USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 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 90:sc= 1.84 USER MOD Set 1.2: A 15 CYS SG : rot -36:sc= 1.3 USER MOD Set 1.3: A 19 TYR OH : rot 39:sc= 0.801 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.949 K(o=4.7,f=-1.9) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -0.153 K(o=4.7,f=-2.2) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.00322 USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 1.07 (180deg=0.974) USER MOD Single : A 24 ASN : amide:sc= 1.23 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=-0.0692) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.873 -4.789 -0.972 1.00 0.00 N ATOM 127 CA HIS A 11 0.338 -5.214 -0.264 1.00 0.00 C ATOM 128 C HIS A 11 1.555 -4.387 -0.712 1.00 0.00 C ATOM 129 O HIS A 11 1.684 -4.060 -1.897 1.00 0.00 O ATOM 130 CB HIS A 11 0.590 -6.710 -0.501 1.00 0.00 C ATOM 131 CG HIS A 11 -0.492 -7.629 0.009 1.00 0.00 C ATOM 132 ND1 HIS A 11 -1.551 -8.133 -0.713 1.00 0.00 N ATOM 133 CD2 HIS A 11 -0.548 -8.200 1.253 1.00 0.00 C ATOM 134 CE1 HIS A 11 -2.233 -8.979 0.075 1.00 0.00 C ATOM 135 NE2 HIS A 11 -1.659 -9.054 1.288 1.00 0.00 N ATOM 0 HA HIS A 11 0.190 -5.046 0.803 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.713 -6.877 -1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.532 -6.984 -0.026 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.143 -8.023 2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.117 -9.522 -0.223 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.970 -9.620 2.077 1.00 0.00 H new ATOM 143 N CYS A 12 2.466 -4.101 0.219 1.00 0.00 N ATOM 144 CA CYS A 12 3.680 -3.310 0.015 1.00 0.00 C ATOM 145 C CYS A 12 4.636 -3.892 -1.048 1.00 0.00 C ATOM 146 O CYS A 12 4.649 -5.094 -1.339 1.00 0.00 O ATOM 147 CB CYS A 12 4.321 -3.129 1.398 1.00 0.00 C ATOM 148 SG CYS A 12 5.830 -2.110 1.338 1.00 0.00 S ATOM 0 H CYS A 12 2.373 -4.430 1.180 1.00 0.00 H new ATOM 0 HA CYS A 12 3.428 -2.339 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.600 -2.666 2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.563 -4.107 1.814 1.00 0.00 H new ATOM 0 HG CYS A 12 5.516 -0.859 1.502 1.00 0.00 H new ATOM 153 N ARG A 13 5.440 -3.000 -1.631 1.00 0.00 N ATOM 154 CA ARG A 13 6.479 -3.282 -2.635 1.00 0.00 C ATOM 155 C ARG A 13 7.810 -3.719 -2.003 1.00 0.00 C ATOM 156 O ARG A 13 8.592 -4.410 -2.656 1.00 0.00 O ATOM 157 CB ARG A 13 6.619 -2.019 -3.510 1.00 0.00 C ATOM 158 CG ARG A 13 7.649 -2.138 -4.647 1.00 0.00 C ATOM 159 CD ARG A 13 7.698 -0.879 -5.523 1.00 0.00 C ATOM 160 NE ARG A 13 6.466 -0.695 -6.316 1.00 0.00 N ATOM 161 CZ ARG A 13 6.158 0.356 -7.058 1.00 0.00 C ATOM 162 NH1 ARG A 13 6.953 1.383 -7.173 1.00 0.00 N ATOM 163 NH2 ARG A 13 5.032 0.394 -7.710 1.00 0.00 N ATOM 0 H ARG A 13 5.384 -2.007 -1.406 1.00 0.00 H new ATOM 0 HA ARG A 13 6.185 -4.132 -3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.647 -1.783 -3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.897 -1.180 -2.872 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.636 -2.321 -4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.404 -3.000 -5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.853 -0.005 -4.890 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.554 -0.941 -6.196 1.00 0.00 H new ATOM 0 HE ARG A 13 5.785 -1.454 -6.289 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.847 1.394 -6.681 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.681 2.176 -7.755 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.381 -0.389 -7.650 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.800 1.207 -8.280 1.00 0.00 H new ATOM 177 N PHE A 14 8.058 -3.347 -0.743 1.00 0.00 N ATOM 178 CA PHE A 14 9.368 -3.492 -0.084 1.00 0.00 C ATOM 179 C PHE A 14 9.364 -4.379 1.177 1.00 0.00 C ATOM 180 O PHE A 14 10.402 -4.960 1.502 1.00 0.00 O ATOM 181 CB PHE A 14 9.903 -2.090 0.237 1.00 0.00 C ATOM 182 CG PHE A 14 10.014 -1.162 -0.960 1.00 0.00 C ATOM 183 CD1 PHE A 14 11.135 -1.235 -1.808 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.996 -0.227 -1.233 1.00 0.00 C ATOM 185 CE1 PHE A 14 11.243 -0.373 -2.916 1.00 0.00 C ATOM 186 CE2 PHE A 14 9.105 0.637 -2.337 1.00 0.00 C ATOM 187 CZ PHE A 14 10.230 0.564 -3.177 1.00 0.00 C ATOM 0 H PHE A 14 7.348 -2.931 -0.141 1.00 0.00 H new ATOM 0 HA PHE A 14 10.021 -4.017 -0.781 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.250 -1.628 0.978 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.887 -2.188 0.696 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.915 -1.955 -1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.129 -0.174 -0.592 1.00 0.00 H new ATOM 0 HE1 PHE A 14 12.104 -0.432 -3.565 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.325 1.356 -2.540 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.315 1.229 -4.024 1.00 0.00 H new ATOM 197 N CYS A 15 8.221 -4.514 1.867 1.00 0.00 N ATOM 198 CA CYS A 15 8.052 -5.382 3.050 1.00 0.00 C ATOM 199 C CYS A 15 6.818 -6.315 2.990 1.00 0.00 C ATOM 200 O CYS A 15 6.589 -7.108 3.909 1.00 0.00 O ATOM 201 CB CYS A 15 8.125 -4.527 4.329 1.00 0.00 C ATOM 202 SG CYS A 15 6.696 -3.429 4.526 1.00 0.00 S ATOM 0 H CYS A 15 7.369 -4.014 1.615 1.00 0.00 H new ATOM 0 HA CYS A 15 8.882 -6.088 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.194 -5.184 5.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.036 -3.929 4.309 1.00 0.00 H new ATOM 0 HG CYS A 15 6.326 -2.985 3.361 1.00 0.00 H new ATOM 207 N LYS A 16 6.047 -6.253 1.892 1.00 0.00 N ATOM 208 CA LYS A 16 4.853 -7.071 1.579 1.00 0.00 C ATOM 209 C LYS A 16 3.706 -7.035 2.611 1.00 0.00 C ATOM 210 O LYS A 16 2.748 -7.800 2.478 1.00 0.00 O ATOM 211 CB LYS A 16 5.274 -8.502 1.182 1.00 0.00 C ATOM 212 CG LYS A 16 6.239 -8.522 -0.018 1.00 0.00 C ATOM 213 CD LYS A 16 6.602 -9.963 -0.402 1.00 0.00 C ATOM 214 CE LYS A 16 7.568 -9.964 -1.594 1.00 0.00 C ATOM 215 NZ LYS A 16 7.950 -11.348 -1.984 1.00 0.00 N ATOM 0 H LYS A 16 6.251 -5.587 1.147 1.00 0.00 H new ATOM 0 HA LYS A 16 4.390 -6.586 0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.750 -8.987 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.385 -9.084 0.939 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.779 -8.019 -0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.144 -7.968 0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.060 -10.470 0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.699 -10.518 -0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.102 -9.461 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.463 -9.396 -1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.603 -11.313 -2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.416 -11.818 -1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.098 -11.881 -2.251 1.00 0.00 H new ATOM 229 N LYS A 17 3.743 -6.130 3.598 1.00 0.00 N ATOM 230 CA LYS A 17 2.648 -5.899 4.562 1.00 0.00 C ATOM 231 C LYS A 17 1.389 -5.362 3.872 1.00 0.00 C ATOM 232 O LYS A 17 1.484 -4.661 2.862 1.00 0.00 O ATOM 233 CB LYS A 17 3.097 -4.934 5.668 1.00 0.00 C ATOM 234 CG LYS A 17 4.242 -5.508 6.519 1.00 0.00 C ATOM 235 CD LYS A 17 4.664 -4.525 7.619 1.00 0.00 C ATOM 236 CE LYS A 17 5.870 -5.092 8.376 1.00 0.00 C ATOM 237 NZ LYS A 17 6.314 -4.185 9.465 1.00 0.00 N ATOM 0 H LYS A 17 4.548 -5.524 3.756 1.00 0.00 H new ATOM 0 HA LYS A 17 2.399 -6.861 5.009 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.418 -3.995 5.218 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.249 -4.705 6.313 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.927 -6.449 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.096 -5.731 5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.917 -3.559 7.181 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.836 -4.356 8.307 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.611 -6.064 8.796 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.693 -5.254 7.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.131 -4.603 9.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.585 -3.265 9.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.537 -4.051 10.143 1.00 0.00 H new ATOM 251 N LYS A 18 0.215 -5.680 4.422 1.00 0.00 N ATOM 252 CA LYS A 18 -1.101 -5.333 3.858 1.00 0.00 C ATOM 253 C LYS A 18 -1.681 -4.049 4.464 1.00 0.00 C ATOM 254 O LYS A 18 -1.561 -3.822 5.671 1.00 0.00 O ATOM 255 CB LYS A 18 -2.050 -6.527 4.055 1.00 0.00 C ATOM 256 CG LYS A 18 -3.282 -6.445 3.140 1.00 0.00 C ATOM 257 CD LYS A 18 -4.218 -7.639 3.360 1.00 0.00 C ATOM 258 CE LYS A 18 -5.403 -7.560 2.389 1.00 0.00 C ATOM 259 NZ LYS A 18 -6.340 -8.699 2.577 1.00 0.00 N ATOM 0 H LYS A 18 0.147 -6.201 5.297 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.981 -5.128 2.794 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.512 -7.454 3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.374 -6.564 5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.821 -5.517 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.963 -6.417 2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.674 -8.571 3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.579 -7.644 4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.936 -6.621 2.539 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.034 -7.557 1.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.129 -8.614 1.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.837 -9.594 2.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.710 -8.687 3.549 1.00 0.00 H new ATOM 273 N TYR A 19 -2.364 -3.258 3.637 1.00 0.00 N ATOM 274 CA TYR A 19 -3.175 -2.100 4.035 1.00 0.00 C ATOM 275 C TYR A 19 -4.610 -2.211 3.490 1.00 0.00 C ATOM 276 O TYR A 19 -4.871 -2.914 2.513 1.00 0.00 O ATOM 277 CB TYR A 19 -2.479 -0.801 3.591 1.00 0.00 C ATOM 278 CG TYR A 19 -1.394 -0.345 4.550 1.00 0.00 C ATOM 279 CD1 TYR A 19 -0.109 -0.924 4.509 1.00 0.00 C ATOM 280 CD2 TYR A 19 -1.690 0.627 5.527 1.00 0.00 C ATOM 281 CE1 TYR A 19 0.867 -0.549 5.451 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.713 1.013 6.466 1.00 0.00 C ATOM 283 CZ TYR A 19 0.567 0.418 6.436 1.00 0.00 C ATOM 284 OH TYR A 19 1.508 0.768 7.357 1.00 0.00 O ATOM 0 H TYR A 19 -2.370 -3.410 2.628 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.261 -2.080 5.121 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.043 -0.950 2.603 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.225 -0.012 3.495 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.127 -1.658 3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.671 1.078 5.556 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.847 -1.001 5.421 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.943 1.763 7.208 1.00 0.00 H new ATOM 0 HH TYR A 19 2.388 0.808 6.927 1.00 0.00 H new ATOM 294 N SER A 20 -5.554 -1.512 4.124 1.00 0.00 N ATOM 295 CA SER A 20 -6.980 -1.497 3.747 1.00 0.00 C ATOM 296 C SER A 20 -7.321 -0.522 2.604 1.00 0.00 C ATOM 297 O SER A 20 -8.420 -0.574 2.052 1.00 0.00 O ATOM 298 CB SER A 20 -7.825 -1.177 4.985 1.00 0.00 C ATOM 299 OG SER A 20 -7.406 0.046 5.578 1.00 0.00 O ATOM 0 H SER A 20 -5.349 -0.925 4.933 1.00 0.00 H new ATOM 0 HA SER A 20 -7.212 -2.490 3.363 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.877 -1.110 4.706 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.738 -1.987 5.710 1.00 0.00 H new ATOM 0 HG SER A 20 -7.958 0.234 6.365 1.00 0.00 H new ATOM 305 N ASP A 21 -6.387 0.362 2.239 1.00 0.00 N ATOM 306 CA ASP A 21 -6.562 1.438 1.257 1.00 0.00 C ATOM 307 C ASP A 21 -5.235 1.767 0.541 1.00 0.00 C ATOM 308 O ASP A 21 -4.163 1.775 1.154 1.00 0.00 O ATOM 309 CB ASP A 21 -7.139 2.664 1.986 1.00 0.00 C ATOM 310 CG ASP A 21 -6.958 3.956 1.191 1.00 0.00 C ATOM 311 OD1 ASP A 21 -7.654 4.166 0.171 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.054 4.736 1.565 1.00 0.00 O ATOM 0 H ASP A 21 -5.448 0.347 2.637 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.255 1.121 0.478 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.200 2.504 2.176 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.654 2.767 2.957 1.00 0.00 H new ATOM 317 N VAL A 22 -5.309 2.078 -0.759 1.00 0.00 N ATOM 318 CA VAL A 22 -4.136 2.365 -1.610 1.00 0.00 C ATOM 319 C VAL A 22 -3.396 3.637 -1.205 1.00 0.00 C ATOM 320 O VAL A 22 -2.173 3.707 -1.318 1.00 0.00 O ATOM 321 CB VAL A 22 -4.553 2.435 -3.093 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.409 3.658 -3.456 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.348 2.366 -4.036 1.00 0.00 C ATOM 0 H VAL A 22 -6.195 2.140 -1.261 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.438 1.541 -1.465 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.178 1.553 -3.230 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.657 3.627 -4.517 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.327 3.647 -2.869 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.851 4.569 -3.240 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.691 2.419 -5.069 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.679 3.202 -3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.816 1.428 -3.878 1.00 0.00 H new ATOM 333 N LYS A 23 -4.110 4.648 -0.703 1.00 0.00 N ATOM 334 CA LYS A 23 -3.533 5.958 -0.379 1.00 0.00 C ATOM 335 C LYS A 23 -2.701 5.857 0.902 1.00 0.00 C ATOM 336 O LYS A 23 -1.587 6.375 0.976 1.00 0.00 O ATOM 337 CB LYS A 23 -4.631 7.037 -0.251 1.00 0.00 C ATOM 338 CG LYS A 23 -5.760 6.922 -1.292 1.00 0.00 C ATOM 339 CD LYS A 23 -6.871 7.952 -1.043 1.00 0.00 C ATOM 340 CE LYS A 23 -8.191 7.504 -1.688 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.876 6.457 -0.880 1.00 0.00 N ATOM 0 H LYS A 23 -5.109 4.582 -0.509 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.878 6.262 -1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.066 6.979 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.169 8.020 -0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.349 7.065 -2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.182 5.917 -1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.013 8.087 0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.573 8.919 -1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.850 8.365 -1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.994 7.119 -2.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.647 6.037 -1.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.193 5.717 -0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.267 6.885 -0.017 1.00 0.00 H new ATOM 355 N ASN A 24 -3.208 5.098 1.874 1.00 0.00 N ATOM 356 CA ASN A 24 -2.498 4.699 3.091 1.00 0.00 C ATOM 357 C ASN A 24 -1.293 3.789 2.784 1.00 0.00 C ATOM 358 O ASN A 24 -0.243 3.954 3.405 1.00 0.00 O ATOM 359 CB ASN A 24 -3.492 4.030 4.058 1.00 0.00 C ATOM 360 CG ASN A 24 -4.365 5.040 4.787 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.097 5.419 5.919 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.420 5.530 4.175 1.00 0.00 N ATOM 0 H ASN A 24 -4.159 4.731 1.835 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.086 5.589 3.567 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.127 3.340 3.502 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.941 3.437 4.788 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.007 6.220 4.644 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.652 5.220 3.231 1.00 0.00 H new ATOM 369 N LEU A 25 -1.389 2.895 1.791 1.00 0.00 N ATOM 370 CA LEU A 25 -0.246 2.097 1.323 1.00 0.00 C ATOM 371 C LEU A 25 0.850 2.971 0.683 1.00 0.00 C ATOM 372 O LEU A 25 2.034 2.788 0.966 1.00 0.00 O ATOM 373 CB LEU A 25 -0.743 1.021 0.342 1.00 0.00 C ATOM 374 CG LEU A 25 0.362 0.058 -0.130 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.877 -0.819 1.009 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.192 -0.855 -1.220 1.00 0.00 C ATOM 0 H LEU A 25 -2.257 2.704 1.291 1.00 0.00 H new ATOM 0 HA LEU A 25 0.211 1.614 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.536 0.445 0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.183 1.510 -0.527 1.00 0.00 H new ATOM 0 HG LEU A 25 1.186 0.665 -0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.655 -1.483 0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.288 -0.188 1.797 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.056 -1.413 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.589 -1.537 -1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.029 -1.429 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.532 -0.252 -2.062 1.00 0.00 H new ATOM 388 N ILE A 26 0.475 3.960 -0.131 1.00 0.00 N ATOM 389 CA ILE A 26 1.416 4.939 -0.698 1.00 0.00 C ATOM 390 C ILE A 26 2.063 5.764 0.424 1.00 0.00 C ATOM 391 O ILE A 26 3.283 5.920 0.434 1.00 0.00 O ATOM 392 CB ILE A 26 0.716 5.799 -1.776 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.434 4.926 -3.023 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.564 7.023 -2.174 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.565 5.547 -4.007 1.00 0.00 C ATOM 0 H ILE A 26 -0.492 4.108 -0.419 1.00 0.00 H new ATOM 0 HA ILE A 26 2.229 4.420 -1.206 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.220 6.171 -1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.373 4.740 -3.544 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.053 3.958 -2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.036 7.600 -2.933 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.735 7.648 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.521 6.688 -2.573 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.709 4.875 -4.853 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.519 5.707 -3.505 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.178 6.502 -4.364 1.00 0.00 H new ATOM 407 N LYS A 27 1.296 6.215 1.424 1.00 0.00 N ATOM 408 CA LYS A 27 1.831 6.923 2.600 1.00 0.00 C ATOM 409 C LYS A 27 2.792 6.055 3.425 1.00 0.00 C ATOM 410 O LYS A 27 3.834 6.550 3.845 1.00 0.00 O ATOM 411 CB LYS A 27 0.657 7.461 3.439 1.00 0.00 C ATOM 412 CG LYS A 27 1.119 8.381 4.580 1.00 0.00 C ATOM 413 CD LYS A 27 -0.086 8.945 5.349 1.00 0.00 C ATOM 414 CE LYS A 27 0.329 9.800 6.556 1.00 0.00 C ATOM 415 NZ LYS A 27 0.972 11.082 6.157 1.00 0.00 N ATOM 0 H LYS A 27 0.283 6.100 1.443 1.00 0.00 H new ATOM 0 HA LYS A 27 2.434 7.764 2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.027 8.008 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.099 6.623 3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.764 7.826 5.262 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.713 9.200 4.175 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.693 9.548 4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.712 8.121 5.691 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.550 10.013 7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.018 9.231 7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.232 11.620 7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.827 10.883 5.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.307 11.640 5.585 1.00 0.00 H new ATOM 429 N HIS A 28 2.516 4.757 3.583 1.00 0.00 N ATOM 430 CA HIS A 28 3.456 3.786 4.163 1.00 0.00 C ATOM 431 C HIS A 28 4.771 3.724 3.367 1.00 0.00 C ATOM 432 O HIS A 28 5.850 3.749 3.960 1.00 0.00 O ATOM 433 CB HIS A 28 2.775 2.408 4.259 1.00 0.00 C ATOM 434 CG HIS A 28 3.720 1.257 4.511 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.077 0.752 5.736 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.352 0.498 3.563 1.00 0.00 C ATOM 437 CE1 HIS A 28 4.908 -0.283 5.544 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.129 -0.481 4.221 1.00 0.00 N ATOM 0 H HIS A 28 1.624 4.344 3.310 1.00 0.00 H new ATOM 0 HA HIS A 28 3.724 4.111 5.168 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.037 2.437 5.060 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.233 2.220 3.332 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.270 0.626 2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.342 -0.877 6.335 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.728 -1.186 3.792 1.00 0.00 H new ATOM 446 N ILE A 29 4.710 3.720 2.030 1.00 0.00 N ATOM 447 CA ILE A 29 5.903 3.763 1.167 1.00 0.00 C ATOM 448 C ILE A 29 6.670 5.088 1.344 1.00 0.00 C ATOM 449 O ILE A 29 7.895 5.055 1.472 1.00 0.00 O ATOM 450 CB ILE A 29 5.514 3.445 -0.302 1.00 0.00 C ATOM 451 CG1 ILE A 29 5.043 1.973 -0.421 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.685 3.696 -1.268 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.271 1.657 -1.710 1.00 0.00 C ATOM 0 H ILE A 29 3.832 3.687 1.512 1.00 0.00 H new ATOM 0 HA ILE A 29 6.603 2.985 1.472 1.00 0.00 H new ATOM 0 HB ILE A 29 4.700 4.114 -0.580 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.914 1.320 -0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.410 1.736 0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.373 3.462 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.985 4.742 -1.212 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.527 3.062 -0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.979 0.607 -1.711 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.379 2.281 -1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.906 1.858 -2.573 1.00 0.00 H new ATOM 465 N ARG A 30 5.985 6.239 1.459 1.00 0.00 N ATOM 466 CA ARG A 30 6.623 7.546 1.742 1.00 0.00 C ATOM 467 C ARG A 30 7.209 7.666 3.158 1.00 0.00 C ATOM 468 O ARG A 30 8.113 8.472 3.371 1.00 0.00 O ATOM 469 CB ARG A 30 5.649 8.718 1.500 1.00 0.00 C ATOM 470 CG ARG A 30 5.019 8.840 0.099 1.00 0.00 C ATOM 471 CD ARG A 30 5.963 8.554 -1.076 1.00 0.00 C ATOM 472 NE ARG A 30 7.144 9.440 -1.086 1.00 0.00 N ATOM 473 CZ ARG A 30 7.256 10.655 -1.583 1.00 0.00 C ATOM 474 NH1 ARG A 30 6.276 11.280 -2.174 1.00 0.00 N ATOM 475 NH2 ARG A 30 8.400 11.258 -1.474 1.00 0.00 N ATOM 0 H ARG A 30 4.971 6.294 1.359 1.00 0.00 H new ATOM 0 HA ARG A 30 7.456 7.600 1.041 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.841 8.639 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.180 9.646 1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.174 8.154 0.039 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.620 9.848 -0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.293 7.516 -1.028 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.417 8.672 -2.012 1.00 0.00 H new ATOM 0 HE ARG A 30 7.985 9.061 -0.650 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.367 10.828 -2.269 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.419 12.221 -2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.181 10.791 -1.014 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.518 12.199 -1.849 1.00 0.00 H new ATOM 489 N ASP A 31 6.716 6.888 4.120 1.00 0.00 N ATOM 490 CA ASP A 31 7.161 6.926 5.521 1.00 0.00 C ATOM 491 C ASP A 31 8.282 5.914 5.837 1.00 0.00 C ATOM 492 O ASP A 31 9.179 6.217 6.627 1.00 0.00 O ATOM 493 CB ASP A 31 5.941 6.715 6.429 1.00 0.00 C ATOM 494 CG ASP A 31 6.265 6.966 7.912 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.646 8.108 8.264 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.097 6.038 8.737 1.00 0.00 O ATOM 0 H ASP A 31 5.983 6.200 3.950 1.00 0.00 H new ATOM 0 HA ASP A 31 7.604 7.904 5.708 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.139 7.384 6.117 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.573 5.696 6.307 1.00 0.00 H new ATOM 501 N MET A 32 8.256 4.731 5.208 1.00 0.00 N ATOM 502 CA MET A 32 9.150 3.600 5.515 1.00 0.00 C ATOM 503 C MET A 32 10.167 3.259 4.413 1.00 0.00 C ATOM 504 O MET A 32 11.203 2.662 4.714 1.00 0.00 O ATOM 505 CB MET A 32 8.301 2.349 5.812 1.00 0.00 C ATOM 506 CG MET A 32 7.391 2.489 7.039 1.00 0.00 C ATOM 507 SD MET A 32 8.233 2.754 8.629 1.00 0.00 S ATOM 508 CE MET A 32 9.101 1.173 8.832 1.00 0.00 C ATOM 0 H MET A 32 7.599 4.527 4.455 1.00 0.00 H new ATOM 0 HA MET A 32 9.736 3.914 6.379 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.686 2.124 4.940 1.00 0.00 H new ATOM 0 HB3 MET A 32 8.966 1.498 5.961 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.709 3.322 6.868 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.781 1.589 7.119 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.546 1.127 9.826 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.394 0.352 8.713 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.885 1.089 8.079 1.00 0.00 H new ATOM 518 N HIS A 33 9.892 3.611 3.150 1.00 0.00 N ATOM 519 CA HIS A 33 10.648 3.137 1.975 1.00 0.00 C ATOM 520 C HIS A 33 10.990 4.253 0.961 1.00 0.00 C ATOM 521 O HIS A 33 11.171 3.992 -0.230 1.00 0.00 O ATOM 522 CB HIS A 33 9.870 1.986 1.310 1.00 0.00 C ATOM 523 CG HIS A 33 9.350 0.920 2.249 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.080 0.182 3.152 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.055 0.490 2.340 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.254 -0.671 3.776 1.00 0.00 C ATOM 527 NE2 HIS A 33 7.992 -0.538 3.305 1.00 0.00 N ATOM 0 H HIS A 33 9.128 4.242 2.909 1.00 0.00 H new ATOM 0 HA HIS A 33 11.615 2.778 2.328 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.025 2.409 0.766 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.518 1.511 0.573 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.082 0.269 3.319 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.221 0.872 1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.554 -1.366 4.546 1.00 0.00 H new