZ ARG A 30 5.847 9.713 -3.008 1.00 0.00 C ATOM 474 NH1 ARG A 30 7.128 9.509 -3.131 1.00 0.00 N ATOM 475 NH2 ARG A 30 5.197 10.090 -4.074 1.00 0.00 N ATOM 0 H ARG A 30 4.904 6.384 1.494 1.00 0.00 H new ATOM 0 HA ARG A 30 7.256 7.843 1.174 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.670 8.546 2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.933 9.710 2.278 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.034 8.358 0.354 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.304 10.071 0.609 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.638 9.777 -0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.227 8.116 -0.717 1.00 0.00 H new ATOM 0 HE ARG A 30 4.205 9.750 -1.857 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.677 9.214 -2.324 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.582 9.645 -4.034 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.193 10.262 -4.025 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.693 10.213 -4.957 1.00 0.00 H new ATOM 489 N ASP A 31 6.731 6.933 4.285 1.00 0.00 N ATOM 490 CA ASP A 31 7.293 6.888 5.640 1.00 0.00 C ATOM 491 C ASP A 31 8.450 5.879 5.798 1.00 0.00 C ATOM 492 O ASP A 31 9.393 6.144 6.548 1.00 0.00 O ATOM 493 CB ASP A 31 6.152 6.598 6.627 1.00 0.00 C ATOM 494 CG ASP A 31 6.584 6.790 8.091 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.972 7.923 8.465 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.495 5.824 8.885 1.00 0.00 O ATOM 0 H ASP A 31 5.913 6.335 4.165 1.00 0.00 H new ATOM 0 HA ASP A 31 7.742 7.858 5.853 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.310 7.256 6.410 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.802 5.575 6.485 1.00 0.00 H new ATOM 501 N MET A 32 8.400 4.739 5.092 1.00 0.00 N ATOM 502 CA MET A 32 9.311 3.598 5.297 1.00 0.00 C ATOM 503 C MET A 32 10.295 3.308 4.149 1.00 0.00 C ATOM 504 O MET A 32 11.355 2.733 4.410 1.00 0.00 O ATOM 505 CB MET A 32 8.480 2.328 5.564 1.00 0.00 C ATOM 506 CG MET A 32 7.627 2.398 6.838 1.00 0.00 C ATOM 507 SD MET A 32 8.543 2.553 8.401 1.00 0.00 S ATOM 508 CE MET A 32 9.383 0.945 8.474 1.00 0.00 C ATOM 0 H MET A 32 7.717 4.580 4.352 1.00 0.00 H new ATOM 0 HA MET A 32 9.930 3.883 6.147 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.826 2.148 4.711 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.153 1.474 5.636 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.949 3.247 6.751 1.00 0.00 H new ATOM 0 HG3 MET A 32 7.010 1.501 6.888 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.870 0.833 9.443 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.653 0.147 8.340 1.00 0.00 H new ATOM 0 HE3 MET A 32 10.131 0.889 7.683 1.00 0.00 H new ATOM 518 N HIS A 33 9.974 3.667 2.899 1.00 0.00 N ATOM 519 CA HIS A 33 10.709 3.202 1.706 1.00 0.00 C ATOM 520 C HIS A 33 11.074 4.299 0.678 1.00 0.00 C ATOM 521 O HIS A 33 11.620 3.991 -0.385 1.00 0.00 O ATOM 522 CB HIS A 33 9.891 2.082 1.037 1.00 0.00 C ATOM 523 CG HIS A 33 9.406 0.993 1.968 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.167 0.263 2.851 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.119 0.553 2.094 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.364 -0.593 3.500 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.089 -0.473 3.062 1.00 0.00 N ATOM 0 H HIS A 33 9.196 4.290 2.682 1.00 0.00 H new ATOM 0 HA HIS A 33 11.675 2.841 2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.027 2.529 0.546 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.500 1.626 0.257 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.173 0.357 2.989 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.268 0.927 1.545 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.689 -1.282 4.265 1.00 0.00 H new