USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 179 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 15 CYS SG : rot 163:sc= -0.341 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.0769 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 157:sc= -0.848 (180deg=-1.74) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -1.33 K(o=-3.7,f=-6.6) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.28 K(o=-3.7,f=-7.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 177:sc= -0.644 (180deg=-0.667) USER MOD Single : A 16 ASN : amide:sc= -0.114 K(o=-0.11,f=-1.5!) USER MOD Single : A 23 THR OG1 : rot -52:sc= 0.718 USER MOD Single : A 24 GLN : amide:sc= -0.0017 X(o=-0.0017,f=-0.29) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.644 F(o=-1.8!,f=-0.64) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.804 F(o=-1.8!,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -10.755 -5.191 -2.906 1.00 0.00 N ATOM 146 CA TYR A 13 -10.132 -4.049 -2.246 1.00 0.00 C ATOM 147 C TYR A 13 -9.447 -3.140 -3.261 1.00 0.00 C ATOM 148 O TYR A 13 -8.397 -3.478 -3.807 1.00 0.00 O ATOM 149 CB TYR A 13 -9.117 -4.527 -1.205 1.00 0.00 C ATOM 150 CG TYR A 13 -9.655 -5.596 -0.282 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.370 -5.260 0.861 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.446 -6.943 -0.551 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.862 -6.234 1.708 1.00 0.00 C ATOM 154 CE2 TYR A 13 -9.936 -7.924 0.290 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.643 -7.564 1.418 1.00 0.00 C ATOM 156 OH TYR A 13 -11.131 -8.538 2.259 1.00 0.00 O ATOM 0 HA TYR A 13 -10.915 -3.479 -1.746 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.236 -4.912 -1.719 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.791 -3.674 -0.609 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.544 -4.219 1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.891 -7.228 -1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.415 -5.955 2.593 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.766 -8.967 0.065 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.891 -9.422 1.910 1.00 0.00 H new ATOM 166 N LYS A 14 -10.049 -1.981 -3.509 1.00 0.00 N ATOM 167 CA LYS A 14 -9.499 -1.020 -4.456 1.00 0.00 C ATOM 168 C LYS A 14 -8.853 0.154 -3.727 1.00 0.00 C ATOM 169 O LYS A 14 -9.331 0.584 -2.677 1.00 0.00 O ATOM 170 CB LYS A 14 -10.597 -0.510 -5.393 1.00 0.00 C ATOM 171 CG LYS A 14 -10.138 0.604 -6.317 1.00 0.00 C ATOM 172 CD LYS A 14 -11.318 1.353 -6.916 1.00 0.00 C ATOM 173 CE LYS A 14 -10.859 2.529 -7.764 1.00 0.00 C ATOM 174 NZ LYS A 14 -10.553 3.726 -6.933 1.00 0.00 N ATOM 0 H LYS A 14 -10.919 -1.685 -3.066 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.733 -1.526 -5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.965 -1.341 -5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.436 -0.153 -4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.507 1.300 -5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.527 0.186 -7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.910 0.672 -7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.967 1.711 -6.117 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.973 2.244 -8.331 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.634 2.779 -8.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.195 4.489 -7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.418 4.044 -6.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.832 3.482 -6.225 1.00 0.00 H new ATOM 188 N CYS A 15 -7.766 0.669 -4.291 1.00 0.00 N ATOM 189 CA CYS A 15 -7.055 1.794 -3.695 1.00 0.00 C ATOM 190 C CYS A 15 -7.711 3.117 -4.079 1.00 0.00 C ATOM 191 O CYS A 15 -7.913 3.403 -5.259 1.00 0.00 O ATOM 192 CB CYS A 15 -5.591 1.791 -4.139 1.00 0.00 C ATOM 193 SG CYS A 15 -4.528 2.937 -3.202 1.00 0.00 S ATOM 0 H CYS A 15 -7.358 0.325 -5.160 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.100 1.687 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.194 0.781 -4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.543 2.050 -5.197 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.281 2.614 -3.378 1.00 0.00 H new ATOM 198 N ASN A 16 -8.042 3.921 -3.074 1.00 0.00 N ATOM 199 CA ASN A 16 -8.676 5.214 -3.306 1.00 0.00 C ATOM 200 C ASN A 16 -7.640 6.267 -3.687 1.00 0.00 C ATOM 201 O ASN A 16 -7.987 7.397 -4.029 1.00 0.00 O ATOM 202 CB ASN A 16 -9.440 5.662 -2.058 1.00 0.00 C ATOM 203 CG ASN A 16 -10.829 5.059 -1.983 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.450 4.775 -3.007 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.323 4.861 -0.766 1.00 0.00 N ATOM 0 H ASN A 16 -7.882 3.700 -2.091 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.377 5.104 -4.133 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.876 5.380 -1.169 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.518 6.749 -2.054 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.253 4.458 -0.652 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.772 5.112 0.055 1.00 0.00 H new ATOM 212 N GLU A 17 -6.367 5.888 -3.625 1.00 0.00 N ATOM 213 CA GLU A 17 -5.281 6.800 -3.963 1.00 0.00 C ATOM 214 C GLU A 17 -5.006 6.785 -5.464 1.00 0.00 C ATOM 215 O GLU A 17 -4.939 7.835 -6.105 1.00 0.00 O ATOM 216 CB GLU A 17 -4.011 6.423 -3.197 1.00 0.00 C ATOM 217 CG GLU A 17 -4.156 6.530 -1.689 1.00 0.00 C ATOM 218 CD GLU A 17 -4.291 7.964 -1.216 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.522 8.823 -1.697 1.00 0.00 O ATOM 220 OE2 GLU A 17 -5.166 8.228 -0.364 1.00 0.00 O ATOM 0 H GLU A 17 -6.063 4.956 -3.344 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.584 7.807 -3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.731 5.402 -3.455 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.195 7.069 -3.522 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.031 5.963 -1.371 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.289 6.074 -1.211 1.00 0.00 H new ATOM 227 N CYS A 18 -4.848 5.588 -6.019 1.00 0.00 N ATOM 228 CA CYS A 18 -4.579 5.435 -7.444 1.00 0.00 C ATOM 229 C CYS A 18 -5.756 4.768 -8.150 1.00 0.00 C ATOM 230 O CYS A 18 -6.159 5.184 -9.236 1.00 0.00 O ATOM 231 CB CYS A 18 -3.308 4.611 -7.658 1.00 0.00 C ATOM 232 SG CYS A 18 -3.309 3.005 -6.799 1.00 0.00 S ATOM 0 H CYS A 18 -4.902 4.710 -5.503 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.437 6.428 -7.871 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.175 4.439 -8.726 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.450 5.192 -7.319 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.731 3.165 -5.580 1.00 0.00 H new ATOM 237 N GLY A 19 -6.303 3.729 -7.526 1.00 0.00 N ATOM 238 CA GLY A 19 -7.428 3.021 -8.109 1.00 0.00 C ATOM 239 C GLY A 19 -7.117 1.563 -8.380 1.00 0.00 C ATOM 240 O GLY A 19 -7.876 0.875 -9.064 1.00 0.00 O ATOM 0 H GLY A 19 -5.987 3.365 -6.627 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.283 3.088 -7.437 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.716 3.507 -9.041 1.00 0.00 H new ATOM 244 N LYS A 20 -5.998 1.088 -7.844 1.00 0.00 N ATOM 245 CA LYS A 20 -5.587 -0.298 -8.032 1.00 0.00 C ATOM 246 C LYS A 20 -6.571 -1.252 -7.363 1.00 0.00 C ATOM 247 O LYS A 20 -7.551 -0.823 -6.755 1.00 0.00 O ATOM 248 CB LYS A 20 -4.182 -0.516 -7.465 1.00 0.00 C ATOM 249 CG LYS A 20 -3.395 -1.596 -8.188 1.00 0.00 C ATOM 250 CD LYS A 20 -1.902 -1.320 -8.146 1.00 0.00 C ATOM 251 CE LYS A 20 -1.468 -0.426 -9.297 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.932 0.978 -9.115 1.00 0.00 N ATOM 0 H LYS A 20 -5.359 1.643 -7.275 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.576 -0.506 -9.102 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.629 0.422 -7.517 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.262 -0.781 -6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.600 -2.564 -7.731 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.726 -1.656 -9.225 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.645 -0.846 -7.199 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.355 -2.262 -8.189 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.381 -0.441 -9.379 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.864 -0.821 -10.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.326 1.618 -9.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.915 1.064 -9.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.880 1.233 -8.108 1.00 0.00 H new ATOM 266 N VAL A 21 -6.301 -2.549 -7.477 1.00 0.00 N ATOM 267 CA VAL A 21 -7.162 -3.564 -6.881 1.00 0.00 C ATOM 268 C VAL A 21 -6.355 -4.785 -6.452 1.00 0.00 C ATOM 269 O VAL A 21 -5.409 -5.187 -7.129 1.00 0.00 O ATOM 270 CB VAL A 21 -8.265 -4.009 -7.859 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.234 -4.961 -7.173 1.00 0.00 C ATOM 272 CG2 VAL A 21 -8.999 -2.801 -8.420 1.00 0.00 C ATOM 0 H VAL A 21 -5.493 -2.921 -7.976 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.626 -3.112 -6.004 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.798 -4.539 -8.689 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.007 -5.265 -7.879 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.694 -5.841 -6.825 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.696 -4.459 -6.323 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.775 -3.134 -9.109 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.455 -2.241 -7.604 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.294 -2.161 -8.950 1.00 0.00 H new ATOM 282 N PHE A 22 -6.736 -5.371 -5.322 1.00 0.00 N ATOM 283 CA PHE A 22 -6.048 -6.547 -4.801 1.00 0.00 C ATOM 284 C PHE A 22 -7.036 -7.510 -4.149 1.00 0.00 C ATOM 285 O PHE A 22 -7.935 -7.096 -3.417 1.00 0.00 O ATOM 286 CB PHE A 22 -4.979 -6.131 -3.788 1.00 0.00 C ATOM 287 CG PHE A 22 -4.246 -4.878 -4.171 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.801 -3.632 -3.925 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.001 -4.944 -4.776 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.129 -2.477 -4.277 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.324 -3.793 -5.130 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.888 -2.557 -4.879 1.00 0.00 C ATOM 0 H PHE A 22 -7.517 -5.051 -4.749 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.568 -7.057 -5.636 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.449 -5.985 -2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.260 -6.943 -3.676 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.770 -3.563 -3.453 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.554 -5.907 -4.973 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.574 -1.512 -4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.355 -3.859 -5.602 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.360 -1.655 -5.153 1.00 0.00 H new ATOM 302 N THR A 23 -6.862 -8.800 -4.420 1.00 0.00 N ATOM 303 CA THR A 23 -7.737 -9.823 -3.863 1.00 0.00 C ATOM 304 C THR A 23 -7.286 -10.231 -2.465 1.00 0.00 C ATOM 305 O THR A 23 -7.482 -11.372 -2.048 1.00 0.00 O ATOM 306 CB THR A 23 -7.782 -11.074 -4.760 1.00 0.00 C ATOM 307 OG1 THR A 23 -8.795 -11.974 -4.296 1.00 0.00 O ATOM 308 CG2 THR A 23 -6.435 -11.781 -4.770 1.00 0.00 C ATOM 0 H THR A 23 -6.122 -9.161 -5.022 1.00 0.00 H new ATOM 0 HA THR A 23 -8.735 -9.388 -3.808 1.00 0.00 H new ATOM 0 HB THR A 23 -8.016 -10.757 -5.776 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.667 -12.146 -3.340 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.491 -12.661 -5.410 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.671 -11.103 -5.151 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.176 -12.086 -3.756 1.00 0.00 H new ATOM 316 N GLN A 24 -6.681 -9.290 -1.746 1.00 0.00 N ATOM 317 CA GLN A 24 -6.202 -9.553 -0.394 1.00 0.00 C ATOM 318 C GLN A 24 -5.974 -8.250 0.366 1.00 0.00 C ATOM 319 O GLN A 24 -5.020 -7.522 0.096 1.00 0.00 O ATOM 320 CB GLN A 24 -4.907 -10.365 -0.438 1.00 0.00 C ATOM 321 CG GLN A 24 -5.091 -11.775 -0.976 1.00 0.00 C ATOM 322 CD GLN A 24 -3.892 -12.663 -0.707 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.388 -12.722 0.414 1.00 0.00 O ATOM 324 NE2 GLN A 24 -3.429 -13.361 -1.738 1.00 0.00 N ATOM 0 H GLN A 24 -6.511 -8.340 -2.077 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.966 -10.129 0.129 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.180 -9.840 -1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.488 -10.420 0.567 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.977 -12.220 -0.523 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.271 -11.729 -2.050 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.878 -13.282 -2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.625 -13.976 -1.617 1.00 0.00 H new ATOM 333 N ASN A 25 -6.857 -7.963 1.316 1.00 0.00 N ATOM 334 CA ASN A 25 -6.752 -6.746 2.114 1.00 0.00 C ATOM 335 C ASN A 25 -5.296 -6.441 2.451 1.00 0.00 C ATOM 336 O ASN A 25 -4.883 -5.282 2.470 1.00 0.00 O ATOM 337 CB ASN A 25 -7.567 -6.885 3.402 1.00 0.00 C ATOM 338 CG ASN A 25 -7.187 -5.848 4.441 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.049 -6.055 5.094 1.00 0.00 O flip ATOM 340 ND2 ASN A 25 -7.907 -4.873 4.654 1.00 0.00 N flip ATOM 0 H ASN A 25 -7.653 -8.555 1.553 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.151 -5.919 1.526 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.628 -6.791 3.170 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.419 -7.882 3.817 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.773 -4.754 4.128 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.638 -4.184 5.356 1.00 0.00 H new ATOM 347 N SER A 26 -4.523 -7.489 2.717 1.00 0.00 N ATOM 348 CA SER A 26 -3.114 -7.333 3.057 1.00 0.00 C ATOM 349 C SER A 26 -2.330 -6.769 1.876 1.00 0.00 C ATOM 350 O SER A 26 -1.489 -5.884 2.039 1.00 0.00 O ATOM 351 CB SER A 26 -2.519 -8.676 3.484 1.00 0.00 C ATOM 352 OG SER A 26 -2.934 -9.025 4.793 1.00 0.00 O ATOM 0 H SER A 26 -4.849 -8.455 2.704 1.00 0.00 H new ATOM 0 HA SER A 26 -3.041 -6.631 3.888 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.826 -9.452 2.783 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.431 -8.624 3.446 1.00 0.00 H new ATOM 0 HG SER A 26 -2.542 -9.888 5.041 1.00 0.00 H new ATOM 358 N HIS A 27 -2.611 -7.289 0.685 1.00 0.00 N ATOM 359 CA HIS A 27 -1.933 -6.838 -0.525 1.00 0.00 C ATOM 360 C HIS A 27 -2.168 -5.348 -0.756 1.00 0.00 C ATOM 361 O HIS A 27 -1.290 -4.639 -1.250 1.00 0.00 O ATOM 362 CB HIS A 27 -2.418 -7.636 -1.735 1.00 0.00 C ATOM 363 CG HIS A 27 -1.735 -8.959 -1.893 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.744 -10.060 -1.106 1.00 0.00 N flip ATOM 365 CD2 HIS A 27 -0.923 -9.264 -2.965 1.00 0.00 C flip ATOM 366 CE1 HIS A 27 -0.947 -11.001 -1.711 1.00 0.00 C flip ATOM 367 NE2 HIS A 27 -0.464 -10.495 -2.831 1.00 0.00 N flip ATOM 0 H HIS A 27 -3.303 -8.023 0.532 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.863 -7.004 -0.395 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.492 -7.799 -1.645 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.260 -7.045 -2.637 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.698 -8.600 -3.786 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.748 -11.993 -1.333 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.158 -10.974 -3.482 1.00 0.00 H new ATOM 375 N LEU A 28 -3.358 -4.879 -0.397 1.00 0.00 N ATOM 376 CA LEU A 28 -3.709 -3.473 -0.566 1.00 0.00 C ATOM 377 C LEU A 28 -3.042 -2.613 0.502 1.00 0.00 C ATOM 378 O LEU A 28 -2.339 -1.653 0.190 1.00 0.00 O ATOM 379 CB LEU A 28 -5.227 -3.296 -0.506 1.00 0.00 C ATOM 380 CG LEU A 28 -5.730 -1.860 -0.347 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.269 -1.002 -1.515 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.247 -1.836 -0.230 1.00 0.00 C ATOM 0 H LEU A 28 -4.096 -5.451 0.013 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.350 -3.149 -1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.657 -3.712 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.609 -3.888 0.326 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.309 -1.446 0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.636 0.016 -1.386 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.180 -0.993 -1.552 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.661 -1.413 -2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.587 -0.807 -0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.688 -2.268 -1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.554 -2.417 0.640 1.00 0.00 H new ATOM 394 N ALA A 29 -3.266 -2.967 1.764 1.00 0.00 N ATOM 395 CA ALA A 29 -2.684 -2.230 2.878 1.00 0.00 C ATOM 396 C ALA A 29 -1.200 -1.966 2.646 1.00 0.00 C ATOM 397 O ALA A 29 -0.732 -0.835 2.782 1.00 0.00 O ATOM 398 CB ALA A 29 -2.889 -2.992 4.180 1.00 0.00 C ATOM 0 H ALA A 29 -3.846 -3.759 2.039 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.191 -1.268 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.449 -2.430 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.956 -3.125 4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.409 -3.968 4.110 1.00 0.00 H new ATOM 404 N ARG A 30 -0.464 -3.016 2.297 1.00 0.00 N ATOM 405 CA ARG A 30 0.967 -2.897 2.048 1.00 0.00 C ATOM 406 C ARG A 30 1.237 -2.001 0.843 1.00 0.00 C ATOM 407 O ARG A 30 2.218 -1.257 0.817 1.00 0.00 O ATOM 408 CB ARG A 30 1.583 -4.279 1.817 1.00 0.00 C ATOM 409 CG ARG A 30 1.099 -4.956 0.545 1.00 0.00 C ATOM 410 CD ARG A 30 1.667 -6.360 0.411 1.00 0.00 C ATOM 411 NE ARG A 30 1.251 -7.227 1.511 1.00 0.00 N ATOM 412 CZ ARG A 30 1.881 -7.287 2.678 1.00 0.00 C ATOM 413 NH1 ARG A 30 2.950 -6.534 2.898 1.00 0.00 N ATOM 414 NH2 ARG A 30 1.442 -8.100 3.630 1.00 0.00 N ATOM 0 H ARG A 30 -0.835 -3.959 2.180 1.00 0.00 H new ATOM 0 HA ARG A 30 1.426 -2.444 2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.668 -4.182 1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.352 -4.918 2.669 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.010 -5.002 0.547 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.391 -4.360 -0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.342 -6.794 -0.535 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.755 -6.309 0.381 1.00 0.00 H new ATOM 0 HE ARG A 30 0.431 -7.819 1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.290 -5.906 2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.432 -6.582 3.796 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.619 -8.680 3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.927 -8.145 4.526 1.00 0.00 H new ATOM 428 N HIS A 31 0.360 -2.077 -0.153 1.00 0.00 N ATOM 429 CA HIS A 31 0.504 -1.272 -1.361 1.00 0.00 C ATOM 430 C HIS A 31 0.371 0.214 -1.043 1.00 0.00 C ATOM 431 O HIS A 31 1.233 1.015 -1.404 1.00 0.00 O ATOM 432 CB HIS A 31 -0.544 -1.679 -2.398 1.00 0.00 C ATOM 433 CG HIS A 31 -0.969 -0.556 -3.293 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.332 -0.258 -4.480 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.974 0.342 -3.170 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.927 0.777 -5.047 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.926 1.159 -4.273 1.00 0.00 N ATOM 0 H HIS A 31 -0.457 -2.687 -0.148 1.00 0.00 H new ATOM 0 HA HIS A 31 1.498 -1.450 -1.770 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.143 -2.488 -3.009 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.420 -2.073 -1.882 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.472 -0.758 -4.860 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.682 0.405 -2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.644 1.233 -5.984 1.00 0.00 H new ATOM 445 N ARG A 32 -0.715 0.574 -0.366 1.00 0.00 N ATOM 446 CA ARG A 32 -0.961 1.964 -0.002 1.00 0.00 C ATOM 447 C ARG A 32 0.335 2.658 0.406 1.00 0.00 C ATOM 448 O ARG A 32 0.462 3.876 0.291 1.00 0.00 O ATOM 449 CB ARG A 32 -1.974 2.042 1.142 1.00 0.00 C ATOM 450 CG ARG A 32 -3.311 1.394 0.817 1.00 0.00 C ATOM 451 CD ARG A 32 -4.207 1.321 2.043 1.00 0.00 C ATOM 452 NE ARG A 32 -4.659 2.642 2.470 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.657 3.301 1.891 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.303 2.763 0.866 1.00 0.00 N ATOM 455 NH2 ARG A 32 -6.010 4.499 2.337 1.00 0.00 N ATOM 0 H ARG A 32 -1.438 -0.077 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.367 2.475 -0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.551 1.561 2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.140 3.088 1.399 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.811 1.962 0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.145 0.390 0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.072 0.696 1.823 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.666 0.842 2.859 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.182 3.083 3.256 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.034 1.842 0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.069 3.270 0.423 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.515 4.916 3.126 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.776 5.004 1.891 1.00 0.00 H new ATOM 469 N GLY A 33 1.296 1.872 0.882 1.00 0.00 N ATOM 470 CA GLY A 33 2.570 2.428 1.300 1.00 0.00 C ATOM 471 C GLY A 33 3.242 3.228 0.201 1.00 0.00 C ATOM 472 O GLY A 33 3.751 4.322 0.443 1.00 0.00 O ATOM 0 H GLY A 33 1.215 0.861 0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.416 3.068 2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.231 1.619 1.613 1.00 0.00 H new ATOM 476 N ILE A 34 3.245 2.680 -1.010 1.00 0.00 N ATOM 477 CA ILE A 34 3.860 3.349 -2.149 1.00 0.00 C ATOM 478 C ILE A 34 3.381 4.792 -2.263 1.00 0.00 C ATOM 479 O ILE A 34 4.042 5.631 -2.876 1.00 0.00 O ATOM 480 CB ILE A 34 3.555 2.613 -3.467 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.070 2.739 -3.814 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.958 1.150 -3.362 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.796 2.739 -5.302 1.00 0.00 C ATOM 0 H ILE A 34 2.828 1.775 -1.227 1.00 0.00 H new ATOM 0 HA ILE A 34 4.936 3.338 -1.977 1.00 0.00 H new ATOM 0 HB ILE A 34 4.136 3.073 -4.266 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.526 1.915 -3.352 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.681 3.660 -3.381 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.736 0.643 -4.301 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.026 1.081 -3.156 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.401 0.676 -2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.724 2.831 -5.475 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.312 3.579 -5.767 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.155 1.807 -5.738 1.00 0.00 H new ATOM 495 N HIS A 35 2.227 5.076 -1.667 1.00 0.00 N ATOM 496 CA HIS A 35 1.660 6.419 -1.699 1.00 0.00 C ATOM 497 C HIS A 35 2.217 7.272 -0.563 1.00 0.00 C ATOM 498 O HIS A 35 2.713 8.376 -0.786 1.00 0.00 O ATOM 499 CB HIS A 35 0.135 6.354 -1.603 1.00 0.00 C ATOM 500 CG HIS A 35 -0.523 5.854 -2.852 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.546 6.571 -4.029 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.183 4.699 -3.103 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.193 5.880 -4.950 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.590 4.740 -4.414 1.00 0.00 N ATOM 0 H HIS A 35 1.667 4.394 -1.156 1.00 0.00 H new ATOM 0 HA HIS A 35 1.938 6.881 -2.646 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.141 5.705 -0.772 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.249 7.348 -1.373 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.357 3.895 -2.403 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.368 6.194 -5.969 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.114 4.009 -4.895 1.00 0.00 H new