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 24 GLN :FLIP amide:sc= -0.996 F(o=-4.4,f=-3.6) USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= -2.57! C(o=-6.8!,f=-3.6!) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= 0.195 USER MOD Set 2.2: A 18 CYS SG : rot -44:sc= -0.437 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.4 K(o=-6.7,f=-12) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -5.02! C(o=-6.7!,f=-13!) 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= -0.283 K(o=-0.28,f=-4.3!) USER MOD Single : A 20 LYS NZ :NH3+ -128:sc= -1.58! (180deg=-4.73!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.34! C(o=-2.3!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -2.871 -3.499 -2.747 1.00 0.00 N ATOM 136 CA TYR A 13 -1.539 -2.932 -2.567 1.00 0.00 C ATOM 137 C TYR A 13 -0.531 -4.017 -2.199 1.00 0.00 C ATOM 138 O TYR A 13 -0.572 -4.572 -1.101 1.00 0.00 O ATOM 139 CB TYR A 13 -1.563 -1.853 -1.484 1.00 0.00 C ATOM 140 CG TYR A 13 -2.876 -1.108 -1.400 1.00 0.00 C ATOM 141 CD1 TYR A 13 -3.597 -0.800 -2.547 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.396 -0.713 -0.174 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.797 -0.119 -2.476 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.596 -0.032 -0.093 1.00 0.00 C ATOM 145 CZ TYR A 13 -5.292 0.263 -1.246 1.00 0.00 C ATOM 146 OH TYR A 13 -6.488 0.940 -1.170 1.00 0.00 O ATOM 0 HA TYR A 13 -1.232 -2.482 -3.511 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.354 -2.314 -0.519 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.762 -1.139 -1.676 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.213 -1.098 -3.511 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.853 -0.942 0.731 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.344 0.113 -3.378 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.986 0.267 0.868 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.695 1.134 -0.232 1.00 0.00 H new ATOM 156 N LYS A 14 0.374 -4.313 -3.125 1.00 0.00 N ATOM 157 CA LYS A 14 1.396 -5.328 -2.899 1.00 0.00 C ATOM 158 C LYS A 14 2.740 -4.882 -3.465 1.00 0.00 C ATOM 159 O LYS A 14 2.927 -4.828 -4.681 1.00 0.00 O ATOM 160 CB LYS A 14 0.976 -6.654 -3.539 1.00 0.00 C ATOM 161 CG LYS A 14 2.047 -7.729 -3.469 1.00 0.00 C ATOM 162 CD LYS A 14 1.568 -9.034 -4.082 1.00 0.00 C ATOM 163 CE LYS A 14 2.644 -10.107 -4.021 1.00 0.00 C ATOM 164 NZ LYS A 14 2.080 -11.471 -4.221 1.00 0.00 N ATOM 0 H LYS A 14 0.421 -3.864 -4.040 1.00 0.00 H new ATOM 0 HA LYS A 14 1.503 -5.468 -1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.075 -7.017 -3.044 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.717 -6.478 -4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.941 -7.388 -3.991 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.329 -7.896 -2.429 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.678 -9.379 -3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.279 -8.865 -5.119 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.397 -9.910 -4.784 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.149 -10.061 -3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.845 -12.174 -4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.380 -11.670 -3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.621 -11.524 -5.153 1.00 0.00 H new ATOM 178 N CYS A 15 3.675 -4.565 -2.575 1.00 0.00 N ATOM 179 CA CYS A 15 5.003 -4.125 -2.985 1.00 0.00 C ATOM 180 C CYS A 15 5.612 -5.097 -3.992 1.00 0.00 C ATOM 181 O CYS A 15 5.405 -6.307 -3.906 1.00 0.00 O ATOM 182 CB CYS A 15 5.919 -3.997 -1.766 1.00 0.00 C ATOM 183 SG CYS A 15 7.662 -3.659 -2.178 1.00 0.00 S ATOM 0 H CYS A 15 3.537 -4.605 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 15 4.904 -3.150 -3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.546 -3.197 -1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.866 -4.919 -1.186 1.00 0.00 H new ATOM 0 HG CYS A 15 8.023 -2.529 -1.645 1.00 0.00 H new ATOM 188 N ASN A 16 6.363 -4.558 -4.946 1.00 0.00 N ATOM 189 CA ASN A 16 7.002 -5.376 -5.971 1.00 0.00 C ATOM 190 C ASN A 16 8.480 -5.589 -5.654 1.00 0.00 C ATOM 191 O ASN A 16 9.086 -6.561 -6.102 1.00 0.00 O ATOM 192 CB ASN A 16 6.852 -4.720 -7.345 1.00 0.00 C ATOM 193 CG ASN A 16 5.404 -4.438 -7.696 1.00 0.00 C ATOM 194 OD1 ASN A 16 4.497 -4.724 -6.914 1.00 0.00 O ATOM 195 ND2 ASN A 16 5.181 -3.875 -8.878 1.00 0.00 N ATOM 0 H ASN A 16 6.544 -3.558 -5.031 1.00 0.00 H new ATOM 0 HA ASN A 16 6.508 -6.348 -5.985 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.416 -3.787 -7.363 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.287 -5.370 -8.104 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.227 -3.662 -9.170 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.964 -3.655 -9.494 1.00 0.00 H new ATOM 202 N GLU A 17 9.051 -4.672 -4.879 1.00 0.00 N ATOM 203 CA GLU A 17 10.457 -4.760 -4.503 1.00 0.00 C ATOM 204 C GLU A 17 10.752 -6.083 -3.802 1.00 0.00 C ATOM 205 O GLU A 17 11.750 -6.743 -4.092 1.00 0.00 O ATOM 206 CB GLU A 17 10.838 -3.591 -3.591 1.00 0.00 C ATOM 207 CG GLU A 17 12.299 -3.189 -3.696 1.00 0.00 C ATOM 208 CD GLU A 17 13.243 -4.347 -3.437 1.00 0.00 C ATOM 209 OE1 GLU A 17 13.049 -5.058 -2.429 1.00 0.00 O ATOM 210 OE2 GLU A 17 14.176 -4.542 -4.243 1.00 0.00 O ATOM 0 H GLU A 17 8.562 -3.861 -4.500 1.00 0.00 H new ATOM 0 HA GLU A 17 11.054 -4.711 -5.414 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.215 -2.731 -3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.617 -3.860 -2.558 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.490 -2.785 -4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.505 -2.391 -2.982 1.00 0.00 H new ATOM 217 N CYS A 18 9.876 -6.464 -2.878 1.00 0.00 N ATOM 218 CA CYS A 18 10.041 -7.707 -2.135 1.00 0.00 C ATOM 219 C CYS A 18 8.821 -8.608 -2.304 1.00 0.00 C ATOM 220 O CYS A 18 8.950 -9.813 -2.517 1.00 0.00 O ATOM 221 CB CYS A 18 10.269 -7.411 -0.651 1.00 0.00 C ATOM 222 SG CYS A 18 8.894 -6.526 0.151 1.00 0.00 S ATOM 0 H CYS A 18 9.045 -5.929 -2.626 1.00 0.00 H new ATOM 0 HA CYS A 18 10.912 -8.227 -2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.437 -8.351 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.178 -6.820 -0.545 1.00 0.00 H new ATOM 0 HG CYS A 18 8.483 -5.568 -0.626 1.00 0.00 H new ATOM 227 N GLY A 19 7.635 -8.014 -2.207 1.00 0.00 N ATOM 228 CA GLY A 19 6.409 -8.777 -2.352 1.00 0.00 C ATOM 229 C GLY A 19 5.573 -8.776 -1.087 1.00 0.00 C ATOM 230 O GLY A 19 5.020 -9.805 -0.698 1.00 0.00 O ATOM 0 H GLY A 19 7.502 -7.018 -2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.822 -8.364 -3.172 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.654 -9.804 -2.621 1.00 0.00 H new ATOM 234 N LYS A 20 5.481 -7.618 -0.441 1.00 0.00 N ATOM 235 CA LYS A 20 4.708 -7.486 0.787 1.00 0.00 C ATOM 236 C LYS A 20 3.300 -6.979 0.492 1.00 0.00 C ATOM 237 O LYS A 20 3.068 -6.314 -0.518 1.00 0.00 O ATOM 238 CB LYS A 20 5.411 -6.535 1.758 1.00 0.00 C ATOM 239 CG LYS A 20 5.150 -6.854 3.220 1.00 0.00 C ATOM 240 CD LYS A 20 6.183 -7.822 3.772 1.00 0.00 C ATOM 241 CE LYS A 20 5.757 -9.268 3.568 1.00 0.00 C ATOM 242 NZ LYS A 20 6.214 -9.800 2.254 1.00 0.00 N ATOM 0 H LYS A 20 5.933 -6.757 -0.749 1.00 0.00 H new ATOM 0 HA LYS A 20 4.632 -8.472 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.485 -6.570 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.085 -5.515 1.554 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.165 -5.933 3.803 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.154 -7.283 3.328 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.142 -7.651 3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.330 -7.631 4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.164 -9.883 4.370 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.671 -9.339 3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.406 -10.216 1.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.617 -9.026 1.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.939 -10.530 2.408 1.00 0.00 H new ATOM 256 N VAL A 21 2.363 -7.296 1.380 1.00 0.00 N ATOM 257 CA VAL A 21 0.978 -6.870 1.215 1.00 0.00 C ATOM 258 C VAL A 21 0.485 -6.117 2.446 1.00 0.00 C ATOM 259 O VAL A 21 0.746 -6.520 3.579 1.00 0.00 O ATOM 260 CB VAL A 21 0.049 -8.071 0.955 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.401 -7.617 0.879 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.457 -8.793 -0.320 1.00 0.00 C ATOM 0 H VAL A 21 2.538 -7.846 2.221 1.00 0.00 H new ATOM 0 HA VAL A 21 0.951 -6.206 0.351 1.00 0.00 H new ATOM 0 HB VAL A 21 0.144 -8.769 1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.043 -8.479 0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.685 -7.148 1.821 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.515 -6.899 0.067 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.210 -9.639 -0.488 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.392 -8.106 -1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.481 -9.152 -0.223 1.00 0.00 H new ATOM 272 N PHE A 22 -0.230 -5.021 2.215 1.00 0.00 N ATOM 273 CA PHE A 22 -0.761 -4.210 3.305 1.00 0.00 C ATOM 274 C PHE A 22 -2.222 -3.851 3.054 1.00 0.00 C ATOM 275 O PHE A 22 -2.676 -3.808 1.910 1.00 0.00 O ATOM 276 CB PHE A 22 0.069 -2.936 3.470 1.00 0.00 C ATOM 277 CG PHE A 22 1.550 -3.169 3.387 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.185 -3.244 2.158 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.308 -3.315 4.538 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.549 -3.458 2.078 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.671 -3.529 4.465 1.00 0.00 C ATOM 282 CZ PHE A 22 4.292 -3.602 3.233 1.00 0.00 C ATOM 0 H PHE A 22 -0.455 -4.674 1.283 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.703 -4.795 4.223 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.222 -2.221 2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.166 -2.482 4.433 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.608 -3.134 1.252 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.827 -3.261 5.504 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.032 -3.512 1.114 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.250 -3.639 5.370 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.357 -3.771 3.173 1.00 0.00 H new ATOM 292 N THR A 23 -2.956 -3.593 4.132 1.00 0.00 N ATOM 293 CA THR A 23 -4.366 -3.239 4.031 1.00 0.00 C ATOM 294 C THR A 23 -4.539 -1.757 3.720 1.00 0.00 C ATOM 295 O THR A 23 -5.265 -1.388 2.797 1.00 0.00 O ATOM 296 CB THR A 23 -5.123 -3.572 5.330 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.977 -4.962 5.640 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.600 -3.229 5.198 1.00 0.00 C ATOM 0 H THR A 23 -2.596 -3.623 5.086 1.00 0.00 H new ATOM 0 HA THR A 23 -4.783 -3.830 3.215 1.00 0.00 H new ATOM 0 HB THR A 23 -4.697 -2.974 6.136 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.460 -5.165 6.468 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.115 -3.473 6.127 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.709 -2.164 4.991 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.035 -3.804 4.381 1.00 0.00 H new ATOM 306 N GLN A 24 -3.869 -0.912 4.497 1.00 0.00 N ATOM 307 CA GLN A 24 -3.950 0.531 4.303 1.00 0.00 C ATOM 308 C GLN A 24 -2.853 1.017 3.362 1.00 0.00 C ATOM 309 O GLN A 24 -1.784 0.413 3.275 1.00 0.00 O ATOM 310 CB GLN A 24 -3.842 1.254 5.647 1.00 0.00 C ATOM 311 CG GLN A 24 -5.104 1.164 6.489 1.00 0.00 C ATOM 312 CD GLN A 24 -5.336 -0.226 7.048 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.589 -0.664 7.045 1.00 0.00 O flip ATOM 314 NE2 GLN A 24 -4.398 -0.899 7.478 1.00 0.00 N flip ATOM 0 H GLN A 24 -3.265 -1.201 5.266 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.916 0.758 3.852 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.009 0.834 6.210 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.609 2.304 5.468 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.038 1.876 7.312 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.962 1.455 5.883 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.450 -0.522 7.461 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.569 -1.833 7.851 1.00 0.00 H new ATOM 323 N ASN A 25 -3.125 2.112 2.659 1.00 0.00 N ATOM 324 CA ASN A 25 -2.161 2.678 1.722 1.00 0.00 C ATOM 325 C ASN A 25 -0.928 3.194 2.457 1.00 0.00 C ATOM 326 O ASN A 25 0.205 2.933 2.051 1.00 0.00 O ATOM 327 CB ASN A 25 -2.803 3.812 0.921 1.00 0.00 C ATOM 328 CG ASN A 25 -1.774 4.763 0.339 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.020 4.402 -0.565 1.00 0.00 O ATOM 330 ND2 ASN A 25 -1.740 5.985 0.856 1.00 0.00 N ATOM 0 H ASN A 25 -4.005 2.625 2.720 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.850 1.889 1.037 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.401 3.390 0.114 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.484 4.368 1.565 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.070 6.669 0.505 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.384 6.240 1.604 1.00 0.00 H new ATOM 337 N SER A 26 -1.156 3.928 3.542 1.00 0.00 N ATOM 338 CA SER A 26 -0.064 4.484 4.332 1.00 0.00 C ATOM 339 C SER A 26 0.970 3.412 4.661 1.00 0.00 C ATOM 340 O SER A 26 2.165 3.693 4.754 1.00 0.00 O ATOM 341 CB SER A 26 -0.604 5.101 5.624 1.00 0.00 C ATOM 342 OG SER A 26 0.448 5.610 6.425 1.00 0.00 O ATOM 0 H SER A 26 -2.087 4.151 3.894 1.00 0.00 H new ATOM 0 HA SER A 26 0.420 5.261 3.741 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.303 5.902 5.384 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.161 4.350 6.184 1.00 0.00 H new ATOM 0 HG SER A 26 0.076 6.000 7.244 1.00 0.00 H new ATOM 348 N HIS A 27 0.500 2.181 4.837 1.00 0.00 N ATOM 349 CA HIS A 27 1.383 1.064 5.156 1.00 0.00 C ATOM 350 C HIS A 27 2.285 0.730 3.971 1.00 0.00 C ATOM 351 O HIS A 27 3.444 0.351 4.147 1.00 0.00 O ATOM 352 CB HIS A 27 0.564 -0.165 5.551 1.00 0.00 C ATOM 353 CG HIS A 27 -0.396 0.091 6.672 1.00 0.00 C ATOM 354 ND1 HIS A 27 -0.870 1.250 7.185 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.982 -0.919 7.405 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.726 0.923 8.207 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.777 -0.392 8.320 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.486 1.932 4.764 1.00 0.00 H new ATOM 0 HA HIS A 27 2.011 1.358 5.997 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.009 -0.517 4.681 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.243 -0.967 5.841 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.817 -1.976 7.255 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.270 1.627 8.820 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.335 -0.912 8.998 1.00 0.00 H new ATOM 365 N LEU A 28 1.746 0.871 2.765 1.00 0.00 N ATOM 366 CA LEU A 28 2.501 0.583 1.551 1.00 0.00 C ATOM 367 C LEU A 28 3.494 1.701 1.249 1.00 0.00 C ATOM 368 O LEU A 28 4.708 1.503 1.316 1.00 0.00 O ATOM 369 CB LEU A 28 1.550 0.397 0.367 1.00 0.00 C ATOM 370 CG LEU A 28 2.198 0.380 -1.018 1.00 0.00 C ATOM 371 CD1 LEU A 28 2.985 -0.905 -1.223 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.142 0.539 -2.102 1.00 0.00 C ATOM 0 H LEU A 28 0.789 1.183 2.602 1.00 0.00 H new ATOM 0 HA LEU A 28 3.058 -0.340 1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.009 -0.539 0.505 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.811 1.198 0.391 1.00 0.00 H new ATOM 0 HG LEU A 28 2.889 1.220 -1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.439 -0.899 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.766 -0.978 -0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.315 -1.760 -1.136 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.621 0.525 -3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.426 -0.281 -2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.621 1.487 -1.966 1.00 0.00 H new ATOM 384 N THR A 29 2.970 2.877 0.918 1.00 0.00 N ATOM 385 CA THR A 29 3.810 4.027 0.608 1.00 0.00 C ATOM 386 C THR A 29 4.894 4.217 1.662 1.00 0.00 C ATOM 387 O THR A 29 5.954 4.775 1.382 1.00 0.00 O ATOM 388 CB THR A 29 2.978 5.319 0.505 1.00 0.00 C ATOM 389 OG1 THR A 29 3.837 6.437 0.258 1.00 0.00 O ATOM 390 CG2 THR A 29 2.185 5.555 1.782 1.00 0.00 C ATOM 0 H THR A 29 1.968 3.058 0.858 1.00 0.00 H new ATOM 0 HA THR A 29 4.277 3.826 -0.356 1.00 0.00 H new ATOM 0 HB THR A 29 2.279 5.209 -0.324 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.300 7.254 0.192 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.605 6.473 1.686 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.510 4.716 1.952 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.871 5.645 2.625 1.00 0.00 H new ATOM 398 N ASN A 30 4.622 3.748 2.876 1.00 0.00 N ATOM 399 CA ASN A 30 5.576 3.867 3.973 1.00 0.00 C ATOM 400 C ASN A 30 6.583 2.721 3.944 1.00 0.00 C ATOM 401 O ASN A 30 7.742 2.889 4.326 1.00 0.00 O ATOM 402 CB ASN A 30 4.841 3.881 5.315 1.00 0.00 C ATOM 403 CG ASN A 30 5.785 4.064 6.488 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.913 3.573 6.474 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.325 4.775 7.512 1.00 0.00 N ATOM 0 H ASN A 30 3.749 3.282 3.125 1.00 0.00 H new ATOM 0 HA ASN A 30 6.117 4.806 3.852 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.105 4.685 5.315 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.292 2.947 5.436 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.914 4.932 8.329 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.382 5.164 7.481 1.00 0.00 H new ATOM 412 N HIS A 31 6.133 1.556 3.488 1.00 0.00 N ATOM 413 CA HIS A 31 6.996 0.383 3.407 1.00 0.00 C ATOM 414 C HIS A 31 8.152 0.623 2.442 1.00 0.00 C ATOM 415 O HIS A 31 9.319 0.482 2.809 1.00 0.00 O ATOM 416 CB HIS A 31 6.190 -0.839 2.963 1.00 0.00 C ATOM 417 CG HIS A 31 7.041 -1.998 2.546 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.564 -2.908 3.441 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.459 -2.395 1.321 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.267 -3.813 2.785 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.220 -3.525 1.496 1.00 0.00 N ATOM 0 H HIS A 31 5.177 1.399 3.169 1.00 0.00 H new ATOM 0 HA HIS A 31 7.408 0.197 4.399 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.540 -1.152 3.780 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.544 -0.556 2.132 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.236 -1.913 0.381 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.792 -4.647 3.227 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.675 -4.055 0.753 1.00 0.00 H new ATOM 429 N TRP A 32 7.821 0.985 1.208 1.00 0.00 N ATOM 430 CA TRP A 32 8.832 1.244 0.190 1.00 0.00 C ATOM 431 C TRP A 32 10.048 1.938 0.795 1.00 0.00 C ATOM 432 O TRP A 32 11.167 1.790 0.303 1.00 0.00 O ATOM 433 CB TRP A 32 8.247 2.102 -0.933 1.00 0.00 C ATOM 434 CG TRP A 32 7.606 1.296 -2.023 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.441 0.589 -1.942 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.097 1.114 -3.356 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.178 -0.022 -3.145 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.178 0.286 -4.029 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.222 1.573 -4.047 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.352 -0.094 -5.357 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.393 1.195 -5.365 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.462 0.370 -6.009 1.00 0.00 C ATOM 0 H TRP A 32 6.860 1.106 0.888 1.00 0.00 H new ATOM 0 HA TRP A 32 9.150 0.286 -0.222 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.508 2.784 -0.512 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.039 2.716 -1.362 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.818 0.520 -1.063 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.369 -0.610 -3.347 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.944 2.211 -3.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.637 -0.732 -5.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.260 1.542 -5.908 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.623 0.095 -7.041 1.00 0.00 H new ATOM 453 N ARG A 33 9.822 2.694 1.864 1.00 0.00 N ATOM 454 CA ARG A 33 10.899 3.411 2.534 1.00 0.00 C ATOM 455 C ARG A 33 12.099 2.497 2.767 1.00 0.00 C ATOM 456 O ARG A 33 13.222 2.819 2.376 1.00 0.00 O ATOM 457 CB ARG A 33 10.411 3.978 3.869 1.00 0.00 C ATOM 458 CG ARG A 33 9.429 5.128 3.719 1.00 0.00 C ATOM 459 CD ARG A 33 9.226 5.862 5.035 1.00 0.00 C ATOM 460 NE ARG A 33 10.404 6.635 5.419 1.00 0.00 N ATOM 461 CZ ARG A 33 10.788 7.745 4.800 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.091 8.211 3.773 1.00 0.00 N ATOM 463 NH2 ARG A 33 11.872 8.393 5.208 1.00 0.00 N ATOM 0 H ARG A 33 8.902 2.826 2.285 1.00 0.00 H new ATOM 0 HA ARG A 33 11.209 4.233 1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.939 3.180 4.442 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.271 4.318 4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.795 5.825 2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.472 4.747 3.362 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.368 6.528 4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.994 5.142 5.819 1.00 0.00 H new ATOM 0 HE ARG A 33 10.962 6.304 6.206 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.257 7.716 3.456 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.389 9.064 3.300 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.411 8.038 5.998 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.166 9.246 4.732 1.00 0.00 H new ATOM 477 N ILE A 34 11.853 1.357 3.404 1.00 0.00 N ATOM 478 CA ILE A 34 12.912 0.397 3.687 1.00 0.00 C ATOM 479 C ILE A 34 13.648 -0.002 2.413 1.00 0.00 C ATOM 480 O ILE A 34 14.793 -0.453 2.459 1.00 0.00 O ATOM 481 CB ILE A 34 12.357 -0.870 4.364 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.453 -1.637 3.396 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.596 -0.505 5.630 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.445 -3.131 3.633 1.00 0.00 C ATOM 0 H ILE A 34 10.930 1.076 3.734 1.00 0.00 H new ATOM 0 HA ILE A 34 13.608 0.887 4.367 1.00 0.00 H new ATOM 0 HB ILE A 34 13.193 -1.513 4.639 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.435 -1.258 3.484 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.779 -1.441 2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.210 -1.411 6.097 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.266 0.003 6.324 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.766 0.155 5.378 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.784 -3.610 2.911 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.455 -3.523 3.516 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.090 -3.337 4.643 1.00 0.00 H new ATOM 496 N HIS A 35 12.983 0.169 1.274 1.00 0.00 N ATOM 497 CA HIS A 35 13.575 -0.171 -0.015 1.00 0.00 C ATOM 498 C HIS A 35 14.328 1.021 -0.598 1.00 0.00 C ATOM 499 O HIS A 35 15.388 0.863 -1.205 1.00 0.00 O ATOM 500 CB HIS A 35 12.492 -0.632 -0.991 1.00 0.00 C ATOM 501 CG HIS A 35 11.910 -1.970 -0.652 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.674 -3.039 -0.234 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.630 -2.408 -0.670 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.889 -4.077 -0.011 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.643 -3.721 -0.268 1.00 0.00 N ATOM 0 H HIS A 35 12.035 0.541 1.218 1.00 0.00 H new ATOM 0 HA HIS A 35 14.283 -0.985 0.141 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.692 0.109 -1.010 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.913 -0.672 -1.996 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.687 -3.029 -0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.760 -1.832 -0.949 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.211 -5.052 0.325 1.00 0.00 H new