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 -167:sc= 2.63 USER MOD Set 1.2: A 15 CYS SG : rot -105:sc= 2.6 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 137:sc= 1.33 (180deg=-0.303) USER MOD Set 1.4: A 19 TYR OH : rot -145:sc= 1.01 USER MOD Set 1.5: A 28 HIS : no HD1:sc= 0.873 K(o=9,f=1.3) USER MOD Set 1.6: A 33 HIS : no HE2:sc= 0.527 K(o=9,f=0.079!) USER MOD Single : A 11 HIS : no HE2:sc= 0.753 K(o=0.75,f=-2.7!) 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+ -179:sc= 1.27 (180deg=1.25) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.54) 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=-0.0673) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.919 -4.233 -0.960 1.00 0.00 N ATOM 127 CA HIS A 11 0.222 -4.640 -0.137 1.00 0.00 C ATOM 128 C HIS A 11 1.528 -3.970 -0.590 1.00 0.00 C ATOM 129 O HIS A 11 1.695 -3.604 -1.758 1.00 0.00 O ATOM 130 CB HIS A 11 0.347 -6.171 -0.095 1.00 0.00 C ATOM 131 CG HIS A 11 0.763 -6.811 -1.398 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.035 -6.840 -1.928 1.00 0.00 N ATOM 133 CD2 HIS A 11 -0.046 -7.501 -2.259 1.00 0.00 C ATOM 134 CE1 HIS A 11 1.991 -7.520 -3.086 1.00 0.00 C ATOM 135 NE2 HIS A 11 0.740 -7.950 -3.332 1.00 0.00 N ATOM 0 HA HIS A 11 0.035 -4.294 0.880 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.072 -6.441 0.673 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.612 -6.591 0.210 1.00 0.00 H new ATOM 0 HD1 HIS A 11 2.866 -6.418 -1.513 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.105 -7.671 -2.135 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.841 -7.697 -3.729 1.00 0.00 H new ATOM 143 N CYS A 12 2.461 -3.829 0.351 1.00 0.00 N ATOM 144 CA CYS A 12 3.804 -3.310 0.129 1.00 0.00 C ATOM 145 C CYS A 12 4.588 -4.172 -0.878 1.00 0.00 C ATOM 146 O CYS A 12 4.396 -5.390 -0.980 1.00 0.00 O ATOM 147 CB CYS A 12 4.474 -3.211 1.502 1.00 0.00 C ATOM 148 SG CYS A 12 6.083 -2.382 1.377 1.00 0.00 S ATOM 0 H CYS A 12 2.293 -4.084 1.324 1.00 0.00 H new ATOM 0 HA CYS A 12 3.775 -2.322 -0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.829 -2.661 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.606 -4.209 1.920 1.00 0.00 H new ATOM 0 HG CYS A 12 6.744 -2.548 2.484 1.00 0.00 H new ATOM 153 N ARG A 13 5.495 -3.516 -1.607 1.00 0.00 N ATOM 154 CA ARG A 13 6.438 -4.117 -2.569 1.00 0.00 C ATOM 155 C ARG A 13 7.896 -4.092 -2.086 1.00 0.00 C ATOM 156 O ARG A 13 8.796 -4.503 -2.821 1.00 0.00 O ATOM 157 CB ARG A 13 6.217 -3.512 -3.967 1.00 0.00 C ATOM 158 CG ARG A 13 6.481 -1.999 -4.064 1.00 0.00 C ATOM 159 CD ARG A 13 6.067 -1.482 -5.446 1.00 0.00 C ATOM 160 NE ARG A 13 6.158 -0.011 -5.532 1.00 0.00 N ATOM 161 CZ ARG A 13 5.476 0.773 -6.351 1.00 0.00 C ATOM 162 NH1 ARG A 13 4.640 0.314 -7.237 1.00 0.00 N ATOM 163 NH2 ARG A 13 5.607 2.066 -6.313 1.00 0.00 N ATOM 0 H ARG A 13 5.601 -2.504 -1.543 1.00 0.00 H new ATOM 0 HA ARG A 13 6.221 -5.182 -2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.865 -4.026 -4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.190 -3.708 -4.274 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.924 -1.474 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.538 -1.794 -3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.705 -1.931 -6.208 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.045 -1.796 -5.660 1.00 0.00 H new ATOM 0 HE ARG A 13 6.812 0.447 -4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.488 -0.691 -7.322 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.137 0.959 -7.846 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.245 2.494 -5.643 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.072 2.652 -6.954 1.00 0.00 H new ATOM 177 N PHE A 14 8.120 -3.651 -0.843 1.00 0.00 N ATOM 178 CA PHE A 14 9.433 -3.575 -0.189 1.00 0.00 C ATOM 179 C PHE A 14 9.508 -4.416 1.104 1.00 0.00 C ATOM 180 O PHE A 14 10.574 -4.956 1.411 1.00 0.00 O ATOM 181 CB PHE A 14 9.754 -2.103 0.105 1.00 0.00 C ATOM 182 CG PHE A 14 9.627 -1.152 -1.073 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.686 -1.014 -1.990 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.454 -0.389 -1.244 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.577 -0.113 -3.065 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.348 0.518 -2.313 1.00 0.00 C ATOM 187 CZ PHE A 14 9.411 0.658 -3.224 1.00 0.00 C ATOM 0 H PHE A 14 7.364 -3.325 -0.242 1.00 0.00 H new ATOM 0 HA PHE A 14 10.174 -3.997 -0.868 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.092 -1.758 0.900 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.772 -2.042 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.584 -1.601 -1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.633 -0.502 -0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.390 -0.013 -3.769 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.451 1.107 -2.435 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.332 1.356 -4.044 1.00 0.00 H new ATOM 197 N CYS A 15 8.392 -4.552 1.840 1.00 0.00 N ATOM 198 CA CYS A 15 8.283 -5.338 3.082 1.00 0.00 C ATOM 199 C CYS A 15 7.003 -6.211 3.197 1.00 0.00 C ATOM 200 O CYS A 15 6.745 -6.812 4.244 1.00 0.00 O ATOM 201 CB CYS A 15 8.541 -4.417 4.289 1.00 0.00 C ATOM 202 SG CYS A 15 7.148 -3.303 4.645 1.00 0.00 S ATOM 0 H CYS A 15 7.513 -4.104 1.579 1.00 0.00 H new ATOM 0 HA CYS A 15 9.062 -6.100 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.744 -5.028 5.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.435 -3.823 4.101 1.00 0.00 H new ATOM 0 HG CYS A 15 7.446 -2.098 4.259 1.00 0.00 H new ATOM 207 N LYS A 16 6.229 -6.316 2.103 1.00 0.00 N ATOM 208 CA LYS A 16 5.086 -7.234 1.876 1.00 0.00 C ATOM 209 C LYS A 16 3.883 -7.147 2.840 1.00 0.00 C ATOM 210 O LYS A 16 2.992 -7.997 2.775 1.00 0.00 O ATOM 211 CB LYS A 16 5.600 -8.676 1.676 1.00 0.00 C ATOM 212 CG LYS A 16 6.622 -8.785 0.528 1.00 0.00 C ATOM 213 CD LYS A 16 7.013 -10.234 0.206 1.00 0.00 C ATOM 214 CE LYS A 16 7.745 -10.914 1.371 1.00 0.00 C ATOM 215 NZ LYS A 16 8.169 -12.294 1.021 1.00 0.00 N ATOM 0 H LYS A 16 6.393 -5.720 1.291 1.00 0.00 H new ATOM 0 HA LYS A 16 4.627 -6.867 0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.059 -9.026 2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.756 -9.334 1.470 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.206 -8.320 -0.366 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.518 -8.223 0.792 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.117 -10.804 -0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.651 -10.248 -0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.619 -10.323 1.646 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.092 -10.944 2.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.660 -12.722 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.333 -12.864 0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.812 -12.263 0.204 1.00 0.00 H new ATOM 229 N LYS A 17 3.801 -6.125 3.700 1.00 0.00 N ATOM 230 CA LYS A 17 2.662 -5.891 4.612 1.00 0.00 C ATOM 231 C LYS A 17 1.402 -5.442 3.868 1.00 0.00 C ATOM 232 O LYS A 17 1.487 -4.752 2.852 1.00 0.00 O ATOM 233 CB LYS A 17 3.026 -4.849 5.680 1.00 0.00 C ATOM 234 CG LYS A 17 4.184 -5.314 6.576 1.00 0.00 C ATOM 235 CD LYS A 17 4.687 -4.175 7.474 1.00 0.00 C ATOM 236 CE LYS A 17 5.968 -4.548 8.233 1.00 0.00 C ATOM 237 NZ LYS A 17 7.092 -4.863 7.309 1.00 0.00 N ATOM 0 H LYS A 17 4.535 -5.422 3.787 1.00 0.00 H new ATOM 0 HA LYS A 17 2.445 -6.846 5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.299 -3.913 5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.151 -4.644 6.297 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.855 -6.149 7.194 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.002 -5.679 5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.874 -3.291 6.864 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.909 -3.910 8.189 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.256 -3.724 8.886 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.773 -5.408 8.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.965 -4.420 7.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.222 -5.894 7.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.875 -4.495 6.361 1.00 0.00 H new ATOM 251 N LYS A 18 0.231 -5.799 4.395 1.00 0.00 N ATOM 252 CA LYS A 18 -1.095 -5.480 3.837 1.00 0.00 C ATOM 253 C LYS A 18 -1.669 -4.168 4.390 1.00 0.00 C ATOM 254 O LYS A 18 -1.456 -3.839 5.559 1.00 0.00 O ATOM 255 CB LYS A 18 -2.046 -6.649 4.126 1.00 0.00 C ATOM 256 CG LYS A 18 -1.696 -7.901 3.305 1.00 0.00 C ATOM 257 CD LYS A 18 -2.676 -9.044 3.601 1.00 0.00 C ATOM 258 CE LYS A 18 -2.311 -10.282 2.774 1.00 0.00 C ATOM 259 NZ LYS A 18 -3.237 -11.413 3.042 1.00 0.00 N ATOM 0 H LYS A 18 0.171 -6.340 5.257 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.986 -5.337 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.008 -6.891 5.188 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.069 -6.346 3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.721 -7.662 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.680 -8.220 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.652 -9.287 4.663 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.694 -8.730 3.369 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.338 -10.032 1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.290 -10.585 3.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.960 -12.233 2.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.192 -11.667 4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.208 -11.132 2.799 1.00 0.00 H new ATOM 273 N TYR A 19 -2.443 -3.465 3.564 1.00 0.00 N ATOM 274 CA TYR A 19 -3.182 -2.240 3.900 1.00 0.00 C ATOM 275 C TYR A 19 -4.620 -2.276 3.355 1.00 0.00 C ATOM 276 O TYR A 19 -4.911 -2.946 2.362 1.00 0.00 O ATOM 277 CB TYR A 19 -2.412 -1.009 3.386 1.00 0.00 C ATOM 278 CG TYR A 19 -1.318 -0.559 4.336 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.629 0.348 5.369 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.016 -1.090 4.236 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.652 0.709 6.315 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.962 -0.738 5.186 1.00 0.00 C ATOM 283 CZ TYR A 19 0.645 0.155 6.234 1.00 0.00 C ATOM 284 OH TYR A 19 1.584 0.477 7.168 1.00 0.00 O ATOM 0 H TYR A 19 -2.581 -3.745 2.593 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.262 -2.172 4.985 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.972 -1.241 2.416 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.112 -0.188 3.230 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.622 0.768 5.435 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.231 -1.766 3.431 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.893 1.408 7.102 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.957 -1.152 5.113 1.00 0.00 H new ATOM 0 HH TYR A 19 2.466 0.524 6.743 1.00 0.00 H new ATOM 294 N SER A 20 -5.529 -1.539 3.999 1.00 0.00 N ATOM 295 CA SER A 20 -6.960 -1.496 3.636 1.00 0.00 C ATOM 296 C SER A 20 -7.288 -0.523 2.490 1.00 0.00 C ATOM 297 O SER A 20 -8.403 -0.536 1.969 1.00 0.00 O ATOM 298 CB SER A 20 -7.800 -1.127 4.868 1.00 0.00 C ATOM 299 OG SER A 20 -7.531 -2.013 5.947 1.00 0.00 O ATOM 0 H SER A 20 -5.296 -0.947 4.796 1.00 0.00 H new ATOM 0 HA SER A 20 -7.207 -2.495 3.277 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.581 -0.103 5.169 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.860 -1.165 4.616 1.00 0.00 H new ATOM 0 HG SER A 20 -8.075 -1.759 6.722 1.00 0.00 H new ATOM 305 N ASP A 21 -6.341 0.341 2.105 1.00 0.00 N ATOM 306 CA ASP A 21 -6.532 1.435 1.144 1.00 0.00 C ATOM 307 C ASP A 21 -5.223 1.796 0.413 1.00 0.00 C ATOM 308 O ASP A 21 -4.139 1.755 1.001 1.00 0.00 O ATOM 309 CB ASP A 21 -7.093 2.646 1.908 1.00 0.00 C ATOM 310 CG ASP A 21 -7.177 3.886 1.019 1.00 0.00 C ATOM 311 OD1 ASP A 21 -8.127 3.996 0.210 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.248 4.718 1.085 1.00 0.00 O ATOM 0 H ASP A 21 -5.388 0.297 2.466 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.233 1.119 0.371 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.084 2.406 2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.460 2.858 2.769 1.00 0.00 H new ATOM 317 N VAL A 22 -5.316 2.186 -0.866 1.00 0.00 N ATOM 318 CA VAL A 22 -4.147 2.502 -1.710 1.00 0.00 C ATOM 319 C VAL A 22 -3.417 3.775 -1.293 1.00 0.00 C ATOM 320 O VAL A 22 -2.193 3.835 -1.406 1.00 0.00 O ATOM 321 CB VAL A 22 -4.537 2.568 -3.198 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.439 3.750 -3.575 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.315 2.554 -4.122 1.00 0.00 C ATOM 0 H VAL A 22 -6.208 2.293 -1.350 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.446 1.681 -1.560 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.122 1.660 -3.347 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.660 3.713 -4.642 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.369 3.693 -3.009 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.930 4.685 -3.342 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.643 2.602 -5.160 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.682 3.414 -3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.749 1.636 -3.963 1.00 0.00 H new ATOM 333 N LYS A 23 -4.117 4.789 -0.771 1.00 0.00 N ATOM 334 CA LYS A 23 -3.467 6.036 -0.362 1.00 0.00 C ATOM 335 C LYS A 23 -2.718 5.834 0.957 1.00 0.00 C ATOM 336 O LYS A 23 -1.600 6.322 1.109 1.00 0.00 O ATOM 337 CB LYS A 23 -4.447 7.223 -0.272 1.00 0.00 C ATOM 338 CG LYS A 23 -5.220 7.532 -1.569 1.00 0.00 C ATOM 339 CD LYS A 23 -6.573 6.812 -1.706 1.00 0.00 C ATOM 340 CE LYS A 23 -7.599 7.315 -0.681 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.845 6.510 -0.729 1.00 0.00 N ATOM 0 H LYS A 23 -5.126 4.770 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.750 6.296 -1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.166 7.021 0.522 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.890 8.113 0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.390 8.607 -1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.594 7.263 -2.420 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.963 6.962 -2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.428 5.739 -1.577 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.170 7.267 0.320 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.831 8.361 -0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.526 6.883 -0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.256 6.563 -1.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.627 5.519 -0.500 1.00 0.00 H new ATOM 355 N ASN A 24 -3.277 5.032 1.867 1.00 0.00 N ATOM 356 CA ASN A 24 -2.591 4.582 3.084 1.00 0.00 C ATOM 357 C ASN A 24 -1.354 3.719 2.760 1.00 0.00 C ATOM 358 O ASN A 24 -0.310 3.889 3.390 1.00 0.00 O ATOM 359 CB ASN A 24 -3.589 3.836 3.988 1.00 0.00 C ATOM 360 CG ASN A 24 -4.645 4.732 4.622 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.609 5.954 4.562 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.616 4.149 5.289 1.00 0.00 N ATOM 0 H ASN A 24 -4.228 4.673 1.780 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.219 5.456 3.619 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.088 3.065 3.401 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.037 3.328 4.779 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.329 4.714 5.750 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.656 3.131 5.346 1.00 0.00 H new ATOM 369 N LEU A 25 -1.423 2.863 1.733 1.00 0.00 N ATOM 370 CA LEU A 25 -0.266 2.118 1.220 1.00 0.00 C ATOM 371 C LEU A 25 0.815 3.043 0.627 1.00 0.00 C ATOM 372 O LEU A 25 2.003 2.855 0.889 1.00 0.00 O ATOM 373 CB LEU A 25 -0.766 1.089 0.191 1.00 0.00 C ATOM 374 CG LEU A 25 0.350 0.281 -0.490 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.127 -0.579 0.506 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.263 -0.633 -1.547 1.00 0.00 C ATOM 0 H LEU A 25 -2.289 2.666 1.231 1.00 0.00 H new ATOM 0 HA LEU A 25 0.218 1.602 2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.447 0.398 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.341 1.609 -0.575 1.00 0.00 H new ATOM 0 HG LEU A 25 1.043 0.992 -0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.905 -1.132 -0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.584 0.061 1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.447 -1.281 0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.526 -1.208 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.970 -1.314 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.783 -0.030 -2.291 1.00 0.00 H new ATOM 388 N ILE A 26 0.429 4.078 -0.125 1.00 0.00 N ATOM 389 CA ILE A 26 1.370 5.089 -0.635 1.00 0.00 C ATOM 390 C ILE A 26 2.023 5.849 0.530 1.00 0.00 C ATOM 391 O ILE A 26 3.242 6.011 0.541 1.00 0.00 O ATOM 392 CB ILE A 26 0.671 6.007 -1.666 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.417 5.206 -2.967 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.506 7.265 -1.977 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.581 5.868 -3.924 1.00 0.00 C ATOM 0 H ILE A 26 -0.540 4.242 -0.399 1.00 0.00 H new ATOM 0 HA ILE A 26 2.183 4.599 -1.170 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.274 6.342 -1.238 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.365 5.067 -3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.049 4.214 -2.704 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.978 7.881 -2.705 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.659 7.836 -1.061 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.472 6.969 -2.385 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.704 5.245 -4.810 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.543 5.982 -3.425 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.207 6.848 -4.219 1.00 0.00 H new ATOM 407 N LYS A 27 1.265 6.233 1.566 1.00 0.00 N ATOM 408 CA LYS A 27 1.808 6.871 2.780 1.00 0.00 C ATOM 409 C LYS A 27 2.748 5.947 3.571 1.00 0.00 C ATOM 410 O LYS A 27 3.748 6.425 4.102 1.00 0.00 O ATOM 411 CB LYS A 27 0.657 7.382 3.662 1.00 0.00 C ATOM 412 CG LYS A 27 -0.033 8.612 3.051 1.00 0.00 C ATOM 413 CD LYS A 27 -1.284 8.994 3.855 1.00 0.00 C ATOM 414 CE LYS A 27 -2.043 10.178 3.238 1.00 0.00 C ATOM 415 NZ LYS A 27 -1.300 11.462 3.363 1.00 0.00 N ATOM 0 H LYS A 27 0.253 6.111 1.589 1.00 0.00 H new ATOM 0 HA LYS A 27 2.417 7.716 2.460 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.075 6.586 3.800 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.042 7.635 4.650 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.662 9.452 3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.310 8.403 2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.949 8.133 3.916 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.993 9.245 4.875 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.233 9.974 2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.014 10.275 3.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.855 12.228 2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.141 11.674 4.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.384 11.382 2.877 1.00 0.00 H new ATOM 429 N HIS A 28 2.510 4.631 3.589 1.00 0.00 N ATOM 430 CA HIS A 28 3.465 3.648 4.124 1.00 0.00 C ATOM 431 C HIS A 28 4.793 3.677 3.346 1.00 0.00 C ATOM 432 O HIS A 28 5.864 3.694 3.954 1.00 0.00 O ATOM 433 CB HIS A 28 2.832 2.246 4.116 1.00 0.00 C ATOM 434 CG HIS A 28 3.808 1.126 4.384 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.121 0.602 5.612 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.529 0.428 3.454 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.007 -0.389 5.441 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.307 -0.540 4.127 1.00 0.00 N ATOM 0 H HIS A 28 1.650 4.215 3.233 1.00 0.00 H new ATOM 0 HA HIS A 28 3.698 3.913 5.155 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.042 2.212 4.866 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.360 2.078 3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.507 0.590 2.386 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.424 -0.985 6.239 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.956 -1.209 3.713 1.00 0.00 H new ATOM 446 N ILE A 29 4.746 3.759 2.011 1.00 0.00 N ATOM 447 CA ILE A 29 5.944 3.894 1.165 1.00 0.00 C ATOM 448 C ILE A 29 6.654 5.237 1.430 1.00 0.00 C ATOM 449 O ILE A 29 7.875 5.246 1.584 1.00 0.00 O ATOM 450 CB ILE A 29 5.579 3.664 -0.324 1.00 0.00 C ATOM 451 CG1 ILE A 29 5.096 2.207 -0.543 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.766 3.972 -1.258 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.376 1.977 -1.881 1.00 0.00 C ATOM 0 H ILE A 29 3.874 3.734 1.482 1.00 0.00 H new ATOM 0 HA ILE A 29 6.666 3.120 1.428 1.00 0.00 H new ATOM 0 HB ILE A 29 4.771 4.352 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.955 1.539 -0.486 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.424 1.933 0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.470 3.798 -2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.064 5.013 -1.136 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.605 3.322 -1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.071 0.933 -1.955 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.496 2.617 -1.935 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.050 2.217 -2.703 1.00 0.00 H new ATOM 465 N ARG A 30 5.917 6.350 1.590 1.00 0.00 N ATOM 466 CA ARG A 30 6.475 7.665 1.981 1.00 0.00 C ATOM 467 C ARG A 30 7.154 7.663 3.356 1.00 0.00 C ATOM 468 O ARG A 30 8.111 8.407 3.561 1.00 0.00 O ATOM 469 CB ARG A 30 5.376 8.748 1.984 1.00 0.00 C ATOM 470 CG ARG A 30 4.756 9.100 0.620 1.00 0.00 C ATOM 471 CD ARG A 30 5.766 9.539 -0.445 1.00 0.00 C ATOM 472 NE ARG A 30 6.559 10.708 -0.013 1.00 0.00 N ATOM 473 CZ ARG A 30 7.507 11.318 -0.699 1.00 0.00 C ATOM 474 NH1 ARG A 30 7.858 10.977 -1.902 1.00 0.00 N ATOM 475 NH2 ARG A 30 8.159 12.320 -0.197 1.00 0.00 N ATOM 0 H ARG A 30 4.907 6.366 1.451 1.00 0.00 H new ATOM 0 HA ARG A 30 7.237 7.886 1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.576 8.421 2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.795 9.658 2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.210 8.232 0.249 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.027 9.898 0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.437 8.710 -0.671 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.237 9.781 -1.367 1.00 0.00 H new ATOM 0 HE ARG A 30 6.352 11.083 0.913 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.392 10.198 -2.368 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.599 11.488 -2.381 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.942 12.650 0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.888 12.779 -0.743 1.00 0.00 H new ATOM 489 N ASP A 31 6.671 6.852 4.298 1.00 0.00 N ATOM 490 CA ASP A 31 7.182 6.804 5.675 1.00 0.00 C ATOM 491 C ASP A 31 8.342 5.806 5.868 1.00 0.00 C ATOM 492 O ASP A 31 9.260 6.076 6.647 1.00 0.00 O ATOM 493 CB ASP A 31 6.010 6.491 6.617 1.00 0.00 C ATOM 494 CG ASP A 31 6.391 6.654 8.099 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.754 7.782 8.511 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.284 5.669 8.867 1.00 0.00 O ATOM 0 H ASP A 31 5.905 6.201 4.128 1.00 0.00 H new ATOM 0 HA ASP A 31 7.609 7.778 5.911 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.174 7.151 6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.669 5.471 6.442 1.00 0.00 H new ATOM 501 N MET A 32 8.319 4.669 5.159 1.00 0.00 N ATOM 502 CA MET A 32 9.243 3.540 5.370 1.00 0.00 C ATOM 503 C MET A 32 10.236 3.274 4.224 1.00 0.00 C ATOM 504 O MET A 32 11.292 2.687 4.473 1.00 0.00 O ATOM 505 CB MET A 32 8.424 2.258 5.622 1.00 0.00 C ATOM 506 CG MET A 32 7.567 2.306 6.894 1.00 0.00 C ATOM 507 SD MET A 32 8.478 2.443 8.462 1.00 0.00 S ATOM 508 CE MET A 32 9.313 0.831 8.520 1.00 0.00 C ATOM 0 H MET A 32 7.647 4.503 4.410 1.00 0.00 H new ATOM 0 HA MET A 32 9.852 3.823 6.229 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.775 2.079 4.765 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.106 1.410 5.687 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.885 3.153 6.817 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.954 1.405 6.930 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.797 0.706 9.489 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.581 0.037 8.375 1.00 0.00 H new ATOM 0 HE3 MET A 32 10.063 0.781 7.731 1.00 0.00 H new ATOM 518 N HIS A 33 9.921 3.673 2.983 1.00 0.00 N ATOM 519 CA HIS A 33 10.654 3.248 1.775 1.00 0.00 C ATOM 520 C HIS A 33 10.954 4.384 0.769 1.00 0.00 C ATOM 521 O HIS A 33 11.184 4.124 -0.415 1.00 0.00 O ATOM 522 CB HIS A 33 9.875 2.103 1.098 1.00 0.00 C ATOM 523 CG HIS A 33 9.421 0.998 2.022 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.217 0.235 2.846 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.134 0.577 2.204 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.435 -0.623 3.515 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.140 -0.473 3.147 1.00 0.00 N ATOM 0 H HIS A 33 9.145 4.305 2.785 1.00 0.00 H new ATOM 0 HA HIS A 33 11.636 2.908 2.104 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.999 2.524 0.604 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.503 1.669 0.320 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.231 0.310 2.933 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.261 0.979 1.711 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.788 -1.335 4.246 1.00 0.00 H new