USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 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 -167:sc= 2.72 USER MOD Set 1.2: A 15 CYS SG : rot -104:sc= 2.52 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 142:sc= 1.34 (180deg=-0.272) USER MOD Set 1.4: A 19 TYR OH : rot -151:sc= 0.804 USER MOD Set 1.5: A 28 HIS : no HD1:sc= 0.659 K(o=8.5,f=2) USER MOD Set 1.6: A 33 HIS : no HE2:sc= 0.449 K(o=8.5,f=1.2) USER MOD Single : A 11 HIS : no HE2:sc= 0.78 K(o=0.78,f=-2.6!) USER MOD Single : A 16 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= 1.06 K(o=1.1,f=-0.028) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -173:sc= 0 (180deg=-0.0663) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.849 -4.082 -1.026 1.00 0.00 N ATOM 127 CA HIS A 11 0.351 -4.501 -0.293 1.00 0.00 C ATOM 128 C HIS A 11 1.627 -3.736 -0.681 1.00 0.00 C ATOM 129 O HIS A 11 1.776 -3.259 -1.810 1.00 0.00 O ATOM 130 CB HIS A 11 0.552 -6.022 -0.416 1.00 0.00 C ATOM 131 CG HIS A 11 1.036 -6.487 -1.769 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.341 -6.476 -2.219 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.270 -7.015 -2.773 1.00 0.00 C ATOM 134 CE1 HIS A 11 2.358 -6.972 -3.466 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.117 -7.322 -3.849 1.00 0.00 N ATOM 0 HA HIS A 11 0.172 -4.244 0.751 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.268 -6.343 0.341 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.392 -6.519 -0.192 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.152 -6.148 -1.695 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.799 -7.168 -2.742 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.243 -7.076 -4.076 1.00 0.00 H new ATOM 143 N CYS A 12 2.564 -3.663 0.266 1.00 0.00 N ATOM 144 CA CYS A 12 3.900 -3.104 0.101 1.00 0.00 C ATOM 145 C CYS A 12 4.734 -3.896 -0.925 1.00 0.00 C ATOM 146 O CYS A 12 4.630 -5.124 -1.033 1.00 0.00 O ATOM 147 CB CYS A 12 4.543 -3.047 1.490 1.00 0.00 C ATOM 148 SG CYS A 12 6.170 -2.253 1.394 1.00 0.00 S ATOM 0 H CYS A 12 2.401 -4.009 1.212 1.00 0.00 H new ATOM 0 HA CYS A 12 3.848 -2.097 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.900 -2.493 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.645 -4.055 1.893 1.00 0.00 H new ATOM 0 HG CYS A 12 6.820 -2.460 2.501 1.00 0.00 H new ATOM 153 N ARG A 13 5.581 -3.172 -1.662 1.00 0.00 N ATOM 154 CA ARG A 13 6.546 -3.703 -2.641 1.00 0.00 C ATOM 155 C ARG A 13 7.917 -4.002 -2.016 1.00 0.00 C ATOM 156 O ARG A 13 8.737 -4.673 -2.644 1.00 0.00 O ATOM 157 CB ARG A 13 6.589 -2.716 -3.827 1.00 0.00 C ATOM 158 CG ARG A 13 7.460 -3.152 -5.020 1.00 0.00 C ATOM 159 CD ARG A 13 8.868 -2.536 -4.976 1.00 0.00 C ATOM 160 NE ARG A 13 9.747 -3.098 -6.021 1.00 0.00 N ATOM 161 CZ ARG A 13 10.459 -4.210 -5.953 1.00 0.00 C ATOM 162 NH1 ARG A 13 10.430 -5.001 -4.918 1.00 0.00 N ATOM 163 NH2 ARG A 13 11.228 -4.555 -6.944 1.00 0.00 N ATOM 0 H ARG A 13 5.618 -2.155 -1.593 1.00 0.00 H new ATOM 0 HA ARG A 13 6.225 -4.678 -3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.571 -2.557 -4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.954 -1.755 -3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.542 -4.239 -5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.969 -2.863 -5.949 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.796 -1.456 -5.104 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.311 -2.712 -3.996 1.00 0.00 H new ATOM 0 HE ARG A 13 9.812 -2.570 -6.891 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.841 -4.772 -4.117 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.996 -5.849 -4.908 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.283 -3.967 -7.776 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.776 -5.413 -6.889 1.00 0.00 H new ATOM 177 N PHE A 14 8.171 -3.527 -0.795 1.00 0.00 N ATOM 178 CA PHE A 14 9.495 -3.541 -0.152 1.00 0.00 C ATOM 179 C PHE A 14 9.550 -4.389 1.134 1.00 0.00 C ATOM 180 O PHE A 14 10.605 -4.948 1.443 1.00 0.00 O ATOM 181 CB PHE A 14 9.916 -2.090 0.129 1.00 0.00 C ATOM 182 CG PHE A 14 9.836 -1.161 -1.072 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.908 -1.088 -1.981 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.676 -0.394 -1.298 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.819 -0.254 -3.111 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.585 0.436 -2.429 1.00 0.00 C ATOM 187 CZ PHE A 14 9.656 0.504 -3.336 1.00 0.00 C ATOM 0 H PHE A 14 7.447 -3.111 -0.209 1.00 0.00 H new ATOM 0 HA PHE A 14 10.193 -4.019 -0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.285 -1.690 0.923 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.939 -2.089 0.504 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.800 -1.673 -1.811 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.854 -0.444 -0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.644 -0.196 -3.806 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.693 1.021 -2.600 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.586 1.139 -4.207 1.00 0.00 H new ATOM 197 N CYS A 15 8.430 -4.511 1.861 1.00 0.00 N ATOM 198 CA CYS A 15 8.301 -5.321 3.086 1.00 0.00 C ATOM 199 C CYS A 15 7.011 -6.179 3.167 1.00 0.00 C ATOM 200 O CYS A 15 6.760 -6.838 4.180 1.00 0.00 O ATOM 201 CB CYS A 15 8.558 -4.428 4.313 1.00 0.00 C ATOM 202 SG CYS A 15 7.194 -3.276 4.646 1.00 0.00 S ATOM 0 H CYS A 15 7.563 -4.037 1.608 1.00 0.00 H new ATOM 0 HA CYS A 15 9.072 -6.091 3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.717 -5.058 5.188 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.476 -3.861 4.158 1.00 0.00 H new ATOM 0 HG CYS A 15 7.528 -2.083 4.253 1.00 0.00 H new ATOM 207 N LYS A 16 6.223 -6.210 2.077 1.00 0.00 N ATOM 208 CA LYS A 16 5.065 -7.099 1.819 1.00 0.00 C ATOM 209 C LYS A 16 3.905 -7.065 2.837 1.00 0.00 C ATOM 210 O LYS A 16 3.037 -7.941 2.807 1.00 0.00 O ATOM 211 CB LYS A 16 5.554 -8.527 1.491 1.00 0.00 C ATOM 212 CG LYS A 16 6.508 -8.568 0.283 1.00 0.00 C ATOM 213 CD LYS A 16 6.895 -10.009 -0.064 1.00 0.00 C ATOM 214 CE LYS A 16 7.846 -10.025 -1.268 1.00 0.00 C ATOM 215 NZ LYS A 16 8.243 -11.411 -1.633 1.00 0.00 N ATOM 0 H LYS A 16 6.386 -5.573 1.297 1.00 0.00 H new ATOM 0 HA LYS A 16 4.577 -6.672 0.943 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.061 -8.942 2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.693 -9.164 1.290 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.031 -8.099 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.405 -7.990 0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.374 -10.482 0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.001 -10.590 -0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.363 -9.548 -2.121 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.736 -9.440 -1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.886 -11.384 -2.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.726 -11.857 -0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.395 -11.962 -1.877 1.00 0.00 H new ATOM 229 N LYS A 17 3.837 -6.046 3.702 1.00 0.00 N ATOM 230 CA LYS A 17 2.687 -5.780 4.593 1.00 0.00 C ATOM 231 C LYS A 17 1.457 -5.318 3.805 1.00 0.00 C ATOM 232 O LYS A 17 1.583 -4.850 2.674 1.00 0.00 O ATOM 233 CB LYS A 17 3.056 -4.732 5.653 1.00 0.00 C ATOM 234 CG LYS A 17 4.203 -5.201 6.561 1.00 0.00 C ATOM 235 CD LYS A 17 4.694 -4.061 7.464 1.00 0.00 C ATOM 236 CE LYS A 17 5.959 -4.432 8.251 1.00 0.00 C ATOM 237 NZ LYS A 17 7.098 -4.768 7.354 1.00 0.00 N ATOM 0 H LYS A 17 4.591 -5.367 3.809 1.00 0.00 H new ATOM 0 HA LYS A 17 2.436 -6.717 5.090 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.343 -3.804 5.159 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.180 -4.511 6.263 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.867 -6.036 7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.028 -5.567 5.950 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.896 -3.181 6.854 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.903 -3.790 8.163 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.240 -3.601 8.897 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.746 -5.282 8.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.981 -4.398 7.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.169 -5.801 7.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.941 -4.340 6.419 1.00 0.00 H new ATOM 251 N LYS A 18 0.273 -5.428 4.412 1.00 0.00 N ATOM 252 CA LYS A 18 -1.035 -5.160 3.784 1.00 0.00 C ATOM 253 C LYS A 18 -1.764 -3.956 4.392 1.00 0.00 C ATOM 254 O LYS A 18 -1.661 -3.698 5.593 1.00 0.00 O ATOM 255 CB LYS A 18 -1.898 -6.425 3.873 1.00 0.00 C ATOM 256 CG LYS A 18 -1.379 -7.548 2.958 1.00 0.00 C ATOM 257 CD LYS A 18 -2.327 -8.756 2.888 1.00 0.00 C ATOM 258 CE LYS A 18 -2.488 -9.451 4.247 1.00 0.00 C ATOM 259 NZ LYS A 18 -3.338 -10.667 4.140 1.00 0.00 N ATOM 0 H LYS A 18 0.189 -5.715 5.387 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.855 -4.898 2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.917 -6.778 4.904 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.925 -6.182 3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.231 -7.151 1.954 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.404 -7.879 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.304 -8.428 2.532 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.946 -9.472 2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.507 -9.725 4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.932 -8.757 4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.426 -11.112 5.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.282 -10.402 3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.901 -11.339 3.477 1.00 0.00 H new ATOM 273 N TYR A 19 -2.540 -3.268 3.556 1.00 0.00 N ATOM 274 CA TYR A 19 -3.397 -2.124 3.892 1.00 0.00 C ATOM 275 C TYR A 19 -4.774 -2.245 3.216 1.00 0.00 C ATOM 276 O TYR A 19 -4.935 -2.966 2.230 1.00 0.00 O ATOM 277 CB TYR A 19 -2.689 -0.816 3.494 1.00 0.00 C ATOM 278 CG TYR A 19 -1.547 -0.452 4.424 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.821 0.249 5.615 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.229 -0.865 4.138 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.788 0.523 6.531 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.806 -0.601 5.057 1.00 0.00 C ATOM 283 CZ TYR A 19 0.528 0.089 6.260 1.00 0.00 C ATOM 284 OH TYR A 19 1.523 0.325 7.159 1.00 0.00 O ATOM 0 H TYR A 19 -2.593 -3.506 2.566 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.570 -2.114 4.968 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.306 -0.911 2.478 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.416 -0.004 3.486 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.828 0.578 5.826 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.013 -1.383 3.215 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.002 1.065 7.440 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.813 -0.926 4.842 1.00 0.00 H new ATOM 0 HH TYR A 19 2.378 0.404 6.687 1.00 0.00 H new ATOM 294 N SER A 20 -5.776 -1.536 3.742 1.00 0.00 N ATOM 295 CA SER A 20 -7.168 -1.590 3.254 1.00 0.00 C ATOM 296 C SER A 20 -7.433 -0.747 1.998 1.00 0.00 C ATOM 297 O SER A 20 -8.485 -0.884 1.371 1.00 0.00 O ATOM 298 CB SER A 20 -8.126 -1.145 4.367 1.00 0.00 C ATOM 299 OG SER A 20 -7.903 -1.886 5.559 1.00 0.00 O ATOM 0 H SER A 20 -5.648 -0.899 4.528 1.00 0.00 H new ATOM 0 HA SER A 20 -7.341 -2.628 2.972 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.990 -0.082 4.565 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.157 -1.279 4.039 1.00 0.00 H new ATOM 0 HG SER A 20 -8.524 -1.583 6.254 1.00 0.00 H new ATOM 305 N ASP A 21 -6.509 0.147 1.637 1.00 0.00 N ATOM 306 CA ASP A 21 -6.637 1.117 0.544 1.00 0.00 C ATOM 307 C ASP A 21 -5.264 1.575 0.014 1.00 0.00 C ATOM 308 O ASP A 21 -4.232 1.400 0.668 1.00 0.00 O ATOM 309 CB ASP A 21 -7.461 2.325 1.023 1.00 0.00 C ATOM 310 CG ASP A 21 -6.738 3.125 2.112 1.00 0.00 C ATOM 311 OD1 ASP A 21 -5.944 4.026 1.761 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.952 2.858 3.318 1.00 0.00 O ATOM 0 H ASP A 21 -5.613 0.218 2.118 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.151 0.628 -0.284 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.672 2.977 0.176 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.421 1.979 1.406 1.00 0.00 H new ATOM 317 N VAL A 22 -5.255 2.181 -1.179 1.00 0.00 N ATOM 318 CA VAL A 22 -4.022 2.624 -1.859 1.00 0.00 C ATOM 319 C VAL A 22 -3.362 3.833 -1.196 1.00 0.00 C ATOM 320 O VAL A 22 -2.142 3.978 -1.262 1.00 0.00 O ATOM 321 CB VAL A 22 -4.302 2.896 -3.351 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.093 4.184 -3.619 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.017 2.909 -4.185 1.00 0.00 C ATOM 0 H VAL A 22 -6.105 2.381 -1.706 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.306 1.807 -1.770 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.930 2.061 -3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.247 4.300 -4.692 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.059 4.128 -3.118 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.535 5.039 -3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.263 3.104 -5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.352 3.690 -3.817 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.521 1.942 -4.104 1.00 0.00 H new ATOM 333 N LYS A 23 -4.128 4.707 -0.535 1.00 0.00 N ATOM 334 CA LYS A 23 -3.598 5.968 0.000 1.00 0.00 C ATOM 335 C LYS A 23 -2.768 5.729 1.262 1.00 0.00 C ATOM 336 O LYS A 23 -1.655 6.241 1.369 1.00 0.00 O ATOM 337 CB LYS A 23 -4.731 6.985 0.241 1.00 0.00 C ATOM 338 CG LYS A 23 -5.574 7.328 -1.001 1.00 0.00 C ATOM 339 CD LYS A 23 -4.764 7.995 -2.128 1.00 0.00 C ATOM 340 CE LYS A 23 -5.625 8.326 -3.356 1.00 0.00 C ATOM 341 NZ LYS A 23 -6.598 9.422 -3.098 1.00 0.00 N ATOM 0 H LYS A 23 -5.122 4.564 -0.356 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.929 6.397 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.393 6.593 1.013 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.296 7.905 0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.031 6.415 -1.384 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.387 7.992 -0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.308 8.910 -1.751 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.951 7.334 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.975 8.610 -4.184 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.165 7.432 -3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.152 9.604 -3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.238 9.144 -2.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.085 10.285 -2.828 1.00 0.00 H new ATOM 355 N ASN A 24 -3.248 4.880 2.171 1.00 0.00 N ATOM 356 CA ASN A 24 -2.484 4.427 3.337 1.00 0.00 C ATOM 357 C ASN A 24 -1.274 3.557 2.942 1.00 0.00 C ATOM 358 O ASN A 24 -0.228 3.648 3.583 1.00 0.00 O ATOM 359 CB ASN A 24 -3.425 3.714 4.322 1.00 0.00 C ATOM 360 CG ASN A 24 -4.274 4.708 5.100 1.00 0.00 C ATOM 361 OD1 ASN A 24 -3.769 5.531 5.853 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.576 4.686 4.950 1.00 0.00 N ATOM 0 H ASN A 24 -4.186 4.483 2.120 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.061 5.299 3.836 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.074 3.029 3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.839 3.113 5.017 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.159 5.351 5.458 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.006 4.004 4.325 1.00 0.00 H new ATOM 369 N LEU A 25 -1.364 2.795 1.842 1.00 0.00 N ATOM 370 CA LEU A 25 -0.213 2.098 1.257 1.00 0.00 C ATOM 371 C LEU A 25 0.855 3.082 0.735 1.00 0.00 C ATOM 372 O LEU A 25 2.037 2.913 1.027 1.00 0.00 O ATOM 373 CB LEU A 25 -0.717 1.141 0.161 1.00 0.00 C ATOM 374 CG LEU A 25 0.400 0.468 -0.655 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.316 -0.386 0.216 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.209 -0.424 -1.733 1.00 0.00 C ATOM 0 H LEU A 25 -2.236 2.646 1.335 1.00 0.00 H new ATOM 0 HA LEU A 25 0.286 1.514 2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.329 0.367 0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.364 1.695 -0.519 1.00 0.00 H new ATOM 0 HG LEU A 25 0.993 1.267 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.088 -0.840 -0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.783 0.240 0.976 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.732 -1.169 0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.588 -0.897 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.824 -1.192 -1.265 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.826 0.179 -2.399 1.00 0.00 H new ATOM 388 N ILE A 26 0.465 4.140 0.016 1.00 0.00 N ATOM 389 CA ILE A 26 1.403 5.177 -0.454 1.00 0.00 C ATOM 390 C ILE A 26 2.041 5.911 0.736 1.00 0.00 C ATOM 391 O ILE A 26 3.260 6.101 0.748 1.00 0.00 O ATOM 392 CB ILE A 26 0.711 6.125 -1.460 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.445 5.372 -2.785 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.571 7.373 -1.744 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.550 6.081 -3.715 1.00 0.00 C ATOM 0 H ILE A 26 -0.504 4.305 -0.258 1.00 0.00 H new ATOM 0 HA ILE A 26 2.221 4.702 -0.995 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.230 6.453 -1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.390 5.240 -3.313 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.066 4.376 -2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.054 8.017 -2.455 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.738 7.919 -0.815 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.530 7.067 -2.163 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.684 5.492 -4.622 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.509 6.189 -3.208 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.165 7.067 -3.976 1.00 0.00 H new ATOM 407 N LYS A 27 1.267 6.249 1.778 1.00 0.00 N ATOM 408 CA LYS A 27 1.794 6.834 3.027 1.00 0.00 C ATOM 409 C LYS A 27 2.806 5.909 3.714 1.00 0.00 C ATOM 410 O LYS A 27 3.871 6.379 4.107 1.00 0.00 O ATOM 411 CB LYS A 27 0.643 7.192 3.980 1.00 0.00 C ATOM 412 CG LYS A 27 -0.149 8.419 3.504 1.00 0.00 C ATOM 413 CD LYS A 27 -1.352 8.683 4.419 1.00 0.00 C ATOM 414 CE LYS A 27 -2.129 9.912 3.934 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.285 10.212 4.820 1.00 0.00 N ATOM 0 H LYS A 27 0.255 6.125 1.781 1.00 0.00 H new ATOM 0 HA LYS A 27 2.326 7.748 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.031 6.340 4.068 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.045 7.385 4.975 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.501 9.294 3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.492 8.261 2.482 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.007 7.812 4.431 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.012 8.840 5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.463 10.774 3.899 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.483 9.742 2.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.788 11.049 4.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.933 9.398 4.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.944 10.399 5.785 1.00 0.00 H new ATOM 429 N HIS A 28 2.535 4.602 3.788 1.00 0.00 N ATOM 430 CA HIS A 28 3.496 3.602 4.274 1.00 0.00 C ATOM 431 C HIS A 28 4.790 3.611 3.446 1.00 0.00 C ATOM 432 O HIS A 28 5.880 3.687 4.013 1.00 0.00 O ATOM 433 CB HIS A 28 2.849 2.207 4.277 1.00 0.00 C ATOM 434 CG HIS A 28 3.833 1.085 4.512 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.205 0.575 5.731 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.540 0.401 3.560 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.122 -0.381 5.532 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.382 -0.528 4.209 1.00 0.00 N ATOM 0 H HIS A 28 1.638 4.204 3.511 1.00 0.00 H new ATOM 0 HA HIS A 28 3.770 3.862 5.296 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.081 2.173 5.050 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.348 2.046 3.322 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.466 0.547 2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.590 -0.956 6.317 1.00 0.00 H new ATOM 0 HE2 HIS A 28 6.044 -1.172 3.776 1.00 0.00 H new ATOM 446 N ILE A 29 4.689 3.581 2.113 1.00 0.00 N ATOM 447 CA ILE A 29 5.854 3.580 1.215 1.00 0.00 C ATOM 448 C ILE A 29 6.698 4.847 1.408 1.00 0.00 C ATOM 449 O ILE A 29 7.914 4.744 1.569 1.00 0.00 O ATOM 450 CB ILE A 29 5.408 3.362 -0.251 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.866 1.925 -0.448 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.559 3.624 -1.239 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.046 1.752 -1.734 1.00 0.00 C ATOM 0 H ILE A 29 3.795 3.557 1.623 1.00 0.00 H new ATOM 0 HA ILE A 29 6.502 2.742 1.473 1.00 0.00 H new ATOM 0 HB ILE A 29 4.612 4.078 -0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.704 1.228 -0.464 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.246 1.658 0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.208 3.461 -2.258 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.902 4.653 -1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.383 2.943 -1.026 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.698 0.722 -1.808 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.188 2.424 -1.712 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.669 1.987 -2.597 1.00 0.00 H new ATOM 465 N ARG A 30 6.084 6.034 1.466 1.00 0.00 N ATOM 466 CA ARG A 30 6.803 7.310 1.651 1.00 0.00 C ATOM 467 C ARG A 30 7.392 7.495 3.054 1.00 0.00 C ATOM 468 O ARG A 30 8.439 8.126 3.182 1.00 0.00 O ATOM 469 CB ARG A 30 5.879 8.483 1.279 1.00 0.00 C ATOM 470 CG ARG A 30 5.544 8.493 -0.229 1.00 0.00 C ATOM 471 CD ARG A 30 5.479 9.900 -0.852 1.00 0.00 C ATOM 472 NE ARG A 30 6.699 10.708 -0.619 1.00 0.00 N ATOM 473 CZ ARG A 30 7.953 10.385 -0.888 1.00 0.00 C ATOM 474 NH1 ARG A 30 8.294 9.360 -1.611 1.00 0.00 N ATOM 475 NH2 ARG A 30 8.942 11.082 -0.416 1.00 0.00 N ATOM 0 H ARG A 30 5.073 6.142 1.386 1.00 0.00 H new ATOM 0 HA ARG A 30 7.662 7.287 0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.957 8.416 1.856 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.358 9.424 1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.294 7.907 -0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.586 7.996 -0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.315 9.806 -1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.619 10.430 -0.443 1.00 0.00 H new ATOM 0 HE ARG A 30 6.554 11.626 -0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.576 8.753 -2.006 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.280 9.163 -1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.758 11.894 0.173 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.903 10.817 -0.634 1.00 0.00 H new ATOM 489 N ASP A 31 6.771 6.933 4.090 1.00 0.00 N ATOM 490 CA ASP A 31 7.261 7.026 5.472 1.00 0.00 C ATOM 491 C ASP A 31 8.359 5.993 5.803 1.00 0.00 C ATOM 492 O ASP A 31 9.275 6.299 6.571 1.00 0.00 O ATOM 493 CB ASP A 31 6.070 6.903 6.433 1.00 0.00 C ATOM 494 CG ASP A 31 6.460 7.224 7.886 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.856 8.384 8.164 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.333 6.339 8.764 1.00 0.00 O ATOM 0 H ASP A 31 5.908 6.396 3.998 1.00 0.00 H new ATOM 0 HA ASP A 31 7.737 7.999 5.592 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.277 7.579 6.114 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.667 5.892 6.382 1.00 0.00 H new ATOM 501 N MET A 32 8.296 4.791 5.213 1.00 0.00 N ATOM 502 CA MET A 32 9.179 3.660 5.549 1.00 0.00 C ATOM 503 C MET A 32 10.280 3.368 4.516 1.00 0.00 C ATOM 504 O MET A 32 11.321 2.826 4.893 1.00 0.00 O ATOM 505 CB MET A 32 8.337 2.387 5.758 1.00 0.00 C ATOM 506 CG MET A 32 7.328 2.492 6.909 1.00 0.00 C ATOM 507 SD MET A 32 8.031 2.747 8.566 1.00 0.00 S ATOM 508 CE MET A 32 8.891 1.170 8.825 1.00 0.00 C ATOM 0 H MET A 32 7.622 4.572 4.479 1.00 0.00 H new ATOM 0 HA MET A 32 9.693 3.958 6.463 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.800 2.163 4.836 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.006 1.548 5.949 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.647 3.316 6.695 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.731 1.581 6.926 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.267 1.124 9.847 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.198 0.346 8.656 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.725 1.092 8.128 1.00 0.00 H new ATOM 518 N HIS A 33 10.075 3.700 3.234 1.00 0.00 N ATOM 519 CA HIS A 33 10.948 3.252 2.133 1.00 0.00 C ATOM 520 C HIS A 33 11.441 4.383 1.206 1.00 0.00 C ATOM 521 O HIS A 33 12.607 4.366 0.807 1.00 0.00 O ATOM 522 CB HIS A 33 10.212 2.156 1.339 1.00 0.00 C ATOM 523 CG HIS A 33 9.662 1.036 2.197 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.358 0.307 3.134 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.369 0.592 2.229 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.513 -0.550 3.726 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.269 -0.428 3.203 1.00 0.00 N ATOM 0 H HIS A 33 9.299 4.287 2.928 1.00 0.00 H new ATOM 0 HA HIS A 33 11.859 2.857 2.582 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.391 2.612 0.786 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.896 1.733 0.603 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.352 0.403 3.344 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.560 0.959 1.614 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.786 -1.241 4.510 1.00 0.00 H new