USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 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 26 SER OG : rot 180:sc=-0.00777 USER MOD Set 1.2: A 30 ASN : amide:sc= -0.322 X(o=-0.33,f=-0.23) USER MOD Set 2.1: A 15 CYS SG : rot 165:sc= -1.23 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= -0.909 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.62 K(o=-3.3,f=-8.2) USER MOD Set 2.4: A 35 HIS : no HD1:sc= 0.455 K(o=-3.3,f=-9.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= -0.676 (180deg=-0.892) USER MOD Single : A 16 ASN : amide:sc= -0.0986 K(o=-0.099,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.617 F(o=-2.3,f=-0.62) USER MOD Single : A 25 ASN : amide:sc= -0.876 K(o=-0.88,f=-3.9!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.38 F(o=-2.6!,f=-1.4) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.097 -3.854 -2.388 1.00 0.00 N ATOM 136 CA TYR A 13 -1.935 -3.052 -2.022 1.00 0.00 C ATOM 137 C TYR A 13 -0.724 -3.939 -1.752 1.00 0.00 C ATOM 138 O TYR A 13 -0.472 -4.337 -0.615 1.00 0.00 O ATOM 139 CB TYR A 13 -2.244 -2.202 -0.788 1.00 0.00 C ATOM 140 CG TYR A 13 -3.193 -1.058 -1.063 1.00 0.00 C ATOM 141 CD1 TYR A 13 -3.995 -1.052 -2.198 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.288 0.018 -0.189 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.863 -0.008 -2.454 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.154 1.065 -0.437 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.939 1.048 -1.570 1.00 0.00 C ATOM 146 OH TYR A 13 -5.802 2.090 -1.821 1.00 0.00 O ATOM 0 HA TYR A 13 -1.701 -2.394 -2.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.672 -2.841 -0.015 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.311 -1.802 -0.390 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.939 -1.878 -2.892 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.674 0.036 0.699 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.479 -0.019 -3.341 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.216 1.893 0.254 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.734 2.751 -1.101 1.00 0.00 H new ATOM 156 N LYS A 14 0.024 -4.245 -2.807 1.00 0.00 N ATOM 157 CA LYS A 14 1.211 -5.083 -2.687 1.00 0.00 C ATOM 158 C LYS A 14 2.461 -4.321 -3.115 1.00 0.00 C ATOM 159 O LYS A 14 2.383 -3.361 -3.883 1.00 0.00 O ATOM 160 CB LYS A 14 1.056 -6.347 -3.535 1.00 0.00 C ATOM 161 CG LYS A 14 2.271 -7.258 -3.498 1.00 0.00 C ATOM 162 CD LYS A 14 1.991 -8.590 -4.173 1.00 0.00 C ATOM 163 CE LYS A 14 3.176 -9.536 -4.053 1.00 0.00 C ATOM 164 NZ LYS A 14 3.264 -10.145 -2.697 1.00 0.00 N ATOM 0 H LYS A 14 -0.171 -3.925 -3.756 1.00 0.00 H new ATOM 0 HA LYS A 14 1.320 -5.366 -1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.185 -6.903 -3.188 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.859 -6.059 -4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.109 -6.768 -3.993 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.567 -7.429 -2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.111 -9.049 -3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.761 -8.424 -5.226 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.088 -10.325 -4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.097 -8.994 -4.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.998 -10.882 -2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.508 -9.411 -2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.348 -10.568 -2.446 1.00 0.00 H new ATOM 178 N CYS A 15 3.613 -4.754 -2.615 1.00 0.00 N ATOM 179 CA CYS A 15 4.880 -4.114 -2.946 1.00 0.00 C ATOM 180 C CYS A 15 5.488 -4.729 -4.203 1.00 0.00 C ATOM 181 O CYS A 15 5.297 -5.912 -4.483 1.00 0.00 O ATOM 182 CB CYS A 15 5.860 -4.240 -1.778 1.00 0.00 C ATOM 183 SG CYS A 15 7.517 -3.564 -2.121 1.00 0.00 S ATOM 0 H CYS A 15 3.695 -5.547 -1.978 1.00 0.00 H new ATOM 0 HA CYS A 15 4.686 -3.058 -3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.443 -3.728 -0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.957 -5.292 -1.511 1.00 0.00 H new ATOM 0 HG CYS A 15 8.166 -3.420 -1.004 1.00 0.00 H new ATOM 188 N ASN A 16 6.222 -3.917 -4.958 1.00 0.00 N ATOM 189 CA ASN A 16 6.858 -4.381 -6.185 1.00 0.00 C ATOM 190 C ASN A 16 8.377 -4.383 -6.043 1.00 0.00 C ATOM 191 O ASN A 16 9.100 -4.115 -7.003 1.00 0.00 O ATOM 192 CB ASN A 16 6.446 -3.496 -7.364 1.00 0.00 C ATOM 193 CG ASN A 16 6.605 -4.199 -8.698 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.674 -5.427 -8.761 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.664 -3.422 -9.773 1.00 0.00 N ATOM 0 H ASN A 16 6.391 -2.935 -4.741 1.00 0.00 H new ATOM 0 HA ASN A 16 6.527 -5.402 -6.373 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.407 -3.190 -7.239 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.049 -2.588 -7.361 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.771 -3.838 -10.698 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.603 -2.409 -9.674 1.00 0.00 H new ATOM 202 N GLU A 17 8.853 -4.687 -4.840 1.00 0.00 N ATOM 203 CA GLU A 17 10.287 -4.723 -4.574 1.00 0.00 C ATOM 204 C GLU A 17 10.669 -5.999 -3.829 1.00 0.00 C ATOM 205 O GLU A 17 11.762 -6.536 -4.015 1.00 0.00 O ATOM 206 CB GLU A 17 10.708 -3.498 -3.759 1.00 0.00 C ATOM 207 CG GLU A 17 11.128 -2.314 -4.613 1.00 0.00 C ATOM 208 CD GLU A 17 12.541 -2.451 -5.146 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.963 -3.595 -5.418 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.224 -1.416 -5.290 1.00 0.00 O ATOM 0 H GLU A 17 8.268 -4.912 -4.035 1.00 0.00 H new ATOM 0 HA GLU A 17 10.809 -4.710 -5.531 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.880 -3.197 -3.117 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.534 -3.774 -3.104 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.437 -2.211 -5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.053 -1.401 -4.023 1.00 0.00 H new ATOM 217 N CYS A 18 9.762 -6.479 -2.985 1.00 0.00 N ATOM 218 CA CYS A 18 10.003 -7.690 -2.210 1.00 0.00 C ATOM 219 C CYS A 18 8.807 -8.635 -2.292 1.00 0.00 C ATOM 220 O CYS A 18 8.968 -9.851 -2.384 1.00 0.00 O ATOM 221 CB CYS A 18 10.290 -7.338 -0.749 1.00 0.00 C ATOM 222 SG CYS A 18 8.900 -6.530 0.108 1.00 0.00 S ATOM 0 H CYS A 18 8.853 -6.047 -2.820 1.00 0.00 H new ATOM 0 HA CYS A 18 10.872 -8.194 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.554 -8.249 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.159 -6.681 -0.709 1.00 0.00 H new ATOM 0 HG CYS A 18 8.447 -5.555 -0.623 1.00 0.00 H new ATOM 227 N GLY A 19 7.606 -8.065 -2.257 1.00 0.00 N ATOM 228 CA GLY A 19 6.401 -8.869 -2.328 1.00 0.00 C ATOM 229 C GLY A 19 5.569 -8.781 -1.064 1.00 0.00 C ATOM 230 O GLY A 19 4.834 -9.710 -0.729 1.00 0.00 O ATOM 0 H GLY A 19 7.447 -7.060 -2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.801 -8.544 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.672 -9.909 -2.509 1.00 0.00 H new ATOM 234 N LYS A 20 5.686 -7.662 -0.357 1.00 0.00 N ATOM 235 CA LYS A 20 4.940 -7.455 0.878 1.00 0.00 C ATOM 236 C LYS A 20 3.490 -7.088 0.583 1.00 0.00 C ATOM 237 O LYS A 20 3.167 -6.618 -0.508 1.00 0.00 O ATOM 238 CB LYS A 20 5.596 -6.354 1.715 1.00 0.00 C ATOM 239 CG LYS A 20 5.403 -6.531 3.211 1.00 0.00 C ATOM 240 CD LYS A 20 6.526 -7.351 3.825 1.00 0.00 C ATOM 241 CE LYS A 20 6.161 -7.841 5.218 1.00 0.00 C ATOM 242 NZ LYS A 20 7.276 -8.601 5.848 1.00 0.00 N ATOM 0 H LYS A 20 6.291 -6.884 -0.619 1.00 0.00 H new ATOM 0 HA LYS A 20 4.952 -8.388 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.663 -6.329 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.187 -5.389 1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.360 -5.554 3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.448 -7.021 3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.747 -8.205 3.184 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.432 -6.748 3.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.902 -6.989 5.846 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.276 -8.475 5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.988 -8.918 6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.507 -9.428 5.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.113 -7.988 5.927 1.00 0.00 H new ATOM 256 N VAL A 21 2.618 -7.305 1.563 1.00 0.00 N ATOM 257 CA VAL A 21 1.202 -6.995 1.409 1.00 0.00 C ATOM 258 C VAL A 21 0.687 -6.178 2.588 1.00 0.00 C ATOM 259 O VAL A 21 1.124 -6.363 3.724 1.00 0.00 O ATOM 260 CB VAL A 21 0.357 -8.277 1.279 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.117 -7.932 1.128 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.840 -9.116 0.105 1.00 0.00 C ATOM 0 H VAL A 21 2.868 -7.694 2.472 1.00 0.00 H new ATOM 0 HA VAL A 21 1.104 -6.410 0.495 1.00 0.00 H new ATOM 0 HB VAL A 21 0.476 -8.864 2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.698 -8.850 1.038 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.452 -7.375 2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.259 -7.323 0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.232 -10.018 0.028 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.752 -8.539 -0.815 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.883 -9.393 0.261 1.00 0.00 H new ATOM 272 N PHE A 22 -0.246 -5.272 2.311 1.00 0.00 N ATOM 273 CA PHE A 22 -0.821 -4.425 3.349 1.00 0.00 C ATOM 274 C PHE A 22 -2.280 -4.101 3.040 1.00 0.00 C ATOM 275 O PHE A 22 -2.814 -4.508 2.008 1.00 0.00 O ATOM 276 CB PHE A 22 -0.017 -3.130 3.483 1.00 0.00 C ATOM 277 CG PHE A 22 1.459 -3.316 3.277 1.00 0.00 C ATOM 278 CD1 PHE A 22 1.979 -3.477 2.003 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.327 -3.331 4.357 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.337 -3.648 1.809 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.685 -3.502 4.170 1.00 0.00 C ATOM 282 CZ PHE A 22 4.191 -3.662 2.894 1.00 0.00 C ATOM 0 H PHE A 22 -0.619 -5.106 1.376 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.780 -4.970 4.292 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.388 -2.405 2.759 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.187 -2.707 4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.315 -3.469 1.151 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.937 -3.208 5.357 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.729 -3.770 0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.351 -3.511 5.020 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.252 -3.798 2.746 1.00 0.00 H new ATOM 292 N THR A 23 -2.921 -3.366 3.944 1.00 0.00 N ATOM 293 CA THR A 23 -4.318 -2.989 3.771 1.00 0.00 C ATOM 294 C THR A 23 -4.444 -1.534 3.335 1.00 0.00 C ATOM 295 O THR A 23 -5.004 -1.240 2.279 1.00 0.00 O ATOM 296 CB THR A 23 -5.121 -3.196 5.069 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.766 -4.446 5.671 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.616 -3.168 4.791 1.00 0.00 C ATOM 0 H THR A 23 -2.494 -3.020 4.803 1.00 0.00 H new ATOM 0 HA THR A 23 -4.726 -3.635 2.994 1.00 0.00 H new ATOM 0 HB THR A 23 -4.879 -2.382 5.753 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.280 -4.569 6.496 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.162 -3.316 5.723 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.888 -2.204 4.360 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.871 -3.963 4.091 1.00 0.00 H new ATOM 306 N GLN A 24 -3.920 -0.628 4.154 1.00 0.00 N ATOM 307 CA GLN A 24 -3.975 0.797 3.852 1.00 0.00 C ATOM 308 C GLN A 24 -2.764 1.227 3.031 1.00 0.00 C ATOM 309 O GLN A 24 -1.660 0.718 3.222 1.00 0.00 O ATOM 310 CB GLN A 24 -4.045 1.612 5.144 1.00 0.00 C ATOM 311 CG GLN A 24 -5.464 1.873 5.623 1.00 0.00 C ATOM 312 CD GLN A 24 -6.349 0.646 5.521 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.009 -0.394 6.274 1.00 0.00 O flip ATOM 314 NE2 GLN A 24 -7.328 0.633 4.775 1.00 0.00 N flip ATOM 0 H GLN A 24 -3.453 -0.856 5.032 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.874 0.983 3.264 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.498 1.086 5.926 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.541 2.566 4.990 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.437 2.212 6.659 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.899 2.680 5.034 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.553 1.455 4.214 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.915 -0.199 4.718 1.00 0.00 H new ATOM 323 N ASN A 25 -2.978 2.167 2.116 1.00 0.00 N ATOM 324 CA ASN A 25 -1.903 2.664 1.265 1.00 0.00 C ATOM 325 C ASN A 25 -0.732 3.165 2.105 1.00 0.00 C ATOM 326 O ASN A 25 0.415 2.780 1.880 1.00 0.00 O ATOM 327 CB ASN A 25 -2.417 3.789 0.364 1.00 0.00 C ATOM 328 CG ASN A 25 -1.291 4.565 -0.292 1.00 0.00 C ATOM 329 OD1 ASN A 25 -0.164 4.079 -0.392 1.00 0.00 O ATOM 330 ND2 ASN A 25 -1.592 5.777 -0.742 1.00 0.00 N ATOM 0 H ASN A 25 -3.886 2.600 1.945 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.554 1.840 0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.061 3.367 -0.407 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.030 4.471 0.953 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.875 6.346 -1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.540 6.139 -0.637 1.00 0.00 H new ATOM 337 N SER A 26 -1.030 4.025 3.073 1.00 0.00 N ATOM 338 CA SER A 26 -0.002 4.582 3.945 1.00 0.00 C ATOM 339 C SER A 26 0.949 3.491 4.427 1.00 0.00 C ATOM 340 O SER A 26 2.169 3.659 4.401 1.00 0.00 O ATOM 341 CB SER A 26 -0.645 5.281 5.144 1.00 0.00 C ATOM 342 OG SER A 26 0.332 5.652 6.101 1.00 0.00 O ATOM 0 H SER A 26 -1.975 4.352 3.274 1.00 0.00 H new ATOM 0 HA SER A 26 0.570 5.312 3.372 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.183 6.167 4.807 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.378 4.619 5.605 1.00 0.00 H new ATOM 0 HG SER A 26 -0.104 6.098 6.857 1.00 0.00 H new ATOM 348 N HIS A 27 0.382 2.373 4.869 1.00 0.00 N ATOM 349 CA HIS A 27 1.179 1.253 5.357 1.00 0.00 C ATOM 350 C HIS A 27 2.116 0.737 4.269 1.00 0.00 C ATOM 351 O HIS A 27 3.227 0.288 4.553 1.00 0.00 O ATOM 352 CB HIS A 27 0.268 0.124 5.840 1.00 0.00 C ATOM 353 CG HIS A 27 -0.797 0.578 6.790 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.142 1.820 7.205 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -1.653 -0.291 7.433 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -2.190 1.679 8.081 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -2.479 0.396 8.201 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.626 2.218 4.899 1.00 0.00 H new ATOM 0 HA HIS A 27 1.783 1.606 6.193 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.203 -0.346 4.977 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.876 -0.639 6.326 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.649 -1.366 7.325 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.696 2.486 8.589 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.215 0.003 8.787 1.00 0.00 H new ATOM 365 N LEU A 28 1.659 0.802 3.023 1.00 0.00 N ATOM 366 CA LEU A 28 2.456 0.341 1.891 1.00 0.00 C ATOM 367 C LEU A 28 3.450 1.411 1.453 1.00 0.00 C ATOM 368 O LEU A 28 4.664 1.217 1.531 1.00 0.00 O ATOM 369 CB LEU A 28 1.546 -0.036 0.721 1.00 0.00 C ATOM 370 CG LEU A 28 2.216 -0.122 -0.650 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.222 -1.263 -0.682 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.173 -0.297 -1.744 1.00 0.00 C ATOM 0 H LEU A 28 0.741 1.169 2.771 1.00 0.00 H new ATOM 0 HA LEU A 28 3.015 -0.540 2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.087 -1.000 0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.740 0.695 0.664 1.00 0.00 H new ATOM 0 HG LEU A 28 2.750 0.811 -0.831 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.689 -1.309 -1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.987 -1.095 0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.711 -2.204 -0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.669 -0.356 -2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.611 -1.214 -1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.492 0.554 -1.736 1.00 0.00 H new ATOM 384 N THR A 29 2.928 2.544 0.993 1.00 0.00 N ATOM 385 CA THR A 29 3.769 3.646 0.543 1.00 0.00 C ATOM 386 C THR A 29 4.909 3.903 1.522 1.00 0.00 C ATOM 387 O THR A 29 5.986 4.350 1.131 1.00 0.00 O ATOM 388 CB THR A 29 2.953 4.941 0.372 1.00 0.00 C ATOM 389 OG1 THR A 29 3.817 6.017 -0.011 1.00 0.00 O ATOM 390 CG2 THR A 29 2.230 5.300 1.662 1.00 0.00 C ATOM 0 H THR A 29 1.926 2.722 0.922 1.00 0.00 H new ATOM 0 HA THR A 29 4.182 3.355 -0.423 1.00 0.00 H new ATOM 0 HB THR A 29 2.210 4.776 -0.408 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.291 6.837 -0.119 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.661 6.218 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.552 4.492 1.936 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.959 5.448 2.459 1.00 0.00 H new ATOM 398 N ASN A 30 4.665 3.615 2.796 1.00 0.00 N ATOM 399 CA ASN A 30 5.673 3.815 3.832 1.00 0.00 C ATOM 400 C ASN A 30 6.677 2.666 3.842 1.00 0.00 C ATOM 401 O ASN A 30 7.862 2.866 4.111 1.00 0.00 O ATOM 402 CB ASN A 30 5.007 3.938 5.204 1.00 0.00 C ATOM 403 CG ASN A 30 4.513 5.344 5.482 1.00 0.00 C ATOM 404 OD1 ASN A 30 5.266 6.312 5.374 1.00 0.00 O ATOM 405 ND2 ASN A 30 3.240 5.463 5.844 1.00 0.00 N ATOM 0 H ASN A 30 3.779 3.242 3.136 1.00 0.00 H new ATOM 0 HA ASN A 30 6.207 4.739 3.611 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.169 3.243 5.262 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.717 3.646 5.977 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.851 6.384 6.045 1.00 0.00 H new ATOM 0 HD22 ASN A 30 2.652 4.633 5.921 1.00 0.00 H new ATOM 412 N HIS A 31 6.194 1.463 3.548 1.00 0.00 N ATOM 413 CA HIS A 31 7.049 0.282 3.522 1.00 0.00 C ATOM 414 C HIS A 31 8.190 0.459 2.524 1.00 0.00 C ATOM 415 O HIS A 31 9.334 0.099 2.804 1.00 0.00 O ATOM 416 CB HIS A 31 6.231 -0.959 3.164 1.00 0.00 C ATOM 417 CG HIS A 31 7.060 -2.098 2.656 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.736 -2.967 3.486 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.320 -2.509 1.393 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.376 -3.862 2.756 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.140 -3.607 1.482 1.00 0.00 N ATOM 0 H HIS A 31 5.216 1.281 3.325 1.00 0.00 H new ATOM 0 HA HIS A 31 7.476 0.152 4.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.679 -1.287 4.045 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.493 -0.692 2.407 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.741 -2.925 4.505 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.951 -2.057 0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.989 -4.666 3.136 1.00 0.00 H new ATOM 429 N TRP A 32 7.871 1.013 1.360 1.00 0.00 N ATOM 430 CA TRP A 32 8.869 1.236 0.321 1.00 0.00 C ATOM 431 C TRP A 32 10.093 1.948 0.885 1.00 0.00 C ATOM 432 O TRP A 32 11.163 1.938 0.277 1.00 0.00 O ATOM 433 CB TRP A 32 8.269 2.055 -0.823 1.00 0.00 C ATOM 434 CG TRP A 32 7.633 1.213 -1.887 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.457 0.525 -1.794 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.140 0.968 -3.204 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.202 -0.132 -2.974 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.219 0.124 -3.855 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.281 1.382 -3.897 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.407 -0.313 -5.163 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.465 0.947 -5.195 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.532 0.107 -5.818 1.00 0.00 C ATOM 0 H TRP A 32 6.929 1.316 1.112 1.00 0.00 H new ATOM 0 HA TRP A 32 9.182 0.265 -0.062 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.524 2.740 -0.418 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.052 2.666 -1.273 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.821 0.501 -0.922 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.387 -0.716 -3.163 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.005 2.030 -3.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.690 -0.961 -5.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.344 1.260 -5.740 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.705 -0.215 -6.834 1.00 0.00 H new ATOM 453 N ARG A 33 9.928 2.565 2.051 1.00 0.00 N ATOM 454 CA ARG A 33 11.021 3.283 2.696 1.00 0.00 C ATOM 455 C ARG A 33 12.234 2.376 2.879 1.00 0.00 C ATOM 456 O ARG A 33 13.345 2.720 2.473 1.00 0.00 O ATOM 457 CB ARG A 33 10.570 3.828 4.052 1.00 0.00 C ATOM 458 CG ARG A 33 9.697 5.069 3.950 1.00 0.00 C ATOM 459 CD ARG A 33 9.470 5.703 5.313 1.00 0.00 C ATOM 460 NE ARG A 33 10.495 6.692 5.635 1.00 0.00 N ATOM 461 CZ ARG A 33 10.507 7.925 5.143 1.00 0.00 C ATOM 462 NH1 ARG A 33 9.554 8.320 4.310 1.00 0.00 N ATOM 463 NH2 ARG A 33 11.475 8.768 5.483 1.00 0.00 N ATOM 0 H ARG A 33 9.049 2.582 2.568 1.00 0.00 H new ATOM 0 HA ARG A 33 11.305 4.116 2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.021 3.050 4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.450 4.061 4.651 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.168 5.793 3.285 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.737 4.805 3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.489 6.178 5.333 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.463 4.926 6.077 1.00 0.00 H new ATOM 0 HE ARG A 33 11.243 6.421 6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.809 7.676 4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.566 9.268 3.934 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.211 8.469 6.123 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.483 9.715 5.104 1.00 0.00 H new ATOM 477 N ILE A 34 12.014 1.218 3.491 1.00 0.00 N ATOM 478 CA ILE A 34 13.090 0.262 3.727 1.00 0.00 C ATOM 479 C ILE A 34 13.726 -0.183 2.415 1.00 0.00 C ATOM 480 O ILE A 34 14.765 -0.844 2.409 1.00 0.00 O ATOM 481 CB ILE A 34 12.584 -0.978 4.487 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.599 -1.767 3.621 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.933 -0.567 5.798 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.601 -3.253 3.904 1.00 0.00 C ATOM 0 H ILE A 34 11.101 0.918 3.833 1.00 0.00 H new ATOM 0 HA ILE A 34 13.837 0.771 4.336 1.00 0.00 H new ATOM 0 HB ILE A 34 13.436 -1.620 4.713 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.594 -1.376 3.781 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.841 -1.605 2.571 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.581 -1.455 6.323 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.661 -0.044 6.418 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.090 0.093 5.594 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.880 -3.748 3.254 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.596 -3.658 3.717 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.329 -3.425 4.945 1.00 0.00 H new ATOM 496 N HIS A 35 13.096 0.184 1.303 1.00 0.00 N ATOM 497 CA HIS A 35 13.602 -0.176 -0.017 1.00 0.00 C ATOM 498 C HIS A 35 14.349 0.994 -0.650 1.00 0.00 C ATOM 499 O HIS A 35 15.346 0.804 -1.348 1.00 0.00 O ATOM 500 CB HIS A 35 12.453 -0.614 -0.925 1.00 0.00 C ATOM 501 CG HIS A 35 11.896 -1.961 -0.579 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.686 -3.033 -0.223 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.618 -2.406 -0.535 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.919 -4.080 0.024 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.659 -3.725 -0.158 1.00 0.00 N ATOM 0 H HIS A 35 12.235 0.730 1.290 1.00 0.00 H new ATOM 0 HA HIS A 35 14.298 -1.007 0.102 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.654 0.126 -0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.802 -0.629 -1.958 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.731 -1.830 -0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.263 -5.059 0.324 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.849 -4.333 -0.038 1.00 0.00 H new