USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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 120:sc= 0.4 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= 0.353 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.87! K(o=-6.7!,f=-9.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.56 K(o=-6.7,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.242 X(o=-0.24,f=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ 131:sc= -0.73 (180deg=-1.16) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.431 K(o=-0.43,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc= -1.09 K(o=-1.1,f=-5.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.185 F(o=-1.2,f=-0.19) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.68 X(o=-1.7,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.246 -3.566 -2.271 1.00 0.00 N ATOM 136 CA TYR A 13 -1.932 -2.949 -2.136 1.00 0.00 C ATOM 137 C TYR A 13 -0.866 -3.997 -1.829 1.00 0.00 C ATOM 138 O TYR A 13 -0.900 -4.648 -0.785 1.00 0.00 O ATOM 139 CB TYR A 13 -1.954 -1.890 -1.032 1.00 0.00 C ATOM 140 CG TYR A 13 -3.054 -0.866 -1.197 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.899 0.219 -2.050 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.250 -0.985 -0.500 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.901 1.157 -2.203 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.259 -0.053 -0.647 1.00 0.00 C ATOM 145 CZ TYR A 13 -5.079 1.017 -1.499 1.00 0.00 C ATOM 146 OH TYR A 13 -6.081 1.948 -1.650 1.00 0.00 O ATOM 0 HA TYR A 13 -1.684 -2.472 -3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.071 -2.385 -0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.992 -1.378 -1.012 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.978 0.331 -2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.393 -1.821 0.169 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.763 1.995 -2.870 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.183 -0.161 -0.098 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.843 1.703 -1.085 1.00 0.00 H new ATOM 156 N LYS A 14 0.081 -4.154 -2.748 1.00 0.00 N ATOM 157 CA LYS A 14 1.159 -5.121 -2.578 1.00 0.00 C ATOM 158 C LYS A 14 2.473 -4.572 -3.126 1.00 0.00 C ATOM 159 O LYS A 14 2.526 -4.064 -4.246 1.00 0.00 O ATOM 160 CB LYS A 14 0.810 -6.434 -3.282 1.00 0.00 C ATOM 161 CG LYS A 14 2.013 -7.323 -3.542 1.00 0.00 C ATOM 162 CD LYS A 14 2.644 -7.027 -4.892 1.00 0.00 C ATOM 163 CE LYS A 14 3.457 -8.209 -5.399 1.00 0.00 C ATOM 164 NZ LYS A 14 2.611 -9.187 -6.137 1.00 0.00 N ATOM 0 H LYS A 14 0.124 -3.624 -3.618 1.00 0.00 H new ATOM 0 HA LYS A 14 1.280 -5.309 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.089 -6.981 -2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.323 -6.209 -4.231 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.752 -7.176 -2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.709 -8.369 -3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.864 -6.784 -5.614 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.287 -6.150 -4.810 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.252 -7.850 -6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.938 -8.707 -4.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.201 -9.977 -6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.868 -9.549 -5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.172 -8.718 -6.955 1.00 0.00 H new ATOM 178 N CYS A 15 3.531 -4.679 -2.329 1.00 0.00 N ATOM 179 CA CYS A 15 4.845 -4.194 -2.734 1.00 0.00 C ATOM 180 C CYS A 15 5.433 -5.072 -3.835 1.00 0.00 C ATOM 181 O CYS A 15 5.448 -6.297 -3.724 1.00 0.00 O ATOM 182 CB CYS A 15 5.792 -4.162 -1.532 1.00 0.00 C ATOM 183 SG CYS A 15 7.531 -3.834 -1.964 1.00 0.00 S ATOM 0 H CYS A 15 3.504 -5.097 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 15 4.728 -3.183 -3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.451 -3.396 -0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.732 -5.117 -1.010 1.00 0.00 H new ATOM 0 HG CYS A 15 7.928 -2.748 -1.370 1.00 0.00 H new ATOM 188 N ASN A 16 5.917 -4.436 -4.896 1.00 0.00 N ATOM 189 CA ASN A 16 6.506 -5.158 -6.018 1.00 0.00 C ATOM 190 C ASN A 16 8.015 -5.300 -5.841 1.00 0.00 C ATOM 191 O ASN A 16 8.653 -6.116 -6.506 1.00 0.00 O ATOM 192 CB ASN A 16 6.201 -4.437 -7.332 1.00 0.00 C ATOM 193 CG ASN A 16 7.153 -4.834 -8.444 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.044 -4.069 -8.815 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.969 -6.034 -8.981 1.00 0.00 N ATOM 0 H ASN A 16 5.913 -3.422 -5.003 1.00 0.00 H new ATOM 0 HA ASN A 16 6.066 -6.155 -6.048 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.178 -4.659 -7.636 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.260 -3.360 -7.174 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.579 -6.355 -9.733 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.218 -6.635 -8.642 1.00 0.00 H new ATOM 202 N GLU A 17 8.578 -4.501 -4.940 1.00 0.00 N ATOM 203 CA GLU A 17 10.011 -4.539 -4.677 1.00 0.00 C ATOM 204 C GLU A 17 10.426 -5.895 -4.113 1.00 0.00 C ATOM 205 O GLU A 17 11.293 -6.571 -4.667 1.00 0.00 O ATOM 206 CB GLU A 17 10.402 -3.427 -3.700 1.00 0.00 C ATOM 207 CG GLU A 17 11.860 -3.013 -3.801 1.00 0.00 C ATOM 208 CD GLU A 17 12.808 -4.195 -3.733 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.568 -5.103 -2.910 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.791 -4.211 -4.503 1.00 0.00 O ATOM 0 H GLU A 17 8.064 -3.820 -4.381 1.00 0.00 H new ATOM 0 HA GLU A 17 10.532 -4.384 -5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.772 -2.556 -3.883 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.197 -3.760 -2.683 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.018 -2.479 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.093 -2.318 -2.994 1.00 0.00 H new ATOM 217 N CYS A 18 9.801 -6.286 -3.008 1.00 0.00 N ATOM 218 CA CYS A 18 10.104 -7.560 -2.367 1.00 0.00 C ATOM 219 C CYS A 18 8.930 -8.526 -2.497 1.00 0.00 C ATOM 220 O CYS A 18 9.120 -9.732 -2.651 1.00 0.00 O ATOM 221 CB CYS A 18 10.441 -7.345 -0.890 1.00 0.00 C ATOM 222 SG CYS A 18 9.105 -6.565 0.071 1.00 0.00 S ATOM 0 H CYS A 18 9.081 -5.738 -2.537 1.00 0.00 H new ATOM 0 HA CYS A 18 10.968 -7.995 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.684 -8.308 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.335 -6.725 -0.819 1.00 0.00 H new ATOM 0 HG CYS A 18 8.560 -5.618 -0.633 1.00 0.00 H new ATOM 227 N GLY A 19 7.717 -7.987 -2.432 1.00 0.00 N ATOM 228 CA GLY A 19 6.530 -8.815 -2.544 1.00 0.00 C ATOM 229 C GLY A 19 5.692 -8.801 -1.282 1.00 0.00 C ATOM 230 O GLY A 19 4.895 -9.709 -1.046 1.00 0.00 O ATOM 0 H GLY A 19 7.535 -6.992 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.926 -8.467 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.826 -9.840 -2.769 1.00 0.00 H new ATOM 234 N LYS A 20 5.872 -7.768 -0.466 1.00 0.00 N ATOM 235 CA LYS A 20 5.126 -7.637 0.781 1.00 0.00 C ATOM 236 C LYS A 20 3.636 -7.466 0.508 1.00 0.00 C ATOM 237 O LYS A 20 3.189 -7.556 -0.636 1.00 0.00 O ATOM 238 CB LYS A 20 5.648 -6.447 1.589 1.00 0.00 C ATOM 239 CG LYS A 20 6.709 -6.823 2.609 1.00 0.00 C ATOM 240 CD LYS A 20 6.091 -7.183 3.949 1.00 0.00 C ATOM 241 CE LYS A 20 5.412 -8.544 3.902 1.00 0.00 C ATOM 242 NZ LYS A 20 6.341 -9.612 3.440 1.00 0.00 N ATOM 0 H LYS A 20 6.529 -7.008 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 20 5.269 -8.550 1.358 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.061 -5.706 0.904 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.812 -5.974 2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.290 -7.667 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.402 -5.991 2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.864 -7.187 4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.364 -6.422 4.232 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.034 -8.795 4.893 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.551 -8.498 3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.291 -10.421 4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.069 -9.919 2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.313 -9.243 3.421 1.00 0.00 H new ATOM 256 N VAL A 21 2.870 -7.216 1.565 1.00 0.00 N ATOM 257 CA VAL A 21 1.429 -7.029 1.439 1.00 0.00 C ATOM 258 C VAL A 21 0.873 -6.234 2.614 1.00 0.00 C ATOM 259 O VAL A 21 1.254 -6.456 3.764 1.00 0.00 O ATOM 260 CB VAL A 21 0.693 -8.379 1.352 1.00 0.00 C ATOM 261 CG1 VAL A 21 -0.812 -8.166 1.314 1.00 0.00 C ATOM 262 CG2 VAL A 21 1.160 -9.163 0.135 1.00 0.00 C ATOM 0 H VAL A 21 3.223 -7.138 2.519 1.00 0.00 H new ATOM 0 HA VAL A 21 1.262 -6.473 0.517 1.00 0.00 H new ATOM 0 HB VAL A 21 0.931 -8.960 2.243 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.315 -9.131 1.253 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.129 -7.649 2.219 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.073 -7.565 0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.630 -10.114 0.089 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.954 -8.589 -0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.231 -9.348 0.211 1.00 0.00 H new ATOM 272 N PHE A 22 -0.031 -5.306 2.319 1.00 0.00 N ATOM 273 CA PHE A 22 -0.640 -4.476 3.352 1.00 0.00 C ATOM 274 C PHE A 22 -2.128 -4.273 3.080 1.00 0.00 C ATOM 275 O PHE A 22 -2.649 -4.710 2.053 1.00 0.00 O ATOM 276 CB PHE A 22 0.065 -3.120 3.429 1.00 0.00 C ATOM 277 CG PHE A 22 1.563 -3.223 3.435 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.275 -3.240 2.246 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.260 -3.304 4.630 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.654 -3.335 2.248 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.639 -3.398 4.638 1.00 0.00 C ATOM 282 CZ PHE A 22 4.337 -3.415 3.446 1.00 0.00 C ATOM 0 H PHE A 22 -0.358 -5.110 1.373 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.530 -4.990 4.307 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.246 -2.509 2.581 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.259 -2.602 4.331 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.746 -3.178 1.306 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.720 -3.294 5.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.197 -3.347 1.314 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.171 -3.458 5.576 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.414 -3.491 3.451 1.00 0.00 H new ATOM 292 N THR A 23 -2.808 -3.608 4.008 1.00 0.00 N ATOM 293 CA THR A 23 -4.236 -3.348 3.870 1.00 0.00 C ATOM 294 C THR A 23 -4.491 -1.932 3.369 1.00 0.00 C ATOM 295 O THR A 23 -5.264 -1.725 2.434 1.00 0.00 O ATOM 296 CB THR A 23 -4.974 -3.548 5.207 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.673 -4.841 5.745 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.478 -3.409 5.021 1.00 0.00 C ATOM 0 H THR A 23 -2.393 -3.239 4.864 1.00 0.00 H new ATOM 0 HA THR A 23 -4.619 -4.062 3.141 1.00 0.00 H new ATOM 0 HB THR A 23 -4.636 -2.778 5.901 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.145 -4.959 6.596 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.978 -3.554 5.979 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.707 -2.414 4.639 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.828 -4.159 4.312 1.00 0.00 H new ATOM 306 N GLN A 24 -3.836 -0.960 3.996 1.00 0.00 N ATOM 307 CA GLN A 24 -3.994 0.438 3.611 1.00 0.00 C ATOM 308 C GLN A 24 -2.791 0.920 2.807 1.00 0.00 C ATOM 309 O GLN A 24 -1.681 0.416 2.970 1.00 0.00 O ATOM 310 CB GLN A 24 -4.175 1.313 4.853 1.00 0.00 C ATOM 311 CG GLN A 24 -5.395 0.945 5.683 1.00 0.00 C ATOM 312 CD GLN A 24 -6.670 0.909 4.862 1.00 0.00 C ATOM 313 OE1 GLN A 24 -7.350 -0.115 4.795 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.001 2.031 4.233 1.00 0.00 N ATOM 0 H GLN A 24 -3.192 -1.114 4.772 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.883 0.518 2.985 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.284 1.234 5.476 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.256 2.355 4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.236 -0.030 6.143 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.509 1.665 6.493 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.408 2.857 4.316 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.848 2.067 3.667 1.00 0.00 H new ATOM 323 N ASN A 25 -3.020 1.899 1.938 1.00 0.00 N ATOM 324 CA ASN A 25 -1.955 2.449 1.107 1.00 0.00 C ATOM 325 C ASN A 25 -0.831 3.016 1.969 1.00 0.00 C ATOM 326 O ASN A 25 0.339 2.684 1.779 1.00 0.00 O ATOM 327 CB ASN A 25 -2.508 3.539 0.188 1.00 0.00 C ATOM 328 CG ASN A 25 -3.122 4.691 0.961 1.00 0.00 C ATOM 329 OD1 ASN A 25 -3.929 4.485 1.868 1.00 0.00 O ATOM 330 ND2 ASN A 25 -2.741 5.912 0.604 1.00 0.00 N ATOM 0 H ASN A 25 -3.934 2.328 1.791 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.550 1.641 0.498 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.706 3.917 -0.446 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.260 3.107 -0.472 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.120 6.726 1.088 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.069 6.036 -0.154 1.00 0.00 H new ATOM 337 N SER A 26 -1.195 3.875 2.916 1.00 0.00 N ATOM 338 CA SER A 26 -0.217 4.491 3.805 1.00 0.00 C ATOM 339 C SER A 26 0.844 3.481 4.231 1.00 0.00 C ATOM 340 O SER A 26 2.031 3.800 4.295 1.00 0.00 O ATOM 341 CB SER A 26 -0.912 5.068 5.040 1.00 0.00 C ATOM 342 OG SER A 26 -1.484 6.334 4.759 1.00 0.00 O ATOM 0 H SER A 26 -2.159 4.160 3.087 1.00 0.00 H new ATOM 0 HA SER A 26 0.273 5.298 3.261 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.688 4.382 5.378 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.194 5.163 5.854 1.00 0.00 H new ATOM 0 HG SER A 26 -1.923 6.680 5.564 1.00 0.00 H new ATOM 348 N HIS A 27 0.406 2.259 4.520 1.00 0.00 N ATOM 349 CA HIS A 27 1.318 1.200 4.939 1.00 0.00 C ATOM 350 C HIS A 27 2.335 0.895 3.844 1.00 0.00 C ATOM 351 O HIS A 27 3.536 0.807 4.105 1.00 0.00 O ATOM 352 CB HIS A 27 0.535 -0.065 5.291 1.00 0.00 C ATOM 353 CG HIS A 27 -0.444 0.128 6.409 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.009 1.252 6.906 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.949 -0.916 7.155 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.838 0.871 7.933 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.784 -0.442 8.062 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.573 1.978 4.472 1.00 0.00 H new ATOM 0 HA HIS A 27 1.855 1.544 5.823 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.000 -0.409 4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.237 -0.852 5.566 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.701 -1.958 7.019 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.437 1.537 8.537 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.300 -0.996 8.746 1.00 0.00 H new ATOM 365 N LEU A 28 1.848 0.733 2.619 1.00 0.00 N ATOM 366 CA LEU A 28 2.716 0.437 1.484 1.00 0.00 C ATOM 367 C LEU A 28 3.640 1.612 1.183 1.00 0.00 C ATOM 368 O LEU A 28 4.853 1.528 1.378 1.00 0.00 O ATOM 369 CB LEU A 28 1.876 0.104 0.249 1.00 0.00 C ATOM 370 CG LEU A 28 2.656 -0.192 -1.032 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.454 -1.479 -0.886 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.712 -0.280 -2.223 1.00 0.00 C ATOM 0 H LEU A 28 0.857 0.801 2.386 1.00 0.00 H new ATOM 0 HA LEU A 28 3.330 -0.426 1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.254 -0.761 0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.203 0.939 0.056 1.00 0.00 H new ATOM 0 HG LEU A 28 3.354 0.627 -1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.003 -1.673 -1.808 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.157 -1.379 -0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.775 -2.308 -0.687 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.284 -0.491 -3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.989 -1.079 -2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.185 0.667 -2.340 1.00 0.00 H new ATOM 384 N THR A 29 3.058 2.709 0.708 1.00 0.00 N ATOM 385 CA THR A 29 3.829 3.902 0.382 1.00 0.00 C ATOM 386 C THR A 29 4.898 4.172 1.434 1.00 0.00 C ATOM 387 O THR A 29 5.911 4.811 1.154 1.00 0.00 O ATOM 388 CB THR A 29 2.922 5.141 0.259 1.00 0.00 C ATOM 389 OG1 THR A 29 3.697 6.280 -0.130 1.00 0.00 O ATOM 390 CG2 THR A 29 2.216 5.428 1.576 1.00 0.00 C ATOM 0 H THR A 29 2.056 2.796 0.541 1.00 0.00 H new ATOM 0 HA THR A 29 4.309 3.714 -0.579 1.00 0.00 H new ATOM 0 HB THR A 29 2.169 4.938 -0.502 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.112 7.063 -0.207 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.581 6.307 1.465 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.603 4.571 1.855 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.957 5.612 2.354 1.00 0.00 H new ATOM 398 N ASN A 30 4.665 3.679 2.647 1.00 0.00 N ATOM 399 CA ASN A 30 5.610 3.867 3.742 1.00 0.00 C ATOM 400 C ASN A 30 6.639 2.741 3.772 1.00 0.00 C ATOM 401 O ASN A 30 7.812 2.965 4.074 1.00 0.00 O ATOM 402 CB ASN A 30 4.867 3.931 5.078 1.00 0.00 C ATOM 403 CG ASN A 30 4.290 5.306 5.354 1.00 0.00 C ATOM 404 OD1 ASN A 30 4.876 6.323 4.983 1.00 0.00 O ATOM 405 ND2 ASN A 30 3.136 5.342 6.009 1.00 0.00 N ATOM 0 H ASN A 30 3.831 3.147 2.896 1.00 0.00 H new ATOM 0 HA ASN A 30 6.134 4.809 3.580 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.062 3.196 5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.549 3.658 5.883 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.699 6.238 6.224 1.00 0.00 H new ATOM 0 HD22 ASN A 30 2.686 4.473 6.297 1.00 0.00 H new ATOM 412 N HIS A 31 6.192 1.530 3.458 1.00 0.00 N ATOM 413 CA HIS A 31 7.074 0.368 3.448 1.00 0.00 C ATOM 414 C HIS A 31 8.264 0.597 2.521 1.00 0.00 C ATOM 415 O HIS A 31 9.394 0.235 2.846 1.00 0.00 O ATOM 416 CB HIS A 31 6.305 -0.879 3.010 1.00 0.00 C ATOM 417 CG HIS A 31 7.190 -2.017 2.604 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.698 -2.932 3.501 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.655 -2.386 1.388 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.440 -3.814 2.855 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.429 -3.505 1.570 1.00 0.00 N ATOM 0 H HIS A 31 5.224 1.327 3.207 1.00 0.00 H new ATOM 0 HA HIS A 31 7.448 0.218 4.461 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.661 -1.204 3.827 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.654 -0.620 2.175 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.454 -1.892 0.449 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.966 -4.645 3.301 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.916 -4.015 0.833 1.00 0.00 H new ATOM 429 N TRP A 32 8.001 1.200 1.367 1.00 0.00 N ATOM 430 CA TRP A 32 9.050 1.476 0.393 1.00 0.00 C ATOM 431 C TRP A 32 10.258 2.123 1.063 1.00 0.00 C ATOM 432 O TRP A 32 11.364 2.102 0.522 1.00 0.00 O ATOM 433 CB TRP A 32 8.519 2.386 -0.716 1.00 0.00 C ATOM 434 CG TRP A 32 7.914 1.634 -1.863 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.749 0.921 -1.852 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.446 1.518 -3.187 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.525 0.369 -3.091 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.550 0.721 -3.927 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.590 2.011 -3.820 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.766 0.408 -5.266 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.803 1.698 -5.149 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.895 0.904 -5.861 1.00 0.00 C ATOM 0 H TRP A 32 7.071 1.507 1.083 1.00 0.00 H new ATOM 0 HA TRP A 32 9.364 0.528 -0.044 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.771 3.059 -0.297 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.334 3.007 -1.088 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.100 0.808 -0.996 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.724 -0.209 -3.346 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.295 2.626 -3.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 7.067 -0.205 -5.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.685 2.072 -5.647 1.00 0.00 H new ATOM 0 HH2 TRP A 32 9.089 0.679 -6.899 1.00 0.00 H new ATOM 453 N ARG A 33 10.039 2.697 2.241 1.00 0.00 N ATOM 454 CA ARG A 33 11.110 3.351 2.984 1.00 0.00 C ATOM 455 C ARG A 33 12.290 2.404 3.182 1.00 0.00 C ATOM 456 O ARG A 33 13.408 2.693 2.755 1.00 0.00 O ATOM 457 CB ARG A 33 10.596 3.834 4.341 1.00 0.00 C ATOM 458 CG ARG A 33 9.824 5.141 4.269 1.00 0.00 C ATOM 459 CD ARG A 33 9.776 5.835 5.622 1.00 0.00 C ATOM 460 NE ARG A 33 10.913 6.729 5.819 1.00 0.00 N ATOM 461 CZ ARG A 33 11.036 7.906 5.215 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.096 8.329 4.381 1.00 0.00 N ATOM 463 NH2 ARG A 33 12.101 8.664 5.446 1.00 0.00 N ATOM 0 H ARG A 33 9.129 2.723 2.702 1.00 0.00 H new ATOM 0 HA ARG A 33 11.449 4.210 2.405 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.954 3.066 4.771 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.442 3.958 5.017 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.290 5.800 3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.809 4.947 3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.850 6.403 5.705 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.763 5.086 6.413 1.00 0.00 H new ATOM 0 HE ARG A 33 11.654 6.434 6.455 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.275 7.750 4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.193 9.233 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.826 8.343 6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.194 9.567 4.982 1.00 0.00 H new ATOM 477 N ILE A 34 12.033 1.274 3.832 1.00 0.00 N ATOM 478 CA ILE A 34 13.073 0.286 4.087 1.00 0.00 C ATOM 479 C ILE A 34 13.802 -0.088 2.800 1.00 0.00 C ATOM 480 O ILE A 34 14.932 -0.578 2.834 1.00 0.00 O ATOM 481 CB ILE A 34 12.494 -0.991 4.725 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.581 -1.714 3.732 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.735 -0.648 5.998 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.547 -3.214 3.925 1.00 0.00 C ATOM 0 H ILE A 34 11.113 1.020 4.192 1.00 0.00 H new ATOM 0 HA ILE A 34 13.777 0.742 4.783 1.00 0.00 H new ATOM 0 HB ILE A 34 13.317 -1.657 4.984 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.569 -1.320 3.828 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.914 -1.494 2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.331 -1.560 6.438 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.411 -0.171 6.708 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.918 0.033 5.762 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.880 -3.661 3.187 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.551 -3.620 3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.185 -3.444 4.927 1.00 0.00 H new ATOM 496 N HIS A 35 13.149 0.147 1.667 1.00 0.00 N ATOM 497 CA HIS A 35 13.736 -0.163 0.368 1.00 0.00 C ATOM 498 C HIS A 35 14.586 1.000 -0.135 1.00 0.00 C ATOM 499 O HIS A 35 15.561 0.802 -0.862 1.00 0.00 O ATOM 500 CB HIS A 35 12.639 -0.485 -0.647 1.00 0.00 C ATOM 501 CG HIS A 35 12.013 -1.830 -0.447 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.668 -2.882 0.158 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.784 -2.293 -0.774 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.869 -3.934 0.194 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.719 -3.602 -0.365 1.00 0.00 N ATOM 0 H HIS A 35 12.213 0.551 1.622 1.00 0.00 H new ATOM 0 HA HIS A 35 14.379 -1.035 0.486 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.864 0.279 -0.587 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.059 -0.435 -1.652 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.621 -2.853 0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.000 -1.736 -1.265 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.114 -4.900 0.609 1.00 0.00 H new