USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 -178:sc= -0.504 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= 0.202 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.96 K(o=-5.9,f=-10!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.65! C(o=-5.9!,f=-5.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00885 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0323 K(o=-0.032,f=-0.96) USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00781) USER MOD Single : A 32 GLN : amide:sc= -0.309 X(o=-0.31,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.308 -1.134 0.080 1.00 0.00 N ATOM 141 CA TYR A 13 -6.096 -0.383 -0.225 1.00 0.00 C ATOM 142 C TYR A 13 -4.853 -1.165 0.188 1.00 0.00 C ATOM 143 O TYR A 13 -4.783 -1.704 1.293 1.00 0.00 O ATOM 144 CB TYR A 13 -6.119 0.972 0.484 1.00 0.00 C ATOM 145 CG TYR A 13 -7.485 1.620 0.506 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.962 2.320 -0.596 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.298 1.535 1.630 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.209 2.914 -0.580 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.547 2.125 1.654 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.997 2.814 0.547 1.00 0.00 C ATOM 151 OH TYR A 13 -11.240 3.404 0.568 1.00 0.00 O ATOM 0 HA TYR A 13 -6.060 -0.221 -1.302 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.771 0.843 1.509 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.416 1.643 -0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.347 2.401 -1.480 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.947 0.999 2.499 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.565 3.454 -1.445 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.168 2.047 2.535 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.666 3.239 1.435 1.00 0.00 H new ATOM 161 N ILE A 14 -3.872 -1.221 -0.707 1.00 0.00 N ATOM 162 CA ILE A 14 -2.631 -1.934 -0.436 1.00 0.00 C ATOM 163 C ILE A 14 -1.446 -1.252 -1.113 1.00 0.00 C ATOM 164 O ILE A 14 -1.425 -1.087 -2.333 1.00 0.00 O ATOM 165 CB ILE A 14 -2.707 -3.397 -0.911 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.826 -4.137 -0.177 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.372 -4.094 -0.694 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.174 -4.017 -0.853 1.00 0.00 C ATOM 0 H ILE A 14 -3.913 -0.781 -1.626 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.488 -1.918 0.644 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.930 -3.406 -1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.561 -5.191 -0.096 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.902 -3.749 0.839 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.441 -5.127 -1.034 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.596 -3.577 -1.258 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.121 -4.078 0.367 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.920 -4.566 -0.278 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.460 -2.967 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.115 -4.432 -1.859 1.00 0.00 H new ATOM 180 N CYS A 15 -0.460 -0.860 -0.313 1.00 0.00 N ATOM 181 CA CYS A 15 0.730 -0.198 -0.833 1.00 0.00 C ATOM 182 C CYS A 15 1.465 -1.098 -1.822 1.00 0.00 C ATOM 183 O CYS A 15 1.849 -2.220 -1.490 1.00 0.00 O ATOM 184 CB CYS A 15 1.665 0.191 0.313 1.00 0.00 C ATOM 185 SG CYS A 15 3.013 1.315 -0.175 1.00 0.00 S ATOM 0 H CYS A 15 -0.462 -0.990 0.699 1.00 0.00 H new ATOM 0 HA CYS A 15 0.414 0.704 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.079 0.664 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.098 -0.715 0.738 1.00 0.00 H new ATOM 0 HG CYS A 15 3.772 1.554 0.853 1.00 0.00 H new ATOM 190 N THR A 16 1.660 -0.598 -3.038 1.00 0.00 N ATOM 191 CA THR A 16 2.348 -1.356 -4.075 1.00 0.00 C ATOM 192 C THR A 16 3.858 -1.170 -3.981 1.00 0.00 C ATOM 193 O THR A 16 4.626 -1.954 -4.539 1.00 0.00 O ATOM 194 CB THR A 16 1.877 -0.939 -5.481 1.00 0.00 C ATOM 195 OG1 THR A 16 1.903 0.487 -5.604 1.00 0.00 O ATOM 196 CG2 THR A 16 0.472 -1.452 -5.756 1.00 0.00 C ATOM 0 H THR A 16 1.351 0.329 -3.329 1.00 0.00 H new ATOM 0 HA THR A 16 2.103 -2.406 -3.915 1.00 0.00 H new ATOM 0 HB THR A 16 2.556 -1.378 -6.212 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.604 0.743 -6.501 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.162 -1.145 -6.755 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.463 -2.540 -5.692 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.217 -1.039 -5.019 1.00 0.00 H new ATOM 204 N VAL A 17 4.279 -0.128 -3.272 1.00 0.00 N ATOM 205 CA VAL A 17 5.698 0.160 -3.103 1.00 0.00 C ATOM 206 C VAL A 17 6.388 -0.932 -2.294 1.00 0.00 C ATOM 207 O VAL A 17 7.379 -1.514 -2.735 1.00 0.00 O ATOM 208 CB VAL A 17 5.917 1.516 -2.405 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.400 1.769 -2.184 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.291 2.640 -3.217 1.00 0.00 C ATOM 0 H VAL A 17 3.657 0.532 -2.805 1.00 0.00 H new ATOM 0 HA VAL A 17 6.134 0.199 -4.101 1.00 0.00 H new ATOM 0 HB VAL A 17 5.429 1.487 -1.431 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.535 2.731 -1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.815 0.978 -1.559 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.915 1.779 -3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.455 3.591 -2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.748 2.673 -4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.220 2.463 -3.318 1.00 0.00 H new ATOM 220 N CYS A 18 5.857 -1.207 -1.107 1.00 0.00 N ATOM 221 CA CYS A 18 6.420 -2.230 -0.235 1.00 0.00 C ATOM 222 C CYS A 18 5.553 -3.486 -0.239 1.00 0.00 C ATOM 223 O CYS A 18 6.061 -4.604 -0.317 1.00 0.00 O ATOM 224 CB CYS A 18 6.557 -1.695 1.192 1.00 0.00 C ATOM 225 SG CYS A 18 4.982 -1.173 1.943 1.00 0.00 S ATOM 0 H CYS A 18 5.037 -0.735 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 18 7.408 -2.491 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.007 -2.467 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.243 -0.848 1.187 1.00 0.00 H new ATOM 0 HG CYS A 18 4.394 -0.313 1.165 1.00 0.00 H new ATOM 230 N GLY A 19 4.241 -3.292 -0.154 1.00 0.00 N ATOM 231 CA GLY A 19 3.324 -4.417 -0.149 1.00 0.00 C ATOM 232 C GLY A 19 2.503 -4.491 1.123 1.00 0.00 C ATOM 233 O GLY A 19 2.065 -5.568 1.527 1.00 0.00 O ATOM 0 H GLY A 19 3.796 -2.376 -0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.655 -4.340 -1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.888 -5.342 -0.268 1.00 0.00 H new ATOM 237 N LYS A 20 2.295 -3.343 1.758 1.00 0.00 N ATOM 238 CA LYS A 20 1.522 -3.280 2.993 1.00 0.00 C ATOM 239 C LYS A 20 0.045 -3.040 2.698 1.00 0.00 C ATOM 240 O LYS A 20 -0.310 -2.509 1.646 1.00 0.00 O ATOM 241 CB LYS A 20 2.059 -2.170 3.899 1.00 0.00 C ATOM 242 CG LYS A 20 1.619 -2.300 5.347 1.00 0.00 C ATOM 243 CD LYS A 20 2.478 -1.453 6.270 1.00 0.00 C ATOM 244 CE LYS A 20 2.106 -1.665 7.729 1.00 0.00 C ATOM 245 NZ LYS A 20 3.134 -1.108 8.651 1.00 0.00 N ATOM 0 H LYS A 20 2.651 -2.443 1.438 1.00 0.00 H new ATOM 0 HA LYS A 20 1.622 -4.238 3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.148 -2.174 3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.729 -1.206 3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.576 -1.997 5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.676 -3.345 5.653 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.529 -1.703 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.361 -0.400 6.013 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.144 -1.194 7.931 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.985 -2.731 7.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.843 -1.273 9.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.046 -1.576 8.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.232 -0.086 8.485 1.00 0.00 H new ATOM 259 N ALA A 21 -0.812 -3.433 3.635 1.00 0.00 N ATOM 260 CA ALA A 21 -2.251 -3.257 3.477 1.00 0.00 C ATOM 261 C ALA A 21 -2.795 -2.251 4.485 1.00 0.00 C ATOM 262 O ALA A 21 -2.217 -2.054 5.554 1.00 0.00 O ATOM 263 CB ALA A 21 -2.965 -4.593 3.623 1.00 0.00 C ATOM 0 H ALA A 21 -0.535 -3.875 4.511 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.437 -2.866 2.477 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.038 -4.447 3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.605 -5.283 2.860 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.764 -5.007 4.611 1.00 0.00 H new ATOM 269 N PHE A 22 -3.909 -1.616 4.137 1.00 0.00 N ATOM 270 CA PHE A 22 -4.530 -0.628 5.011 1.00 0.00 C ATOM 271 C PHE A 22 -6.046 -0.625 4.838 1.00 0.00 C ATOM 272 O PHE A 22 -6.559 -0.875 3.747 1.00 0.00 O ATOM 273 CB PHE A 22 -3.970 0.766 4.720 1.00 0.00 C ATOM 274 CG PHE A 22 -2.510 0.905 5.046 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.544 0.560 4.115 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.105 1.382 6.281 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.200 0.687 4.412 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.762 1.512 6.584 1.00 0.00 C ATOM 279 CZ PHE A 22 0.191 1.164 5.647 1.00 0.00 C ATOM 0 H PHE A 22 -4.400 -1.768 3.256 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.300 -0.897 6.042 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.122 0.997 3.666 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.534 1.502 5.293 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.844 0.188 3.147 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.847 1.656 7.017 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.544 0.413 3.678 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.459 1.885 7.551 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.241 1.265 5.880 1.00 0.00 H new ATOM 289 N THR A 23 -6.759 -0.342 5.924 1.00 0.00 N ATOM 290 CA THR A 23 -8.216 -0.309 5.895 1.00 0.00 C ATOM 291 C THR A 23 -8.723 0.924 5.155 1.00 0.00 C ATOM 292 O THR A 23 -9.623 0.832 4.320 1.00 0.00 O ATOM 293 CB THR A 23 -8.807 -0.319 7.317 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.187 0.697 8.112 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.610 -1.676 7.975 1.00 0.00 C ATOM 0 H THR A 23 -6.351 -0.132 6.835 1.00 0.00 H new ATOM 0 HA THR A 23 -8.542 -1.206 5.368 1.00 0.00 H new ATOM 0 HB THR A 23 -9.876 -0.120 7.244 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.569 0.685 9.014 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.035 -1.659 8.978 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.108 -2.443 7.383 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.545 -1.899 8.036 1.00 0.00 H new ATOM 303 N ASP A 24 -8.139 2.076 5.465 1.00 0.00 N ATOM 304 CA ASP A 24 -8.531 3.328 4.828 1.00 0.00 C ATOM 305 C ASP A 24 -7.393 3.883 3.977 1.00 0.00 C ATOM 306 O ASP A 24 -6.226 3.820 4.365 1.00 0.00 O ATOM 307 CB ASP A 24 -8.944 4.355 5.883 1.00 0.00 C ATOM 308 CG ASP A 24 -10.413 4.256 6.243 1.00 0.00 C ATOM 309 OD1 ASP A 24 -11.245 4.811 5.495 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.731 3.626 7.273 1.00 0.00 O ATOM 0 H ASP A 24 -7.392 2.169 6.154 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.382 3.126 4.178 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.342 4.212 6.781 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.730 5.358 5.513 1.00 0.00 H new ATOM 315 N ARG A 25 -7.741 4.426 2.815 1.00 0.00 N ATOM 316 CA ARG A 25 -6.749 4.991 1.908 1.00 0.00 C ATOM 317 C ARG A 25 -5.889 6.031 2.621 1.00 0.00 C ATOM 318 O ARG A 25 -4.680 6.107 2.402 1.00 0.00 O ATOM 319 CB ARG A 25 -7.435 5.625 0.697 1.00 0.00 C ATOM 320 CG ARG A 25 -8.437 6.708 1.063 1.00 0.00 C ATOM 321 CD ARG A 25 -8.854 7.516 -0.156 1.00 0.00 C ATOM 322 NE ARG A 25 -10.044 8.322 0.103 1.00 0.00 N ATOM 323 CZ ARG A 25 -10.407 9.359 -0.645 1.00 0.00 C ATOM 324 NH1 ARG A 25 -9.675 9.712 -1.692 1.00 0.00 N ATOM 325 NH2 ARG A 25 -11.503 10.043 -0.345 1.00 0.00 N ATOM 0 H ARG A 25 -8.702 4.487 2.479 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.103 4.182 1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.675 6.051 0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.945 4.846 0.130 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.317 6.253 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.000 7.372 1.809 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.034 8.167 -0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.048 6.841 -0.990 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.629 8.076 0.902 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.832 9.188 -1.925 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.955 10.508 -2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.068 9.773 0.460 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.781 10.839 -0.920 1.00 0.00 H new ATOM 339 N SER A 26 -6.522 6.829 3.475 1.00 0.00 N ATOM 340 CA SER A 26 -5.817 7.867 4.217 1.00 0.00 C ATOM 341 C SER A 26 -4.535 7.317 4.834 1.00 0.00 C ATOM 342 O SER A 26 -3.438 7.787 4.534 1.00 0.00 O ATOM 343 CB SER A 26 -6.718 8.442 5.312 1.00 0.00 C ATOM 344 OG SER A 26 -7.709 9.293 4.762 1.00 0.00 O ATOM 0 H SER A 26 -7.522 6.776 3.670 1.00 0.00 H new ATOM 0 HA SER A 26 -5.552 8.662 3.520 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.195 7.629 5.859 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.114 8.998 6.030 1.00 0.00 H new ATOM 0 HG SER A 26 -8.273 9.646 5.482 1.00 0.00 H new ATOM 350 N ASN A 27 -4.682 6.319 5.699 1.00 0.00 N ATOM 351 CA ASN A 27 -3.537 5.705 6.361 1.00 0.00 C ATOM 352 C ASN A 27 -2.483 5.281 5.342 1.00 0.00 C ATOM 353 O ASN A 27 -1.283 5.423 5.577 1.00 0.00 O ATOM 354 CB ASN A 27 -3.984 4.494 7.182 1.00 0.00 C ATOM 355 CG ASN A 27 -4.991 4.863 8.255 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.099 6.025 8.646 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.732 3.872 8.736 1.00 0.00 N ATOM 0 H ASN A 27 -5.583 5.918 5.958 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.096 6.445 7.029 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.422 3.749 6.517 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.113 4.033 7.648 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.426 4.059 9.460 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.608 2.924 8.381 1.00 0.00 H new ATOM 364 N LEU A 28 -2.941 4.761 4.208 1.00 0.00 N ATOM 365 CA LEU A 28 -2.039 4.317 3.151 1.00 0.00 C ATOM 366 C LEU A 28 -1.246 5.489 2.583 1.00 0.00 C ATOM 367 O LEU A 28 -0.019 5.439 2.498 1.00 0.00 O ATOM 368 CB LEU A 28 -2.828 3.631 2.035 1.00 0.00 C ATOM 369 CG LEU A 28 -2.028 3.237 0.792 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.966 2.207 1.145 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.954 2.702 -0.290 1.00 0.00 C ATOM 0 H LEU A 28 -3.931 4.637 3.997 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.337 3.603 3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.292 2.733 2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.636 4.295 1.727 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.528 4.126 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.407 1.939 0.248 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.285 2.626 1.886 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.444 1.317 1.554 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.368 2.427 -1.167 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.482 1.825 0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.677 3.471 -0.563 1.00 0.00 H new ATOM 383 N ILE A 29 -1.956 6.545 2.197 1.00 0.00 N ATOM 384 CA ILE A 29 -1.318 7.731 1.640 1.00 0.00 C ATOM 385 C ILE A 29 -0.202 8.234 2.550 1.00 0.00 C ATOM 386 O ILE A 29 0.904 8.524 2.094 1.00 0.00 O ATOM 387 CB ILE A 29 -2.335 8.866 1.419 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.486 8.383 0.534 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.653 10.075 0.798 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.784 9.122 0.773 1.00 0.00 C ATOM 0 H ILE A 29 -2.972 6.603 2.260 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.896 7.440 0.678 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.744 9.161 2.385 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.201 8.495 -0.512 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.646 7.319 0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.385 10.869 0.648 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.865 10.429 1.462 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.220 9.795 -0.162 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.555 8.727 0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.093 8.989 1.810 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.641 10.183 0.570 1.00 0.00 H new ATOM 402 N LYS A 30 -0.500 8.334 3.842 1.00 0.00 N ATOM 403 CA LYS A 30 0.478 8.799 4.819 1.00 0.00 C ATOM 404 C LYS A 30 1.609 7.788 4.979 1.00 0.00 C ATOM 405 O LYS A 30 2.760 8.161 5.206 1.00 0.00 O ATOM 406 CB LYS A 30 -0.198 9.044 6.170 1.00 0.00 C ATOM 407 CG LYS A 30 0.779 9.345 7.293 1.00 0.00 C ATOM 408 CD LYS A 30 1.234 8.076 7.992 1.00 0.00 C ATOM 409 CE LYS A 30 0.289 7.692 9.120 1.00 0.00 C ATOM 410 NZ LYS A 30 0.506 8.527 10.334 1.00 0.00 N ATOM 0 H LYS A 30 -1.411 8.099 4.236 1.00 0.00 H new ATOM 0 HA LYS A 30 0.901 9.736 4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.894 9.877 6.073 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.786 8.166 6.437 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.645 9.871 6.891 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.309 10.011 8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.290 7.262 7.270 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.239 8.219 8.390 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.742 7.802 8.783 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.432 6.641 9.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.110 8.190 11.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.500 8.456 10.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.279 9.519 10.118 1.00 0.00 H new ATOM 424 N HIS A 31 1.274 6.508 4.859 1.00 0.00 N ATOM 425 CA HIS A 31 2.263 5.443 4.989 1.00 0.00 C ATOM 426 C HIS A 31 3.255 5.479 3.831 1.00 0.00 C ATOM 427 O HIS A 31 4.453 5.276 4.022 1.00 0.00 O ATOM 428 CB HIS A 31 1.572 4.080 5.043 1.00 0.00 C ATOM 429 CG HIS A 31 2.442 2.949 4.589 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.388 2.355 5.399 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.506 2.302 3.402 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.996 1.393 4.729 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.479 1.340 3.515 1.00 0.00 N ATOM 0 H HIS A 31 0.326 6.182 4.672 1.00 0.00 H new ATOM 0 HA HIS A 31 2.811 5.601 5.918 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.245 3.888 6.065 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.677 4.111 4.422 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.904 2.505 2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.782 0.758 5.109 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.757 0.690 2.780 1.00 0.00 H new ATOM 441 N GLN A 32 2.746 5.736 2.630 1.00 0.00 N ATOM 442 CA GLN A 32 3.588 5.796 1.441 1.00 0.00 C ATOM 443 C GLN A 32 4.668 6.863 1.592 1.00 0.00 C ATOM 444 O GLN A 32 5.650 6.876 0.850 1.00 0.00 O ATOM 445 CB GLN A 32 2.738 6.086 0.203 1.00 0.00 C ATOM 446 CG GLN A 32 1.951 4.883 -0.290 1.00 0.00 C ATOM 447 CD GLN A 32 1.114 5.195 -1.515 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.559 5.007 -2.648 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.104 5.673 -1.294 1.00 0.00 N ATOM 0 H GLN A 32 1.756 5.906 2.455 1.00 0.00 H new ATOM 0 HA GLN A 32 4.074 4.828 1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.044 6.895 0.430 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.387 6.438 -0.599 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.642 4.073 -0.523 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.300 4.527 0.509 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.431 5.813 -0.338 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.713 5.901 -2.080 1.00 0.00 H new ATOM 458 N LYS A 33 4.480 7.756 2.558 1.00 0.00 N ATOM 459 CA LYS A 33 5.437 8.826 2.808 1.00 0.00 C ATOM 460 C LYS A 33 6.780 8.261 3.261 1.00 0.00 C ATOM 461 O LYS A 33 7.809 8.929 3.164 1.00 0.00 O ATOM 462 CB LYS A 33 4.894 9.788 3.867 1.00 0.00 C ATOM 463 CG LYS A 33 3.592 10.461 3.467 1.00 0.00 C ATOM 464 CD LYS A 33 3.820 11.534 2.416 1.00 0.00 C ATOM 465 CE LYS A 33 2.569 11.773 1.584 1.00 0.00 C ATOM 466 NZ LYS A 33 2.681 13.007 0.756 1.00 0.00 N ATOM 0 H LYS A 33 3.672 7.759 3.181 1.00 0.00 H new ATOM 0 HA LYS A 33 5.587 9.369 1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.740 9.241 4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.643 10.554 4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.899 9.714 3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.125 10.905 4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.118 12.463 2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.641 11.237 1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.395 10.915 0.935 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.705 11.855 2.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.809 13.135 0.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.822 13.830 1.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.491 12.919 0.109 1.00 0.00 H new ATOM 480 N ILE A 34 6.760 7.027 3.754 1.00 0.00 N ATOM 481 CA ILE A 34 7.977 6.371 4.219 1.00 0.00 C ATOM 482 C ILE A 34 8.822 5.885 3.046 1.00 0.00 C ATOM 483 O ILE A 34 9.942 5.408 3.230 1.00 0.00 O ATOM 484 CB ILE A 34 7.657 5.177 5.137 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.346 3.933 4.302 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.490 5.512 6.054 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.994 2.720 5.134 1.00 0.00 C ATOM 0 H ILE A 34 5.916 6.462 3.842 1.00 0.00 H new ATOM 0 HA ILE A 34 8.539 7.113 4.785 1.00 0.00 H new ATOM 0 HB ILE A 34 8.530 4.968 5.755 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.518 4.155 3.629 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.209 3.698 3.679 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.276 4.658 6.697 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.747 6.374 6.669 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.610 5.744 5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.786 1.876 4.477 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.830 2.473 5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.112 2.936 5.737 1.00 0.00 H new ATOM 499 N HIS A 35 8.278 6.011 1.840 1.00 0.00 N ATOM 500 CA HIS A 35 8.983 5.586 0.636 1.00 0.00 C ATOM 501 C HIS A 35 9.522 6.790 -0.132 1.00 0.00 C ATOM 502 O HIS A 35 10.436 6.662 -0.946 1.00 0.00 O ATOM 503 CB HIS A 35 8.055 4.768 -0.262 1.00 0.00 C ATOM 504 CG HIS A 35 7.409 3.612 0.438 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.122 2.664 1.141 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.107 3.256 0.543 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.287 1.774 1.646 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.058 2.110 1.299 1.00 0.00 N ATOM 0 H HIS A 35 7.352 6.404 1.670 1.00 0.00 H new ATOM 0 HA HIS A 35 9.825 4.964 0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.278 5.422 -0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.624 4.395 -1.114 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.136 2.652 1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.264 3.776 0.113 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.563 0.917 2.242 1.00 0.00 H new