USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 166 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 169:sc= -1.01 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.054 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.974 K(o=-2,f=-5.3) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-2,f=-2.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -42:sc= 0.0444 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0848 USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.409 USER MOD Single : A 30 MET CE :methyl 134:sc= -0.206 (180deg=-1.61) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.042 -6.301 -1.423 1.00 0.00 N ATOM 144 CA TYR A 13 -3.898 -5.821 -2.188 1.00 0.00 C ATOM 145 C TYR A 13 -2.721 -5.507 -1.269 1.00 0.00 C ATOM 146 O TYR A 13 -2.807 -4.629 -0.411 1.00 0.00 O ATOM 147 CB TYR A 13 -4.280 -4.575 -2.989 1.00 0.00 C ATOM 148 CG TYR A 13 -5.412 -4.807 -3.964 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.702 -5.061 -3.514 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.193 -4.770 -5.335 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.739 -5.273 -4.401 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.225 -4.979 -6.230 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.496 -5.231 -5.758 1.00 0.00 C ATOM 154 OH TYR A 13 -8.527 -5.441 -6.645 1.00 0.00 O ATOM 0 HA TYR A 13 -3.597 -6.610 -2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.564 -3.781 -2.298 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.406 -4.223 -3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.897 -5.093 -2.452 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.199 -4.574 -5.708 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.735 -5.471 -4.034 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.037 -4.945 -7.293 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.188 -5.376 -7.562 1.00 0.00 H new ATOM 164 N GLU A 14 -1.622 -6.232 -1.456 1.00 0.00 N ATOM 165 CA GLU A 14 -0.428 -6.031 -0.644 1.00 0.00 C ATOM 166 C GLU A 14 0.477 -4.968 -1.260 1.00 0.00 C ATOM 167 O GLU A 14 0.414 -4.703 -2.462 1.00 0.00 O ATOM 168 CB GLU A 14 0.341 -7.345 -0.494 1.00 0.00 C ATOM 169 CG GLU A 14 1.136 -7.442 0.797 1.00 0.00 C ATOM 170 CD GLU A 14 1.288 -8.870 1.284 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.253 -9.531 1.512 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.440 -9.326 1.436 1.00 0.00 O ATOM 0 H GLU A 14 -1.534 -6.963 -2.162 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.744 -5.688 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.363 -8.176 -0.540 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.021 -7.457 -1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.124 -7.007 0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.643 -6.850 1.568 1.00 0.00 H new ATOM 179 N CYS A 15 1.317 -4.360 -0.429 1.00 0.00 N ATOM 180 CA CYS A 15 2.234 -3.325 -0.890 1.00 0.00 C ATOM 181 C CYS A 15 3.563 -3.932 -1.329 1.00 0.00 C ATOM 182 O CYS A 15 4.278 -4.533 -0.527 1.00 0.00 O ATOM 183 CB CYS A 15 2.471 -2.295 0.216 1.00 0.00 C ATOM 184 SG CYS A 15 3.479 -0.868 -0.300 1.00 0.00 S ATOM 0 H CYS A 15 1.381 -4.567 0.568 1.00 0.00 H new ATOM 0 HA CYS A 15 1.781 -2.829 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.507 -1.934 0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.960 -2.787 1.057 1.00 0.00 H new ATOM 0 HG CYS A 15 3.438 0.048 0.621 1.00 0.00 H new ATOM 189 N SER A 16 3.888 -3.769 -2.608 1.00 0.00 N ATOM 190 CA SER A 16 5.129 -4.304 -3.155 1.00 0.00 C ATOM 191 C SER A 16 6.339 -3.614 -2.532 1.00 0.00 C ATOM 192 O SER A 16 7.481 -4.003 -2.775 1.00 0.00 O ATOM 193 CB SER A 16 5.157 -4.132 -4.675 1.00 0.00 C ATOM 194 OG SER A 16 6.089 -5.017 -5.271 1.00 0.00 O ATOM 0 H SER A 16 3.309 -3.271 -3.284 1.00 0.00 H new ATOM 0 HA SER A 16 5.175 -5.366 -2.916 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.163 -4.316 -5.083 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.418 -3.103 -4.923 1.00 0.00 H new ATOM 0 HG SER A 16 6.908 -5.040 -4.734 1.00 0.00 H new ATOM 200 N GLU A 17 6.079 -2.588 -1.728 1.00 0.00 N ATOM 201 CA GLU A 17 7.146 -1.843 -1.071 1.00 0.00 C ATOM 202 C GLU A 17 7.496 -2.469 0.276 1.00 0.00 C ATOM 203 O GLU A 17 8.649 -2.822 0.529 1.00 0.00 O ATOM 204 CB GLU A 17 6.734 -0.383 -0.875 1.00 0.00 C ATOM 205 CG GLU A 17 7.903 0.588 -0.893 1.00 0.00 C ATOM 206 CD GLU A 17 8.747 0.460 -2.146 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.302 0.937 -3.211 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.852 -0.115 -2.062 1.00 0.00 O ATOM 0 H GLU A 17 5.139 -2.254 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 17 8.028 -1.881 -1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.030 -0.105 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.208 -0.287 0.075 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.525 1.608 -0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.529 0.414 -0.018 1.00 0.00 H new ATOM 215 N CYS A 18 6.494 -2.603 1.138 1.00 0.00 N ATOM 216 CA CYS A 18 6.694 -3.184 2.460 1.00 0.00 C ATOM 217 C CYS A 18 6.082 -4.580 2.539 1.00 0.00 C ATOM 218 O CYS A 18 6.714 -5.520 3.019 1.00 0.00 O ATOM 219 CB CYS A 18 6.079 -2.285 3.534 1.00 0.00 C ATOM 220 SG CYS A 18 4.321 -1.895 3.260 1.00 0.00 S ATOM 0 H CYS A 18 5.534 -2.317 0.944 1.00 0.00 H new ATOM 0 HA CYS A 18 7.767 -3.266 2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.185 -2.771 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.644 -1.354 3.580 1.00 0.00 H new ATOM 0 HG CYS A 18 4.168 -1.395 2.070 1.00 0.00 H new ATOM 225 N GLY A 19 4.848 -4.707 2.062 1.00 0.00 N ATOM 226 CA GLY A 19 4.171 -5.990 2.087 1.00 0.00 C ATOM 227 C GLY A 19 2.894 -5.957 2.903 1.00 0.00 C ATOM 228 O GLY A 19 2.358 -7.001 3.274 1.00 0.00 O ATOM 0 H GLY A 19 4.305 -3.944 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.938 -6.294 1.067 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.842 -6.743 2.499 1.00 0.00 H new ATOM 232 N LYS A 20 2.406 -4.754 3.187 1.00 0.00 N ATOM 233 CA LYS A 20 1.185 -4.587 3.965 1.00 0.00 C ATOM 234 C LYS A 20 -0.046 -4.891 3.117 1.00 0.00 C ATOM 235 O LYS A 20 -0.188 -4.381 2.006 1.00 0.00 O ATOM 236 CB LYS A 20 1.098 -3.163 4.518 1.00 0.00 C ATOM 237 CG LYS A 20 0.184 -3.032 5.724 1.00 0.00 C ATOM 238 CD LYS A 20 0.204 -1.622 6.289 1.00 0.00 C ATOM 239 CE LYS A 20 -0.662 -1.508 7.534 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.279 -0.337 8.370 1.00 0.00 N ATOM 0 H LYS A 20 2.839 -3.880 2.889 1.00 0.00 H new ATOM 0 HA LYS A 20 1.215 -5.291 4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.098 -2.828 4.793 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.744 -2.498 3.731 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.835 -3.297 5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.494 -3.738 6.495 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.229 -1.340 6.530 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.150 -0.921 5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.708 -1.419 7.242 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.572 -2.420 8.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.892 -0.294 9.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.712 -0.434 8.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.389 0.536 7.816 1.00 0.00 H new ATOM 254 N ALA A 21 -0.935 -5.723 3.650 1.00 0.00 N ATOM 255 CA ALA A 21 -2.156 -6.091 2.943 1.00 0.00 C ATOM 256 C ALA A 21 -3.308 -5.166 3.320 1.00 0.00 C ATOM 257 O ALA A 21 -3.545 -4.901 4.499 1.00 0.00 O ATOM 258 CB ALA A 21 -2.520 -7.538 3.238 1.00 0.00 C ATOM 0 H ALA A 21 -0.833 -6.155 4.568 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.974 -5.984 1.874 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.433 -7.800 2.704 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.710 -8.191 2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.678 -7.662 4.309 1.00 0.00 H new ATOM 264 N PHE A 22 -4.022 -4.677 2.312 1.00 0.00 N ATOM 265 CA PHE A 22 -5.150 -3.780 2.537 1.00 0.00 C ATOM 266 C PHE A 22 -6.443 -4.386 2.002 1.00 0.00 C ATOM 267 O PHE A 22 -6.427 -5.419 1.333 1.00 0.00 O ATOM 268 CB PHE A 22 -4.893 -2.427 1.870 1.00 0.00 C ATOM 269 CG PHE A 22 -3.665 -1.729 2.382 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.412 -2.056 1.891 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.765 -0.746 3.353 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.280 -1.416 2.360 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.637 -0.103 3.826 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.393 -0.437 3.329 1.00 0.00 C ATOM 0 H PHE A 22 -3.840 -4.887 1.331 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.257 -3.634 3.612 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.796 -2.574 0.794 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.759 -1.784 2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.318 -2.820 1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.735 -0.479 3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.308 -1.681 1.970 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.729 0.661 4.584 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.510 0.065 3.696 1.00 0.00 H new ATOM 284 N ALA A 23 -7.563 -3.737 2.303 1.00 0.00 N ATOM 285 CA ALA A 23 -8.866 -4.210 1.851 1.00 0.00 C ATOM 286 C ALA A 23 -9.239 -3.592 0.508 1.00 0.00 C ATOM 287 O ALA A 23 -9.709 -4.284 -0.395 1.00 0.00 O ATOM 288 CB ALA A 23 -9.930 -3.898 2.892 1.00 0.00 C ATOM 0 H ALA A 23 -7.594 -2.882 2.858 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.808 -5.290 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.898 -4.257 2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.678 -4.393 3.830 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.978 -2.821 3.051 1.00 0.00 H new ATOM 294 N ARG A 24 -9.028 -2.286 0.384 1.00 0.00 N ATOM 295 CA ARG A 24 -9.345 -1.575 -0.849 1.00 0.00 C ATOM 296 C ARG A 24 -8.079 -1.286 -1.650 1.00 0.00 C ATOM 297 O ARG A 24 -7.004 -1.086 -1.084 1.00 0.00 O ATOM 298 CB ARG A 24 -10.072 -0.266 -0.535 1.00 0.00 C ATOM 299 CG ARG A 24 -11.251 -0.436 0.410 1.00 0.00 C ATOM 300 CD ARG A 24 -11.475 0.811 1.251 1.00 0.00 C ATOM 301 NE ARG A 24 -12.774 0.796 1.917 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.071 -0.010 2.931 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.165 -0.862 3.392 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.275 0.035 3.485 1.00 0.00 N ATOM 0 H ARG A 24 -8.639 -1.699 1.122 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.997 -2.210 -1.448 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.364 0.437 -0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.425 0.177 -1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.151 -0.655 -0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.075 -1.290 1.064 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.685 0.891 1.998 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.403 1.694 0.616 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.493 1.439 1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.238 -0.900 2.968 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.395 -1.480 4.170 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.974 0.689 3.133 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.502 -0.584 4.263 1.00 0.00 H new ATOM 318 N LYS A 25 -8.214 -1.266 -2.972 1.00 0.00 N ATOM 319 CA LYS A 25 -7.082 -1.001 -3.853 1.00 0.00 C ATOM 320 C LYS A 25 -6.574 0.425 -3.671 1.00 0.00 C ATOM 321 O LYS A 25 -5.392 0.644 -3.402 1.00 0.00 O ATOM 322 CB LYS A 25 -7.482 -1.229 -5.312 1.00 0.00 C ATOM 323 CG LYS A 25 -6.449 -0.733 -6.310 1.00 0.00 C ATOM 324 CD LYS A 25 -5.243 -1.655 -6.370 1.00 0.00 C ATOM 325 CE LYS A 25 -4.197 -1.142 -7.348 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.019 -2.049 -7.427 1.00 0.00 N ATOM 0 H LYS A 25 -9.096 -1.430 -3.457 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.279 -1.690 -3.591 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.648 -2.294 -5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.430 -0.726 -5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.902 -0.661 -7.299 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.127 0.271 -6.033 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.802 -1.744 -5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.562 -2.654 -6.668 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.644 -1.040 -8.337 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.870 -0.148 -7.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.329 -1.664 -8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.577 -2.127 -6.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.327 -2.991 -7.744 1.00 0.00 H new ATOM 340 N SER A 26 -7.473 1.393 -3.819 1.00 0.00 N ATOM 341 CA SER A 26 -7.114 2.799 -3.673 1.00 0.00 C ATOM 342 C SER A 26 -6.374 3.037 -2.361 1.00 0.00 C ATOM 343 O SER A 26 -5.337 3.702 -2.330 1.00 0.00 O ATOM 344 CB SER A 26 -8.367 3.675 -3.732 1.00 0.00 C ATOM 345 OG SER A 26 -9.236 3.396 -2.648 1.00 0.00 O ATOM 0 H SER A 26 -8.455 1.229 -4.040 1.00 0.00 H new ATOM 0 HA SER A 26 -6.452 3.068 -4.496 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.081 4.727 -3.711 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.889 3.505 -4.674 1.00 0.00 H new ATOM 0 HG SER A 26 -10.028 3.970 -2.708 1.00 0.00 H new ATOM 351 N THR A 27 -6.914 2.490 -1.276 1.00 0.00 N ATOM 352 CA THR A 27 -6.307 2.643 0.040 1.00 0.00 C ATOM 353 C THR A 27 -4.804 2.395 -0.015 1.00 0.00 C ATOM 354 O THR A 27 -4.010 3.231 0.418 1.00 0.00 O ATOM 355 CB THR A 27 -6.937 1.681 1.065 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.308 2.031 1.286 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.179 1.723 2.383 1.00 0.00 C ATOM 0 H THR A 27 -7.771 1.937 -1.283 1.00 0.00 H new ATOM 0 HA THR A 27 -6.492 3.670 0.355 1.00 0.00 H new ATOM 0 HB THR A 27 -6.881 0.669 0.664 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.610 1.649 2.136 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.642 1.036 3.091 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.143 1.429 2.216 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.208 2.735 2.787 1.00 0.00 H new ATOM 365 N LEU A 28 -4.419 1.242 -0.550 1.00 0.00 N ATOM 366 CA LEU A 28 -3.009 0.883 -0.663 1.00 0.00 C ATOM 367 C LEU A 28 -2.202 2.030 -1.262 1.00 0.00 C ATOM 368 O LEU A 28 -1.174 2.431 -0.716 1.00 0.00 O ATOM 369 CB LEU A 28 -2.849 -0.372 -1.523 1.00 0.00 C ATOM 370 CG LEU A 28 -1.429 -0.687 -1.993 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.492 -0.827 -0.803 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.415 -1.953 -2.837 1.00 0.00 C ATOM 0 H LEU A 28 -5.063 0.539 -0.913 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.630 0.680 0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.221 -1.226 -0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.487 -0.270 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.079 0.141 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.514 -1.051 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.479 0.105 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.839 -1.636 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.396 -2.162 -3.163 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.785 -2.790 -2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.054 -1.816 -3.709 1.00 0.00 H new ATOM 384 N ILE A 29 -2.676 2.556 -2.387 1.00 0.00 N ATOM 385 CA ILE A 29 -2.000 3.659 -3.058 1.00 0.00 C ATOM 386 C ILE A 29 -1.684 4.787 -2.081 1.00 0.00 C ATOM 387 O ILE A 29 -0.542 5.233 -1.981 1.00 0.00 O ATOM 388 CB ILE A 29 -2.848 4.220 -4.214 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.823 3.261 -5.406 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.344 5.596 -4.623 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.764 2.086 -5.257 1.00 0.00 C ATOM 0 H ILE A 29 -3.525 2.236 -2.852 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.070 3.259 -3.461 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.879 4.319 -3.873 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.083 3.812 -6.310 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.808 2.888 -5.540 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.954 5.979 -5.441 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.410 6.275 -3.773 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.306 5.522 -4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.693 1.449 -6.139 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.492 1.512 -4.372 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.786 2.449 -5.153 1.00 0.00 H new ATOM 403 N MET A 30 -2.705 5.241 -1.361 1.00 0.00 N ATOM 404 CA MET A 30 -2.535 6.315 -0.389 1.00 0.00 C ATOM 405 C MET A 30 -1.431 5.977 0.608 1.00 0.00 C ATOM 406 O MET A 30 -0.700 6.858 1.062 1.00 0.00 O ATOM 407 CB MET A 30 -3.848 6.570 0.355 1.00 0.00 C ATOM 408 CG MET A 30 -5.069 6.572 -0.551 1.00 0.00 C ATOM 409 SD MET A 30 -4.849 7.609 -2.010 1.00 0.00 S ATOM 410 CE MET A 30 -5.783 6.683 -3.226 1.00 0.00 C ATOM 0 H MET A 30 -3.657 4.883 -1.432 1.00 0.00 H new ATOM 0 HA MET A 30 -2.249 7.218 -0.929 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.976 5.806 1.122 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.785 7.529 0.868 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.285 5.551 -0.865 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.934 6.922 0.012 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.421 7.363 -3.790 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.096 6.181 -3.907 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.401 5.940 -2.722 1.00 0.00 H new ATOM 420 N HIS A 31 -1.314 4.696 0.943 1.00 0.00 N ATOM 421 CA HIS A 31 -0.298 4.242 1.886 1.00 0.00 C ATOM 422 C HIS A 31 1.093 4.315 1.263 1.00 0.00 C ATOM 423 O HIS A 31 2.005 4.916 1.830 1.00 0.00 O ATOM 424 CB HIS A 31 -0.593 2.811 2.336 1.00 0.00 C ATOM 425 CG HIS A 31 0.631 2.044 2.734 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.089 1.978 4.033 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.492 1.306 1.995 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.180 1.235 4.076 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.446 0.814 2.853 1.00 0.00 N ATOM 0 H HIS A 31 -1.910 3.954 0.576 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.323 4.901 2.754 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.284 2.839 3.178 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.097 2.281 1.528 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.439 1.136 0.930 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.757 1.010 4.961 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.232 0.220 2.588 1.00 0.00 H new ATOM 437 N GLN A 32 1.246 3.700 0.095 1.00 0.00 N ATOM 438 CA GLN A 32 2.526 3.695 -0.604 1.00 0.00 C ATOM 439 C GLN A 32 3.190 5.067 -0.533 1.00 0.00 C ATOM 440 O GLN A 32 4.415 5.176 -0.569 1.00 0.00 O ATOM 441 CB GLN A 32 2.332 3.284 -2.064 1.00 0.00 C ATOM 442 CG GLN A 32 1.995 1.813 -2.243 1.00 0.00 C ATOM 443 CD GLN A 32 1.906 1.407 -3.701 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.275 2.089 -4.509 1.00 0.00 O ATOM 445 NE2 GLN A 32 2.538 0.291 -4.045 1.00 0.00 N ATOM 0 H GLN A 32 0.500 3.199 -0.387 1.00 0.00 H new ATOM 0 HA GLN A 32 3.177 2.971 -0.114 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.535 3.886 -2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.242 3.510 -2.620 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.754 1.208 -1.747 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.046 1.599 -1.752 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.049 -0.243 -3.342 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.512 -0.032 -5.012 1.00 0.00 H new ATOM 454 N ARG A 33 2.372 6.110 -0.432 1.00 0.00 N ATOM 455 CA ARG A 33 2.881 7.474 -0.358 1.00 0.00 C ATOM 456 C ARG A 33 3.934 7.603 0.738 1.00 0.00 C ATOM 457 O ARG A 33 4.980 8.221 0.538 1.00 0.00 O ATOM 458 CB ARG A 33 1.736 8.454 -0.098 1.00 0.00 C ATOM 459 CG ARG A 33 0.746 8.553 -1.247 1.00 0.00 C ATOM 460 CD ARG A 33 -0.475 9.375 -0.862 1.00 0.00 C ATOM 461 NE ARG A 33 -0.130 10.764 -0.571 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.904 11.582 0.134 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.061 11.151 0.618 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.521 12.832 0.356 1.00 0.00 N ATOM 0 H ARG A 33 1.355 6.036 -0.400 1.00 0.00 H new ATOM 0 HA ARG A 33 3.346 7.714 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.204 8.148 0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.152 9.442 0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.233 9.006 -2.110 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.433 7.553 -1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.203 9.344 -1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.952 8.929 0.011 1.00 0.00 H new ATOM 0 HE ARG A 33 0.754 11.126 -0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.358 10.190 0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.654 11.781 1.159 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.369 13.166 -0.015 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.116 13.459 0.897 1.00 0.00 H new