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 119:sc= 2.09 USER MOD Set 1.2: A 15 CYS SG : rot -39:sc= 1.26 USER MOD Set 1.3: A 17 LYS NZ :NH3+ -161:sc= 0.236 (180deg=0) USER MOD Set 1.4: A 19 TYR OH : rot -167:sc= 0.297 USER MOD Set 1.5: A 28 HIS : no HE2:sc= 0.287 K(o=4.5,f=-0.87) USER MOD Set 1.6: A 33 HIS : no HD1:sc= 0.358 K(o=4.5,f=-1.8) USER MOD Single : A 11 HIS : no HE2:sc= 0.848 K(o=0.85,f=-2.8!) 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= 0.577 K(o=0.58,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0.979 (180deg=0.954) USER MOD Single : A 32 MET CE :methyl 172:sc= 0 (180deg=-0.0557) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.936 -4.175 -1.130 1.00 0.00 N ATOM 127 CA HIS A 11 0.282 -4.573 -0.406 1.00 0.00 C ATOM 128 C HIS A 11 1.559 -3.832 -0.841 1.00 0.00 C ATOM 129 O HIS A 11 1.693 -3.398 -1.987 1.00 0.00 O ATOM 130 CB HIS A 11 0.467 -6.098 -0.467 1.00 0.00 C ATOM 131 CG HIS A 11 0.875 -6.625 -1.822 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.159 -6.682 -2.320 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.047 -7.141 -2.783 1.00 0.00 C ATOM 134 CE1 HIS A 11 2.108 -7.209 -3.552 1.00 0.00 C ATOM 135 NE2 HIS A 11 0.837 -7.511 -3.881 1.00 0.00 N ATOM 0 HA HIS A 11 0.126 -4.268 0.629 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.221 -6.389 0.264 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.466 -6.577 -0.171 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.003 -6.376 -1.835 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.025 -7.245 -2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.965 -7.369 -4.190 1.00 0.00 H new ATOM 143 N CYS A 12 2.514 -3.736 0.089 1.00 0.00 N ATOM 144 CA CYS A 12 3.870 -3.237 -0.125 1.00 0.00 C ATOM 145 C CYS A 12 4.688 -4.169 -1.042 1.00 0.00 C ATOM 146 O CYS A 12 4.443 -5.379 -1.118 1.00 0.00 O ATOM 147 CB CYS A 12 4.498 -3.037 1.260 1.00 0.00 C ATOM 148 SG CYS A 12 6.134 -2.246 1.151 1.00 0.00 S ATOM 0 H CYS A 12 2.352 -4.018 1.056 1.00 0.00 H new ATOM 0 HA CYS A 12 3.857 -2.285 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.838 -2.424 1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.593 -4.001 1.759 1.00 0.00 H new ATOM 0 HG CYS A 12 6.109 -1.109 1.780 1.00 0.00 H new ATOM 153 N ARG A 13 5.681 -3.589 -1.722 1.00 0.00 N ATOM 154 CA ARG A 13 6.661 -4.289 -2.577 1.00 0.00 C ATOM 155 C ARG A 13 8.056 -4.409 -1.947 1.00 0.00 C ATOM 156 O ARG A 13 8.904 -5.124 -2.481 1.00 0.00 O ATOM 157 CB ARG A 13 6.691 -3.642 -3.975 1.00 0.00 C ATOM 158 CG ARG A 13 7.263 -2.210 -3.983 1.00 0.00 C ATOM 159 CD ARG A 13 7.303 -1.602 -5.390 1.00 0.00 C ATOM 160 NE ARG A 13 5.949 -1.358 -5.933 1.00 0.00 N ATOM 161 CZ ARG A 13 5.656 -0.924 -7.148 1.00 0.00 C ATOM 162 NH1 ARG A 13 6.578 -0.649 -8.029 1.00 0.00 N ATOM 163 NH2 ARG A 13 4.416 -0.755 -7.505 1.00 0.00 N ATOM 0 H ARG A 13 5.836 -2.581 -1.695 1.00 0.00 H new ATOM 0 HA ARG A 13 6.326 -5.321 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.287 -4.266 -4.642 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.678 -3.622 -4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.658 -1.577 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.270 -2.222 -3.567 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.856 -0.663 -5.362 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.845 -2.272 -6.058 1.00 0.00 H new ATOM 0 HE ARG A 13 5.163 -1.543 -5.309 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.563 -0.767 -7.790 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.314 -0.316 -8.956 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.664 -0.957 -6.847 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.196 -0.420 -8.443 1.00 0.00 H new ATOM 177 N PHE A 14 8.290 -3.731 -0.819 1.00 0.00 N ATOM 178 CA PHE A 14 9.586 -3.674 -0.127 1.00 0.00 C ATOM 179 C PHE A 14 9.607 -4.479 1.188 1.00 0.00 C ATOM 180 O PHE A 14 10.654 -5.017 1.554 1.00 0.00 O ATOM 181 CB PHE A 14 9.949 -2.203 0.132 1.00 0.00 C ATOM 182 CG PHE A 14 9.919 -1.292 -1.083 1.00 0.00 C ATOM 183 CD1 PHE A 14 11.001 -1.278 -1.983 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.816 -0.441 -1.307 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.981 -0.422 -3.100 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.802 0.423 -2.418 1.00 0.00 C ATOM 187 CZ PHE A 14 9.884 0.429 -3.317 1.00 0.00 C ATOM 0 H PHE A 14 7.564 -3.191 -0.347 1.00 0.00 H new ATOM 0 HA PHE A 14 10.329 -4.140 -0.775 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.262 -1.805 0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.948 -2.166 0.566 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.849 -1.926 -1.816 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.980 -0.453 -0.624 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.810 -0.419 -3.792 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.961 1.081 -2.580 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.872 1.087 -4.173 1.00 0.00 H new ATOM 197 N CYS A 15 8.460 -4.583 1.880 1.00 0.00 N ATOM 198 CA CYS A 15 8.290 -5.329 3.141 1.00 0.00 C ATOM 199 C CYS A 15 7.004 -6.196 3.212 1.00 0.00 C ATOM 200 O CYS A 15 6.767 -6.888 4.207 1.00 0.00 O ATOM 201 CB CYS A 15 8.435 -4.356 4.323 1.00 0.00 C ATOM 202 SG CYS A 15 7.026 -3.232 4.450 1.00 0.00 S ATOM 0 H CYS A 15 7.598 -4.136 1.568 1.00 0.00 H new ATOM 0 HA CYS A 15 9.084 -6.074 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.532 -4.922 5.249 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.351 -3.777 4.206 1.00 0.00 H new ATOM 0 HG CYS A 15 6.656 -2.864 3.259 1.00 0.00 H new ATOM 207 N LYS A 16 6.201 -6.200 2.134 1.00 0.00 N ATOM 208 CA LYS A 16 5.016 -7.054 1.906 1.00 0.00 C ATOM 209 C LYS A 16 3.869 -6.941 2.931 1.00 0.00 C ATOM 210 O LYS A 16 2.988 -7.807 2.956 1.00 0.00 O ATOM 211 CB LYS A 16 5.450 -8.506 1.608 1.00 0.00 C ATOM 212 CG LYS A 16 6.403 -8.605 0.403 1.00 0.00 C ATOM 213 CD LYS A 16 6.764 -10.066 0.109 1.00 0.00 C ATOM 214 CE LYS A 16 7.714 -10.144 -1.093 1.00 0.00 C ATOM 215 NZ LYS A 16 8.093 -11.550 -1.399 1.00 0.00 N ATOM 0 H LYS A 16 6.370 -5.570 1.350 1.00 0.00 H new ATOM 0 HA LYS A 16 4.535 -6.644 1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.939 -8.923 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.565 -9.114 1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.934 -8.159 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.310 -8.035 0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.234 -10.515 0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.859 -10.638 -0.095 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.237 -9.697 -1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.612 -9.561 -0.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.736 -11.566 -2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.570 -11.968 -0.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.238 -12.100 -1.620 1.00 0.00 H new ATOM 229 N LYS A 17 3.818 -5.872 3.740 1.00 0.00 N ATOM 230 CA LYS A 17 2.648 -5.543 4.583 1.00 0.00 C ATOM 231 C LYS A 17 1.410 -5.233 3.731 1.00 0.00 C ATOM 232 O LYS A 17 1.533 -4.827 2.575 1.00 0.00 O ATOM 233 CB LYS A 17 2.932 -4.347 5.499 1.00 0.00 C ATOM 234 CG LYS A 17 3.975 -4.640 6.590 1.00 0.00 C ATOM 235 CD LYS A 17 4.177 -3.435 7.525 1.00 0.00 C ATOM 236 CE LYS A 17 2.955 -3.197 8.427 1.00 0.00 C ATOM 237 NZ LYS A 17 3.047 -1.903 9.152 1.00 0.00 N ATOM 0 H LYS A 17 4.586 -5.207 3.832 1.00 0.00 H new ATOM 0 HA LYS A 17 2.452 -6.424 5.195 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.278 -3.510 4.893 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.002 -4.034 5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.658 -5.504 7.174 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.925 -4.902 6.124 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.059 -3.600 8.144 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.368 -2.542 6.930 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.049 -3.211 7.822 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.870 -4.011 9.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.402 -1.915 9.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.022 -1.760 9.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.782 -1.127 8.512 1.00 0.00 H new ATOM 251 N LYS A 18 0.223 -5.385 4.323 1.00 0.00 N ATOM 252 CA LYS A 18 -1.091 -5.186 3.688 1.00 0.00 C ATOM 253 C LYS A 18 -1.823 -3.958 4.246 1.00 0.00 C ATOM 254 O LYS A 18 -1.761 -3.696 5.449 1.00 0.00 O ATOM 255 CB LYS A 18 -1.936 -6.452 3.883 1.00 0.00 C ATOM 256 CG LYS A 18 -1.381 -7.662 3.112 1.00 0.00 C ATOM 257 CD LYS A 18 -2.268 -8.899 3.330 1.00 0.00 C ATOM 258 CE LYS A 18 -1.669 -10.175 2.718 1.00 0.00 C ATOM 259 NZ LYS A 18 -1.658 -10.150 1.231 1.00 0.00 N ATOM 0 H LYS A 18 0.143 -5.662 5.301 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.935 -5.002 2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.982 -6.693 4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.957 -6.256 3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.329 -7.429 2.049 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.364 -7.875 3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.418 -9.050 4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.250 -8.718 2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.650 -10.303 3.082 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.240 -11.039 3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.244 -11.034 0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.632 -10.055 0.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.090 -9.343 0.902 1.00 0.00 H new ATOM 273 N TYR A 19 -2.557 -3.252 3.382 1.00 0.00 N ATOM 274 CA TYR A 19 -3.350 -2.059 3.709 1.00 0.00 C ATOM 275 C TYR A 19 -4.705 -2.064 2.986 1.00 0.00 C ATOM 276 O TYR A 19 -4.808 -2.452 1.821 1.00 0.00 O ATOM 277 CB TYR A 19 -2.551 -0.788 3.375 1.00 0.00 C ATOM 278 CG TYR A 19 -1.274 -0.651 4.185 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.337 -0.185 5.514 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.042 -1.060 3.639 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.171 -0.153 6.304 1.00 0.00 C ATOM 282 CE2 TYR A 19 1.127 -1.021 4.424 1.00 0.00 C ATOM 283 CZ TYR A 19 1.060 -0.580 5.765 1.00 0.00 C ATOM 284 OH TYR A 19 2.176 -0.570 6.541 1.00 0.00 O ATOM 0 H TYR A 19 -2.619 -3.504 2.396 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.558 -2.072 4.779 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.301 -0.793 2.314 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.180 0.085 3.551 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.278 0.147 5.926 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.007 -1.404 2.616 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.220 0.199 7.324 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.073 -1.328 4.002 1.00 0.00 H new ATOM 0 HH TYR A 19 2.968 -0.692 5.977 1.00 0.00 H new ATOM 294 N SER A 20 -5.755 -1.612 3.676 1.00 0.00 N ATOM 295 CA SER A 20 -7.152 -1.664 3.204 1.00 0.00 C ATOM 296 C SER A 20 -7.456 -0.749 2.004 1.00 0.00 C ATOM 297 O SER A 20 -8.484 -0.918 1.348 1.00 0.00 O ATOM 298 CB SER A 20 -8.090 -1.304 4.362 1.00 0.00 C ATOM 299 OG SER A 20 -7.825 -2.122 5.498 1.00 0.00 O ATOM 0 H SER A 20 -5.662 -1.189 4.600 1.00 0.00 H new ATOM 0 HA SER A 20 -7.314 -2.684 2.855 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.963 -0.254 4.626 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.127 -1.431 4.050 1.00 0.00 H new ATOM 0 HG SER A 20 -8.432 -1.876 6.227 1.00 0.00 H new ATOM 305 N ASP A 21 -6.572 0.205 1.703 1.00 0.00 N ATOM 306 CA ASP A 21 -6.659 1.130 0.568 1.00 0.00 C ATOM 307 C ASP A 21 -5.267 1.568 0.073 1.00 0.00 C ATOM 308 O ASP A 21 -4.257 1.428 0.771 1.00 0.00 O ATOM 309 CB ASP A 21 -7.524 2.347 0.941 1.00 0.00 C ATOM 310 CG ASP A 21 -6.973 3.128 2.143 1.00 0.00 C ATOM 311 OD1 ASP A 21 -5.970 3.862 1.980 1.00 0.00 O ATOM 312 OD2 ASP A 21 -7.544 3.023 3.252 1.00 0.00 O ATOM 0 H ASP A 21 -5.738 0.362 2.269 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.135 0.602 -0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.593 3.014 0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.536 2.011 1.166 1.00 0.00 H new ATOM 317 N VAL A 22 -5.218 2.114 -1.147 1.00 0.00 N ATOM 318 CA VAL A 22 -3.969 2.553 -1.800 1.00 0.00 C ATOM 319 C VAL A 22 -3.325 3.759 -1.115 1.00 0.00 C ATOM 320 O VAL A 22 -2.104 3.907 -1.152 1.00 0.00 O ATOM 321 CB VAL A 22 -4.225 2.842 -3.293 1.00 0.00 C ATOM 322 CG1 VAL A 22 -4.991 4.146 -3.560 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.927 2.836 -4.107 1.00 0.00 C ATOM 0 H VAL A 22 -6.049 2.267 -1.718 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.256 1.734 -1.706 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.865 2.023 -3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.129 4.274 -4.634 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.965 4.103 -3.072 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.424 4.989 -3.164 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.153 3.044 -5.153 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.253 3.601 -3.722 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.451 1.859 -4.026 1.00 0.00 H new ATOM 333 N LYS A 23 -4.114 4.621 -0.466 1.00 0.00 N ATOM 334 CA LYS A 23 -3.612 5.881 0.096 1.00 0.00 C ATOM 335 C LYS A 23 -2.785 5.636 1.359 1.00 0.00 C ATOM 336 O LYS A 23 -1.706 6.210 1.511 1.00 0.00 O ATOM 337 CB LYS A 23 -4.774 6.859 0.344 1.00 0.00 C ATOM 338 CG LYS A 23 -5.469 7.267 -0.967 1.00 0.00 C ATOM 339 CD LYS A 23 -6.617 8.249 -0.701 1.00 0.00 C ATOM 340 CE LYS A 23 -7.276 8.660 -2.023 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.396 9.613 -1.803 1.00 0.00 N ATOM 0 H LYS A 23 -5.111 4.468 -0.316 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.943 6.342 -0.631 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.501 6.397 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.398 7.749 0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.744 7.724 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.854 6.380 -1.469 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.356 7.788 -0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.239 9.131 -0.184 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.531 9.117 -2.675 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.648 7.773 -2.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.818 9.869 -2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.118 9.167 -1.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.036 10.470 -1.336 1.00 0.00 H new ATOM 355 N ASN A 24 -3.229 4.713 2.216 1.00 0.00 N ATOM 356 CA ASN A 24 -2.462 4.238 3.371 1.00 0.00 C ATOM 357 C ASN A 24 -1.203 3.459 2.949 1.00 0.00 C ATOM 358 O ASN A 24 -0.159 3.609 3.584 1.00 0.00 O ATOM 359 CB ASN A 24 -3.375 3.407 4.288 1.00 0.00 C ATOM 360 CG ASN A 24 -4.261 4.296 5.145 1.00 0.00 C ATOM 361 OD1 ASN A 24 -3.915 4.664 6.260 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.408 4.700 4.655 1.00 0.00 N ATOM 0 H ASN A 24 -4.143 4.269 2.126 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.104 5.103 3.929 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.997 2.747 3.683 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.766 2.771 4.930 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.007 5.318 5.202 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.701 4.396 3.726 1.00 0.00 H new ATOM 369 N LEU A 25 -1.255 2.703 1.842 1.00 0.00 N ATOM 370 CA LEU A 25 -0.070 2.070 1.254 1.00 0.00 C ATOM 371 C LEU A 25 0.950 3.112 0.753 1.00 0.00 C ATOM 372 O LEU A 25 2.131 3.013 1.078 1.00 0.00 O ATOM 373 CB LEU A 25 -0.509 1.096 0.144 1.00 0.00 C ATOM 374 CG LEU A 25 0.651 0.510 -0.679 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.634 -0.290 0.173 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.105 -0.414 -1.761 1.00 0.00 C ATOM 0 H LEU A 25 -2.118 2.515 1.332 1.00 0.00 H new ATOM 0 HA LEU A 25 0.447 1.500 2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.069 0.277 0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.191 1.615 -0.530 1.00 0.00 H new ATOM 0 HG LEU A 25 1.181 1.358 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.431 -0.679 -0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.062 0.357 0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.111 -1.119 0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.932 -0.825 -2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.453 -1.227 -1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.555 0.149 -2.421 1.00 0.00 H new ATOM 388 N ILE A 26 0.516 4.139 0.016 1.00 0.00 N ATOM 389 CA ILE A 26 1.401 5.218 -0.460 1.00 0.00 C ATOM 390 C ILE A 26 2.017 5.979 0.724 1.00 0.00 C ATOM 391 O ILE A 26 3.220 6.244 0.720 1.00 0.00 O ATOM 392 CB ILE A 26 0.645 6.141 -1.448 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.399 5.386 -2.777 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.429 7.438 -1.725 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.621 6.065 -3.701 1.00 0.00 C ATOM 0 H ILE A 26 -0.457 4.250 -0.270 1.00 0.00 H new ATOM 0 HA ILE A 26 2.234 4.783 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.307 6.415 -0.993 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.346 5.288 -3.308 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.054 4.377 -2.551 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.868 8.060 -2.422 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.576 7.981 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.399 7.192 -2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.738 5.475 -4.610 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.581 6.139 -3.191 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.270 7.064 -3.959 1.00 0.00 H new ATOM 407 N LYS A 27 1.237 6.264 1.777 1.00 0.00 N ATOM 408 CA LYS A 27 1.737 6.888 3.010 1.00 0.00 C ATOM 409 C LYS A 27 2.781 6.010 3.713 1.00 0.00 C ATOM 410 O LYS A 27 3.845 6.511 4.068 1.00 0.00 O ATOM 411 CB LYS A 27 0.541 7.232 3.915 1.00 0.00 C ATOM 412 CG LYS A 27 0.902 8.033 5.176 1.00 0.00 C ATOM 413 CD LYS A 27 1.535 9.403 4.867 1.00 0.00 C ATOM 414 CE LYS A 27 1.641 10.289 6.116 1.00 0.00 C ATOM 415 NZ LYS A 27 2.669 9.804 7.069 1.00 0.00 N ATOM 0 H LYS A 27 0.236 6.067 1.797 1.00 0.00 H new ATOM 0 HA LYS A 27 2.259 7.812 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.185 7.801 3.335 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.052 6.306 4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.002 8.183 5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.594 7.449 5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.528 9.255 4.444 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.939 9.914 4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.881 11.309 5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.673 10.324 6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.633 10.373 7.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.485 8.807 7.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.611 9.891 6.637 1.00 0.00 H new ATOM 429 N HIS A 28 2.539 4.701 3.825 1.00 0.00 N ATOM 430 CA HIS A 28 3.519 3.730 4.329 1.00 0.00 C ATOM 431 C HIS A 28 4.821 3.737 3.509 1.00 0.00 C ATOM 432 O HIS A 28 5.910 3.797 4.084 1.00 0.00 O ATOM 433 CB HIS A 28 2.896 2.323 4.346 1.00 0.00 C ATOM 434 CG HIS A 28 3.928 1.230 4.460 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.655 0.927 5.586 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.415 0.453 3.442 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.548 -0.019 5.271 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.447 -0.354 3.961 1.00 0.00 N ATOM 0 H HIS A 28 1.647 4.279 3.566 1.00 0.00 H new ATOM 0 HA HIS A 28 3.784 4.022 5.345 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.200 2.248 5.182 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.316 2.176 3.435 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.535 1.351 6.506 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.068 0.458 2.419 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.252 -0.455 5.964 1.00 0.00 H new ATOM 446 N ILE A 29 4.727 3.712 2.174 1.00 0.00 N ATOM 447 CA ILE A 29 5.898 3.737 1.285 1.00 0.00 C ATOM 448 C ILE A 29 6.700 5.026 1.504 1.00 0.00 C ATOM 449 O ILE A 29 7.909 4.953 1.716 1.00 0.00 O ATOM 450 CB ILE A 29 5.477 3.527 -0.190 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.937 2.093 -0.413 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.664 3.766 -1.141 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.151 1.934 -1.722 1.00 0.00 C ATOM 0 H ILE A 29 3.837 3.674 1.678 1.00 0.00 H new ATOM 0 HA ILE A 29 6.557 2.905 1.533 1.00 0.00 H new ATOM 0 HB ILE A 29 4.689 4.248 -0.407 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.773 1.394 -0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.294 1.821 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.342 3.612 -2.171 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.025 4.788 -1.023 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.467 3.068 -0.904 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.802 0.906 -1.814 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.295 2.609 -1.717 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.797 2.175 -2.566 1.00 0.00 H new ATOM 465 N ARG A 30 6.048 6.194 1.538 1.00 0.00 N ATOM 466 CA ARG A 30 6.697 7.498 1.784 1.00 0.00 C ATOM 467 C ARG A 30 7.297 7.623 3.192 1.00 0.00 C ATOM 468 O ARG A 30 8.305 8.308 3.361 1.00 0.00 O ATOM 469 CB ARG A 30 5.683 8.623 1.524 1.00 0.00 C ATOM 470 CG ARG A 30 5.356 8.770 0.028 1.00 0.00 C ATOM 471 CD ARG A 30 4.216 9.765 -0.217 1.00 0.00 C ATOM 472 NE ARG A 30 4.591 11.147 0.146 1.00 0.00 N ATOM 473 CZ ARG A 30 3.794 12.202 0.168 1.00 0.00 C ATOM 474 NH1 ARG A 30 2.532 12.128 -0.152 1.00 0.00 N ATOM 475 NH2 ARG A 30 4.256 13.369 0.516 1.00 0.00 N ATOM 0 H ARG A 30 5.041 6.267 1.394 1.00 0.00 H new ATOM 0 HA ARG A 30 7.537 7.580 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.766 8.420 2.077 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.081 9.565 1.902 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.246 9.101 -0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.082 7.797 -0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.928 9.733 -1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.343 9.464 0.362 1.00 0.00 H new ATOM 0 HE ARG A 30 5.565 11.304 0.406 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.128 11.234 -0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.949 12.964 -0.123 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.237 13.473 0.773 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.636 14.179 0.531 1.00 0.00 H new ATOM 489 N ASP A 31 6.722 6.951 4.190 1.00 0.00 N ATOM 490 CA ASP A 31 7.215 6.957 5.574 1.00 0.00 C ATOM 491 C ASP A 31 8.414 6.017 5.801 1.00 0.00 C ATOM 492 O ASP A 31 9.339 6.380 6.532 1.00 0.00 O ATOM 493 CB ASP A 31 6.085 6.566 6.544 1.00 0.00 C ATOM 494 CG ASP A 31 4.998 7.635 6.747 1.00 0.00 C ATOM 495 OD1 ASP A 31 5.194 8.826 6.402 1.00 0.00 O ATOM 496 OD2 ASP A 31 3.939 7.302 7.330 1.00 0.00 O ATOM 0 H ASP A 31 5.888 6.378 4.061 1.00 0.00 H new ATOM 0 HA ASP A 31 7.556 7.974 5.767 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.612 5.655 6.178 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.525 6.329 7.513 1.00 0.00 H new ATOM 501 N MET A 32 8.409 4.818 5.201 1.00 0.00 N ATOM 502 CA MET A 32 9.361 3.739 5.525 1.00 0.00 C ATOM 503 C MET A 32 10.375 3.381 4.424 1.00 0.00 C ATOM 504 O MET A 32 11.394 2.760 4.738 1.00 0.00 O ATOM 505 CB MET A 32 8.589 2.484 5.971 1.00 0.00 C ATOM 506 CG MET A 32 7.690 2.763 7.187 1.00 0.00 C ATOM 507 SD MET A 32 7.080 1.304 8.082 1.00 0.00 S ATOM 508 CE MET A 32 8.603 0.742 8.894 1.00 0.00 C ATOM 0 H MET A 32 7.741 4.565 4.472 1.00 0.00 H new ATOM 0 HA MET A 32 9.973 4.136 6.335 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.978 2.121 5.144 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.296 1.692 6.217 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.244 3.388 7.887 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.831 3.344 6.852 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.368 -0.060 9.593 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.302 0.375 8.142 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.055 1.573 9.435 1.00 0.00 H new ATOM 518 N HIS A 33 10.131 3.745 3.160 1.00 0.00 N ATOM 519 CA HIS A 33 10.945 3.299 2.012 1.00 0.00 C ATOM 520 C HIS A 33 11.408 4.451 1.098 1.00 0.00 C ATOM 521 O HIS A 33 12.566 4.469 0.676 1.00 0.00 O ATOM 522 CB HIS A 33 10.151 2.244 1.219 1.00 0.00 C ATOM 523 CG HIS A 33 9.627 1.093 2.050 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.328 0.359 2.980 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.354 0.594 2.032 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.506 -0.554 3.516 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.274 -0.466 2.961 1.00 0.00 N ATOM 0 H HIS A 33 9.361 4.360 2.898 1.00 0.00 H new ATOM 0 HA HIS A 33 11.863 2.863 2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.309 2.734 0.730 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.789 1.845 0.431 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.545 0.951 1.411 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.787 -1.261 4.283 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.460 -1.044 3.170 1.00 0.00 H new