USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 Single : A 15 LYS NZ :NH3+ 156:sc= 1.16 (180deg=0.914) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -171:sc= 1.06 USER MOD Single : A 20 TYR OH : rot 165:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0026 USER MOD Single : A 22 ASN : amide:sc= -0.746 K(o=-0.75,f=-7!) USER MOD Single : A 24 CYS SG : rot -54:sc= 0.498 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.0266 F(o=-0.71!,f=-0.027) USER MOD Single : A 35 HIS : no HE2:sc= -0.627 X(o=-0.63,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 10 -2.893 -6.795 -0.784 1.00 25.00 N ATOM 132 CA ASP A 10 -2.000 -6.393 -1.861 1.00 25.00 C ATOM 133 C ASP A 10 -0.804 -5.703 -1.247 1.00 25.00 C ATOM 134 O ASP A 10 -0.713 -4.468 -1.285 1.00 25.00 O ATOM 135 CB ASP A 10 -2.727 -5.438 -2.810 1.00 25.00 C ATOM 136 CG ASP A 10 -1.924 -5.138 -4.041 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.062 -5.853 -4.465 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.231 -4.023 -4.598 1.00 25.00 O ATOM 0 HA ASP A 10 -1.678 -7.265 -2.431 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.683 -5.875 -3.100 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -2.947 -4.507 -2.287 1.00 25.00 H new ATOM 143 N PRO A 11 0.092 -6.468 -0.608 1.00 25.00 N ATOM 144 CA PRO A 11 1.184 -5.813 0.108 1.00 25.00 C ATOM 145 C PRO A 11 2.077 -5.033 -0.815 1.00 25.00 C ATOM 146 O PRO A 11 2.461 -5.499 -1.888 1.00 25.00 O ATOM 147 CB PRO A 11 1.911 -6.976 0.774 1.00 25.00 C ATOM 148 CG PRO A 11 1.539 -8.177 -0.023 1.00 25.00 C ATOM 149 CD PRO A 11 0.139 -7.925 -0.424 1.00 25.00 C ATOM 0 HA PRO A 11 0.836 -5.069 0.825 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.990 -6.820 0.771 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.608 -7.085 1.815 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.187 -8.295 -0.891 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.627 -9.089 0.567 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.117 -8.454 -1.342 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.563 -8.256 0.341 1.00 25.00 H new ATOM 157 N VAL A 12 2.376 -3.819 -0.397 1.00 25.00 N ATOM 158 CA VAL A 12 3.209 -2.908 -1.158 1.00 25.00 C ATOM 159 C VAL A 12 4.117 -2.203 -0.176 1.00 25.00 C ATOM 160 O VAL A 12 3.846 -2.174 1.027 1.00 25.00 O ATOM 161 CB VAL A 12 2.359 -1.863 -1.933 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.613 -2.522 -3.090 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.361 -1.161 -1.009 1.00 25.00 C ATOM 0 H VAL A 12 2.045 -3.434 0.488 1.00 25.00 H new ATOM 0 HA VAL A 12 3.780 -3.468 -1.899 1.00 25.00 H new ATOM 0 HB VAL A 12 3.046 -1.116 -2.331 1.00 25.00 H new ATOM 0 HG11 VAL A 12 1.025 -1.772 -3.618 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.331 -2.970 -3.777 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.950 -3.296 -2.702 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.782 -0.436 -1.582 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.688 -1.899 -0.572 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.901 -0.647 -0.214 1.00 25.00 H new ATOM 173 N CYS A 13 5.192 -1.633 -0.687 1.00 25.00 N ATOM 174 CA CYS A 13 6.156 -0.936 0.141 1.00 25.00 C ATOM 175 C CYS A 13 6.438 0.411 -0.504 1.00 25.00 C ATOM 176 O CYS A 13 6.805 0.488 -1.684 1.00 25.00 O ATOM 177 CB CYS A 13 7.416 -1.785 0.256 1.00 25.00 C ATOM 178 SG CYS A 13 8.677 -1.132 1.389 1.00 25.00 S ATOM 0 H CYS A 13 5.420 -1.640 -1.681 1.00 25.00 H new ATOM 0 HA CYS A 13 5.776 -0.770 1.149 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.134 -2.785 0.587 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.858 -1.890 -0.735 1.00 25.00 H new ATOM 183 N GLY A 14 6.188 1.473 0.246 1.00 25.00 N ATOM 184 CA GLY A 14 6.338 2.815 -0.284 1.00 25.00 C ATOM 185 C GLY A 14 7.775 3.292 -0.277 1.00 25.00 C ATOM 186 O GLY A 14 8.649 2.644 0.292 1.00 25.00 O ATOM 0 H GLY A 14 5.882 1.430 1.218 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.956 2.842 -1.304 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.729 3.503 0.303 1.00 25.00 H new ATOM 190 N LYS A 15 8.014 4.456 -0.866 1.00 25.00 N ATOM 191 CA LYS A 15 9.360 5.046 -0.939 1.00 25.00 C ATOM 192 C LYS A 15 9.937 5.404 0.426 1.00 25.00 C ATOM 193 O LYS A 15 11.135 5.573 0.568 1.00 25.00 O ATOM 194 CB LYS A 15 9.340 6.292 -1.832 1.00 25.00 C ATOM 195 CG LYS A 15 8.994 5.983 -3.295 1.00 25.00 C ATOM 196 CD LYS A 15 9.516 7.043 -4.268 1.00 25.00 C ATOM 197 CE LYS A 15 11.036 6.925 -4.509 1.00 25.00 C ATOM 198 NZ LYS A 15 11.418 5.634 -5.190 1.00 25.00 N ATOM 0 H LYS A 15 7.289 5.022 -1.307 1.00 25.00 H new ATOM 0 HA LYS A 15 10.009 4.282 -1.367 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.615 7.003 -1.436 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.316 6.776 -1.791 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.411 5.013 -3.565 1.00 25.00 H new ATOM 0 HG3 LYS A 15 7.912 5.904 -3.398 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.992 6.948 -5.219 1.00 25.00 H new ATOM 0 HD3 LYS A 15 9.289 8.035 -3.876 1.00 25.00 H new ATOM 0 HE2 LYS A 15 11.370 7.765 -5.118 1.00 25.00 H new ATOM 0 HE3 LYS A 15 11.558 6.996 -3.555 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 12.324 5.758 -5.685 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 11.512 4.881 -4.479 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 10.682 5.372 -5.876 1.00 25.00 H new ATOM 212 N ASP A 16 9.085 5.462 1.439 1.00 25.00 N ATOM 213 CA ASP A 16 9.534 5.749 2.808 1.00 25.00 C ATOM 214 C ASP A 16 9.830 4.443 3.553 1.00 25.00 C ATOM 215 O ASP A 16 9.974 4.435 4.768 1.00 25.00 O ATOM 216 CB ASP A 16 8.471 6.547 3.581 1.00 25.00 C ATOM 217 CG ASP A 16 8.252 7.929 3.023 1.00 25.00 C ATOM 218 OD1 ASP A 16 8.740 8.333 2.008 1.00 25.00 O ATOM 219 OD2 ASP A 16 7.450 8.640 3.729 1.00 25.00 O ATOM 0 H ASP A 16 8.080 5.316 1.347 1.00 25.00 H new ATOM 0 HA ASP A 16 10.443 6.347 2.744 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.529 6.000 3.562 1.00 25.00 H new ATOM 0 HB3 ASP A 16 8.772 6.626 4.626 1.00 25.00 H new ATOM 224 N GLY A 17 9.857 3.330 2.826 1.00 25.00 N ATOM 225 CA GLY A 17 10.140 2.029 3.421 1.00 25.00 C ATOM 226 C GLY A 17 8.969 1.415 4.164 1.00 25.00 C ATOM 227 O GLY A 17 9.067 0.320 4.700 1.00 25.00 O ATOM 0 H GLY A 17 9.686 3.304 1.821 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.456 1.344 2.634 1.00 25.00 H new ATOM 0 HA3 GLY A 17 10.979 2.132 4.110 1.00 25.00 H new ATOM 231 N LYS A 18 7.856 2.131 4.233 1.00 25.00 N ATOM 232 CA LYS A 18 6.708 1.659 5.002 1.00 25.00 C ATOM 233 C LYS A 18 5.861 0.675 4.213 1.00 25.00 C ATOM 234 O LYS A 18 5.484 0.934 3.066 1.00 25.00 O ATOM 235 CB LYS A 18 5.843 2.841 5.466 1.00 25.00 C ATOM 236 CG LYS A 18 6.589 3.900 6.314 1.00 25.00 C ATOM 237 CD LYS A 18 7.312 3.327 7.558 1.00 25.00 C ATOM 238 CE LYS A 18 6.352 2.691 8.572 1.00 25.00 C ATOM 239 NZ LYS A 18 7.114 2.125 9.745 1.00 25.00 N ATOM 0 H LYS A 18 7.721 3.031 3.772 1.00 25.00 H new ATOM 0 HA LYS A 18 7.100 1.137 5.875 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.421 3.331 4.588 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.006 2.454 6.048 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.321 4.404 5.683 1.00 25.00 H new ATOM 0 HG3 LYS A 18 5.875 4.656 6.640 1.00 25.00 H new ATOM 0 HD2 LYS A 18 8.039 2.581 7.237 1.00 25.00 H new ATOM 0 HD3 LYS A 18 7.870 4.126 8.047 1.00 25.00 H new ATOM 0 HE2 LYS A 18 5.638 3.437 8.921 1.00 25.00 H new ATOM 0 HE3 LYS A 18 5.777 1.900 8.090 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 6.447 1.699 10.420 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 7.778 1.398 9.410 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 7.643 2.887 10.215 1.00 25.00 H new ATOM 253 N THR A 19 5.561 -0.442 4.853 1.00 25.00 N ATOM 254 CA THR A 19 4.722 -1.487 4.281 1.00 25.00 C ATOM 255 C THR A 19 3.254 -1.185 4.507 1.00 25.00 C ATOM 256 O THR A 19 2.838 -0.928 5.635 1.00 25.00 O ATOM 257 CB THR A 19 5.018 -2.826 4.973 1.00 25.00 C ATOM 258 OG1 THR A 19 6.406 -3.108 4.838 1.00 25.00 O ATOM 259 CG2 THR A 19 4.230 -3.961 4.360 1.00 25.00 C ATOM 0 H THR A 19 5.895 -0.653 5.793 1.00 25.00 H new ATOM 0 HA THR A 19 4.937 -1.535 3.214 1.00 25.00 H new ATOM 0 HB THR A 19 4.730 -2.741 6.021 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.586 -4.020 5.148 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.468 -4.890 4.878 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.164 -3.756 4.454 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.490 -4.056 3.306 1.00 25.00 H new ATOM 267 N TYR A 20 2.474 -1.225 3.441 1.00 25.00 N ATOM 268 CA TYR A 20 1.029 -1.077 3.535 1.00 25.00 C ATOM 269 C TYR A 20 0.370 -2.376 3.106 1.00 25.00 C ATOM 270 O TYR A 20 0.814 -3.012 2.149 1.00 25.00 O ATOM 271 CB TYR A 20 0.583 0.117 2.711 1.00 25.00 C ATOM 272 CG TYR A 20 1.116 1.395 3.307 1.00 25.00 C ATOM 273 CD1 TYR A 20 0.435 2.031 4.362 1.00 25.00 C ATOM 274 CD2 TYR A 20 2.328 1.950 2.859 1.00 25.00 C ATOM 275 CE1 TYR A 20 0.958 3.202 4.962 1.00 25.00 C ATOM 276 CE2 TYR A 20 2.849 3.126 3.447 1.00 25.00 C ATOM 277 CZ TYR A 20 2.160 3.737 4.500 1.00 25.00 C ATOM 278 OH TYR A 20 2.668 4.863 5.098 1.00 25.00 O ATOM 0 H TYR A 20 2.820 -1.360 2.491 1.00 25.00 H new ATOM 0 HA TYR A 20 0.723 -0.880 4.563 1.00 25.00 H new ATOM 0 HB2 TYR A 20 0.936 0.011 1.685 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.506 0.153 2.671 1.00 25.00 H new ATOM 0 HD1 TYR A 20 -0.498 1.621 4.718 1.00 25.00 H new ATOM 0 HD2 TYR A 20 2.868 1.472 2.055 1.00 25.00 H new ATOM 0 HE1 TYR A 20 0.428 3.679 5.774 1.00 25.00 H new ATOM 0 HE2 TYR A 20 3.774 3.550 3.085 1.00 25.00 H new ATOM 0 HH TYR A 20 3.606 4.976 4.839 1.00 25.00 H new ATOM 288 N SER A 21 -0.646 -2.796 3.848 1.00 25.00 N ATOM 289 CA SER A 21 -1.300 -4.082 3.612 1.00 25.00 C ATOM 290 C SER A 21 -1.915 -4.182 2.224 1.00 25.00 C ATOM 291 O SER A 21 -1.690 -5.142 1.510 1.00 25.00 O ATOM 292 CB SER A 21 -2.384 -4.297 4.666 1.00 25.00 C ATOM 293 OG SER A 21 -1.879 -3.970 5.949 1.00 25.00 O ATOM 0 H SER A 21 -1.039 -2.263 4.624 1.00 25.00 H new ATOM 0 HA SER A 21 -0.535 -4.855 3.682 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.252 -3.679 4.439 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.718 -5.334 4.650 1.00 25.00 H new ATOM 0 HG SER A 21 -2.579 -4.108 6.621 1.00 25.00 H new ATOM 299 N ASN A 22 -2.771 -3.233 1.882 1.00 25.00 N ATOM 300 CA ASN A 22 -3.229 -3.063 0.505 1.00 25.00 C ATOM 301 C ASN A 22 -2.630 -1.790 -0.108 1.00 25.00 C ATOM 302 O ASN A 22 -2.157 -0.899 0.607 1.00 25.00 O ATOM 303 CB ASN A 22 -4.758 -3.110 0.415 1.00 25.00 C ATOM 304 CG ASN A 22 -5.421 -2.199 1.389 1.00 25.00 C ATOM 305 OD1 ASN A 22 -4.931 -1.129 1.661 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.526 -2.614 1.928 1.00 25.00 N ATOM 0 H ASN A 22 -3.167 -2.563 2.541 1.00 25.00 H new ATOM 0 HA ASN A 22 -2.868 -3.902 -0.090 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.067 -2.841 -0.595 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.097 -4.131 0.591 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.013 -2.030 2.608 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -6.908 -3.524 1.672 1.00 25.00 H new ATOM 313 N LEU A 23 -2.777 -1.652 -1.419 1.00 25.00 N ATOM 314 CA LEU A 23 -2.406 -0.422 -2.123 1.00 25.00 C ATOM 315 C LEU A 23 -3.303 0.753 -1.693 1.00 25.00 C ATOM 316 O LEU A 23 -2.913 1.907 -1.785 1.00 25.00 O ATOM 317 CB LEU A 23 -2.524 -0.650 -3.638 1.00 25.00 C ATOM 318 CG LEU A 23 -2.040 0.479 -4.570 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.532 0.713 -4.462 1.00 25.00 C ATOM 320 CD2 LEU A 23 -2.395 0.127 -6.013 1.00 25.00 C ATOM 0 H LEU A 23 -3.154 -2.381 -2.025 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.377 -0.169 -1.868 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -1.966 -1.553 -3.886 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.571 -0.849 -3.867 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.539 1.398 -4.264 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.239 1.517 -5.137 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.279 0.988 -3.438 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.002 -0.200 -4.734 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.055 0.923 -6.676 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -1.909 -0.809 -6.289 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.475 0.015 -6.105 1.00 25.00 H new ATOM 332 N CYS A 24 -4.490 0.452 -1.186 1.00 25.00 N ATOM 333 CA CYS A 24 -5.401 1.493 -0.707 1.00 25.00 C ATOM 334 C CYS A 24 -4.770 2.290 0.438 1.00 25.00 C ATOM 335 O CYS A 24 -4.717 3.512 0.383 1.00 25.00 O ATOM 336 CB CYS A 24 -6.715 0.866 -0.240 1.00 25.00 C ATOM 337 SG CYS A 24 -7.839 2.023 0.595 1.00 25.00 S ATOM 0 H CYS A 24 -4.848 -0.499 -1.094 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.600 2.176 -1.533 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -7.227 0.439 -1.102 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.491 0.042 0.438 1.00 25.00 H new ATOM 0 HG CYS A 24 -7.213 2.607 1.573 1.00 25.00 H new ATOM 342 N TRP A 25 -4.249 1.607 1.447 1.00 25.00 N ATOM 343 CA TRP A 25 -3.601 2.290 2.568 1.00 25.00 C ATOM 344 C TRP A 25 -2.350 3.040 2.120 1.00 25.00 C ATOM 345 O TRP A 25 -2.043 4.093 2.658 1.00 25.00 O ATOM 346 CB TRP A 25 -3.239 1.306 3.686 1.00 25.00 C ATOM 347 CG TRP A 25 -4.430 0.810 4.456 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.905 -0.457 4.515 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.307 1.583 5.302 1.00 25.00 C ATOM 350 NE1 TRP A 25 -6.007 -0.550 5.311 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.296 0.688 5.811 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.360 2.940 5.683 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.331 1.114 6.668 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -6.401 3.373 6.545 1.00 25.00 C ATOM 355 CH2 TRP A 25 -7.379 2.450 7.023 1.00 25.00 C ATOM 0 H TRP A 25 -4.259 0.589 1.517 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.320 3.013 2.954 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.715 0.454 3.254 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.547 1.790 4.375 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.463 -1.293 3.994 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -6.531 -1.404 5.502 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -4.619 3.639 5.324 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.067 0.416 7.038 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -6.454 4.410 6.842 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -8.168 2.800 7.672 1.00 25.00 H new ATOM 366 N LEU A 26 -1.664 2.535 1.102 1.00 25.00 N ATOM 367 CA LEU A 26 -0.497 3.234 0.549 1.00 25.00 C ATOM 368 C LEU A 26 -0.946 4.576 -0.037 1.00 25.00 C ATOM 369 O LEU A 26 -0.345 5.620 0.230 1.00 25.00 O ATOM 370 CB LEU A 26 0.172 2.348 -0.523 1.00 25.00 C ATOM 371 CG LEU A 26 1.426 2.800 -1.305 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.085 3.767 -2.437 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.475 3.397 -0.406 1.00 25.00 C ATOM 0 H LEU A 26 -1.888 1.653 0.642 1.00 25.00 H new ATOM 0 HA LEU A 26 0.235 3.429 1.333 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.430 1.408 -0.035 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.594 2.122 -1.265 1.00 25.00 H new ATOM 0 HG LEU A 26 1.840 1.895 -1.750 1.00 25.00 H new ATOM 0 HD11 LEU A 26 1.999 4.056 -2.957 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.407 3.281 -3.138 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.606 4.655 -2.025 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.336 3.699 -1.002 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.064 4.268 0.105 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.786 2.657 0.332 1.00 25.00 H new ATOM 385 N ASN A 27 -2.027 4.544 -0.805 1.00 25.00 N ATOM 386 CA ASN A 27 -2.569 5.749 -1.433 1.00 25.00 C ATOM 387 C ASN A 27 -3.074 6.726 -0.369 1.00 25.00 C ATOM 388 O ASN A 27 -2.851 7.925 -0.472 1.00 25.00 O ATOM 389 CB ASN A 27 -3.720 5.360 -2.377 1.00 25.00 C ATOM 390 CG ASN A 27 -3.967 6.387 -3.472 1.00 25.00 C ATOM 391 OD1 ASN A 27 -4.009 7.644 -3.126 1.00 25.00 O flip ATOM 392 ND2 ASN A 27 -4.131 6.026 -4.624 1.00 25.00 N flip ATOM 0 H ASN A 27 -2.551 3.693 -1.011 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.779 6.238 -2.003 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.497 4.396 -2.835 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.632 5.232 -1.794 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -4.091 5.034 -4.858 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -4.308 6.716 -5.354 1.00 25.00 H new ATOM 399 N GLU A 28 -3.754 6.212 0.645 1.00 25.00 N ATOM 400 CA GLU A 28 -4.304 7.053 1.713 1.00 25.00 C ATOM 401 C GLU A 28 -3.198 7.726 2.525 1.00 25.00 C ATOM 402 O GLU A 28 -3.363 8.844 2.993 1.00 25.00 O ATOM 403 CB GLU A 28 -5.179 6.213 2.647 1.00 25.00 C ATOM 404 CG GLU A 28 -6.517 5.804 2.028 1.00 25.00 C ATOM 405 CD GLU A 28 -7.315 4.905 2.927 1.00 25.00 C ATOM 406 OE1 GLU A 28 -6.756 3.770 3.147 1.00 25.00 O ATOM 407 OE2 GLU A 28 -8.376 5.196 3.395 1.00 25.00 O ATOM 0 H GLU A 28 -3.942 5.216 0.756 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.905 7.831 1.242 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.632 5.315 2.935 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.368 6.778 3.560 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -7.099 6.698 1.804 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.335 5.297 1.080 1.00 25.00 H new ATOM 414 N ALA A 29 -2.070 7.046 2.679 1.00 25.00 N ATOM 415 CA ALA A 29 -0.937 7.594 3.418 1.00 25.00 C ATOM 416 C ALA A 29 -0.139 8.602 2.574 1.00 25.00 C ATOM 417 O ALA A 29 0.709 9.320 3.095 1.00 25.00 O ATOM 418 CB ALA A 29 -0.040 6.459 3.882 1.00 25.00 C ATOM 0 H ALA A 29 -1.913 6.111 2.302 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.322 8.133 4.284 1.00 25.00 H new ATOM 0 HB1 ALA A 29 0.807 6.867 4.434 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.606 5.789 4.529 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.324 5.906 3.016 1.00 25.00 H new ATOM 424 N GLY A 30 -0.410 8.645 1.276 1.00 25.00 N ATOM 425 CA GLY A 30 0.226 9.620 0.401 1.00 25.00 C ATOM 426 C GLY A 30 1.685 9.346 0.089 1.00 25.00 C ATOM 427 O GLY A 30 2.416 10.247 -0.316 1.00 25.00 O ATOM 0 H GLY A 30 -1.064 8.018 0.807 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.329 9.661 -0.536 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.147 10.605 0.861 1.00 25.00 H new ATOM 431 N VAL A 31 2.127 8.111 0.269 1.00 25.00 N ATOM 432 CA VAL A 31 3.509 7.757 -0.017 1.00 25.00 C ATOM 433 C VAL A 31 3.569 7.276 -1.447 1.00 25.00 C ATOM 434 O VAL A 31 2.684 6.570 -1.912 1.00 25.00 O ATOM 435 CB VAL A 31 4.039 6.608 0.886 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.546 6.764 1.121 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.302 6.570 2.218 1.00 25.00 C ATOM 0 H VAL A 31 1.552 7.340 0.610 1.00 25.00 H new ATOM 0 HA VAL A 31 4.124 8.638 0.166 1.00 25.00 H new ATOM 0 HB VAL A 31 3.857 5.666 0.370 1.00 25.00 H new ATOM 0 HG11 VAL A 31 5.901 5.952 1.755 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.068 6.733 0.165 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.741 7.718 1.610 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.694 5.756 2.828 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.445 7.516 2.740 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.238 6.410 2.041 1.00 25.00 H new ATOM 447 N GLY A 32 4.642 7.620 -2.134 1.00 25.00 N ATOM 448 CA GLY A 32 4.848 7.090 -3.465 1.00 25.00 C ATOM 449 C GLY A 32 5.129 5.606 -3.340 1.00 25.00 C ATOM 450 O GLY A 32 5.729 5.172 -2.355 1.00 25.00 O ATOM 0 H GLY A 32 5.370 8.251 -1.800 1.00 25.00 H new ATOM 0 HA2 GLY A 32 3.967 7.260 -4.084 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.682 7.596 -3.952 1.00 25.00 H new ATOM 454 N LEU A 33 4.704 4.829 -4.322 1.00 25.00 N ATOM 455 CA LEU A 33 4.969 3.393 -4.351 1.00 25.00 C ATOM 456 C LEU A 33 6.429 3.193 -4.737 1.00 25.00 C ATOM 457 O LEU A 33 6.942 3.935 -5.570 1.00 25.00 O ATOM 458 CB LEU A 33 4.074 2.745 -5.414 1.00 25.00 C ATOM 459 CG LEU A 33 4.228 1.236 -5.667 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.816 0.432 -4.449 1.00 25.00 C ATOM 461 CD2 LEU A 33 3.375 0.841 -6.864 1.00 25.00 C ATOM 0 H LEU A 33 4.168 5.170 -5.120 1.00 25.00 H new ATOM 0 HA LEU A 33 4.766 2.943 -3.379 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.037 2.933 -5.136 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.250 3.261 -6.358 1.00 25.00 H new ATOM 0 HG LEU A 33 5.277 1.020 -5.871 1.00 25.00 H new ATOM 0 HD11 LEU A 33 3.935 -0.631 -4.657 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.443 0.708 -3.601 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.773 0.640 -4.211 1.00 25.00 H new ATOM 0 HD21 LEU A 33 3.480 -0.228 -7.049 1.00 25.00 H new ATOM 0 HD22 LEU A 33 2.330 1.073 -6.658 1.00 25.00 H new ATOM 0 HD23 LEU A 33 3.703 1.395 -7.743 1.00 25.00 H new ATOM 473 N ASP A 34 7.084 2.185 -4.177 1.00 25.00 N ATOM 474 CA ASP A 34 8.437 1.846 -4.617 1.00 25.00 C ATOM 475 C ASP A 34 8.490 0.394 -5.091 1.00 25.00 C ATOM 476 O ASP A 34 8.771 0.124 -6.253 1.00 25.00 O ATOM 477 CB ASP A 34 9.406 2.059 -3.449 1.00 25.00 C ATOM 478 CG ASP A 34 10.831 2.295 -3.902 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.418 1.425 -4.565 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.378 3.367 -3.568 1.00 25.00 O ATOM 0 H ASP A 34 6.713 1.596 -3.432 1.00 25.00 H new ATOM 0 HA ASP A 34 8.723 2.487 -5.451 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.072 2.911 -2.857 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.377 1.187 -2.796 1.00 25.00 H new ATOM 485 N HIS A 35 8.151 -0.537 -4.206 1.00 25.00 N ATOM 486 CA HIS A 35 8.031 -1.955 -4.571 1.00 25.00 C ATOM 487 C HIS A 35 6.604 -2.463 -4.468 1.00 25.00 C ATOM 488 O HIS A 35 5.876 -2.069 -3.554 1.00 25.00 O ATOM 489 CB HIS A 35 8.920 -2.852 -3.695 1.00 25.00 C ATOM 490 CG HIS A 35 10.048 -2.132 -3.025 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.319 -2.238 -1.659 1.00 25.00 N ATOM 492 CD2 HIS A 35 10.997 -1.280 -3.498 1.00 25.00 C ATOM 493 CE1 HIS A 35 11.356 -1.463 -1.367 1.00 25.00 C ATOM 494 NE2 HIS A 35 11.776 -0.880 -2.459 1.00 25.00 N ATOM 0 H HIS A 35 7.952 -0.340 -3.225 1.00 25.00 H new ATOM 0 HA HIS A 35 8.359 -2.010 -5.609 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.301 -3.324 -2.932 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.330 -3.652 -4.312 1.00 25.00 H new ATOM 0 HD1 HIS A 35 9.804 -2.816 -0.995 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.112 -0.973 -4.527 1.00 25.00 H new ATOM 0 HE1 HIS A 35 11.785 -1.334 -0.384 1.00 25.00 H new ATOM 502 N GLU A 36 6.279 -3.478 -5.252 1.00 25.00 N ATOM 503 CA GLU A 36 5.124 -4.310 -4.942 1.00 25.00 C ATOM 504 C GLU A 36 5.745 -5.322 -3.980 1.00 25.00 C ATOM 505 O GLU A 36 6.931 -5.623 -4.096 1.00 25.00 O ATOM 506 CB GLU A 36 4.575 -5.014 -6.182 1.00 25.00 C ATOM 507 CG GLU A 36 3.806 -4.095 -7.122 1.00 25.00 C ATOM 508 CD GLU A 36 2.543 -3.551 -6.504 1.00 25.00 C ATOM 509 OE1 GLU A 36 1.720 -4.466 -6.091 1.00 25.00 O ATOM 510 OE2 GLU A 36 2.315 -2.384 -6.393 1.00 25.00 O ATOM 0 H GLU A 36 6.788 -3.744 -6.095 1.00 25.00 H new ATOM 0 HA GLU A 36 4.276 -3.753 -4.543 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.403 -5.466 -6.728 1.00 25.00 H new ATOM 0 HB3 GLU A 36 3.920 -5.826 -5.867 1.00 25.00 H new ATOM 0 HG2 GLU A 36 4.448 -3.265 -7.416 1.00 25.00 H new ATOM 0 HG3 GLU A 36 3.554 -4.641 -8.031 1.00 25.00 H new ATOM 517 N GLY A 37 4.978 -5.820 -3.031 1.00 25.00 N ATOM 518 CA GLY A 37 5.519 -6.726 -2.032 1.00 25.00 C ATOM 519 C GLY A 37 5.797 -5.990 -0.738 1.00 25.00 C ATOM 520 O GLY A 37 6.009 -4.780 -0.730 1.00 25.00 O ATOM 0 H GLY A 37 3.984 -5.616 -2.929 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.815 -7.538 -1.851 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.438 -7.179 -2.404 1.00 25.00 H new ATOM 524 N GLU A 38 5.750 -6.712 0.369 1.00 25.00 N ATOM 525 CA GLU A 38 5.924 -6.108 1.690 1.00 25.00 C ATOM 526 C GLU A 38 7.396 -5.942 2.073 1.00 25.00 C ATOM 527 O GLU A 38 8.241 -6.739 1.680 1.00 25.00 O ATOM 528 CB GLU A 38 5.220 -6.960 2.766 1.00 25.00 C ATOM 529 CG GLU A 38 5.125 -8.465 2.463 1.00 25.00 C ATOM 530 CD GLU A 38 4.576 -9.258 3.620 1.00 25.00 C ATOM 531 OE1 GLU A 38 5.151 -9.008 4.747 1.00 25.00 O ATOM 532 OE2 GLU A 38 3.687 -10.056 3.508 1.00 25.00 O ATOM 0 H GLU A 38 5.593 -7.720 0.385 1.00 25.00 H new ATOM 0 HA GLU A 38 5.476 -5.116 1.638 1.00 25.00 H new ATOM 0 HB2 GLU A 38 5.749 -6.830 3.710 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.212 -6.572 2.909 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.490 -8.616 1.590 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.115 -8.843 2.206 1.00 25.00 H new ATOM 539 N CYS A 39 7.665 -4.944 2.900 1.00 25.00 N ATOM 540 CA CYS A 39 8.977 -4.734 3.514 1.00 25.00 C ATOM 541 C CYS A 39 8.807 -5.102 4.990 1.00 25.00 C ATOM 542 O CYS A 39 7.702 -5.475 5.412 1.00 25.00 O ATOM 543 CB CYS A 39 9.411 -3.263 3.392 1.00 25.00 C ATOM 544 SG CYS A 39 9.860 -2.740 1.712 1.00 25.00 S ATOM 0 H CYS A 39 6.973 -4.245 3.170 1.00 25.00 H new ATOM 0 HA CYS A 39 9.741 -5.337 3.024 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.601 -2.629 3.751 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.263 -3.094 4.050 1.00 25.00 H new