USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 62:sc= 0.21 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 0.0791 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.66 X(o=-1.1,f=-1.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.69 K(o=-1.1,f=-6.4!) 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 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS :FLIP no HE2:sc= 0.0363 F(o=-0.74,f=0.036) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -7.987 -0.521 -1.588 1.00 0.00 N ATOM 136 CA TYR A 13 -7.173 0.688 -1.579 1.00 0.00 C ATOM 137 C TYR A 13 -5.990 0.542 -0.625 1.00 0.00 C ATOM 138 O TYR A 13 -5.475 1.529 -0.099 1.00 0.00 O ATOM 139 CB TYR A 13 -8.020 1.896 -1.176 1.00 0.00 C ATOM 140 CG TYR A 13 -9.386 1.920 -1.824 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.572 2.488 -3.078 1.00 0.00 C ATOM 142 CD2 TYR A 13 -10.491 1.376 -1.182 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.818 2.513 -3.674 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.741 1.395 -1.770 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.899 1.965 -3.017 1.00 0.00 C ATOM 146 OH TYR A 13 -13.143 1.987 -3.606 1.00 0.00 O ATOM 0 HA TYR A 13 -6.788 0.843 -2.587 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.141 1.900 -0.093 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.486 2.809 -1.440 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.727 2.918 -3.596 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.371 0.930 -0.206 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.945 2.959 -4.649 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.589 0.966 -1.257 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.794 1.559 -3.011 1.00 0.00 H new ATOM 156 N LYS A 14 -5.564 -0.697 -0.408 1.00 0.00 N ATOM 157 CA LYS A 14 -4.442 -0.976 0.480 1.00 0.00 C ATOM 158 C LYS A 14 -3.113 -0.741 -0.232 1.00 0.00 C ATOM 159 O LYS A 14 -2.996 -0.962 -1.438 1.00 0.00 O ATOM 160 CB LYS A 14 -4.512 -2.418 0.988 1.00 0.00 C ATOM 161 CG LYS A 14 -3.781 -3.411 0.101 1.00 0.00 C ATOM 162 CD LYS A 14 -3.718 -4.788 0.741 1.00 0.00 C ATOM 163 CE LYS A 14 -2.473 -5.547 0.308 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.698 -6.309 -0.951 1.00 0.00 N ATOM 0 H LYS A 14 -5.979 -1.525 -0.835 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.505 -0.295 1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.090 -2.462 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.557 -2.716 1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.285 -3.479 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.770 -3.052 -0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.725 -4.687 1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.606 -5.358 0.469 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.651 -4.845 0.166 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.173 -6.234 1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.826 -6.812 -1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.465 -6.996 -0.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.960 -5.651 -1.713 1.00 0.00 H new ATOM 178 N CYS A 15 -2.115 -0.293 0.521 1.00 0.00 N ATOM 179 CA CYS A 15 -0.794 -0.029 -0.037 1.00 0.00 C ATOM 180 C CYS A 15 -0.039 -1.331 -0.288 1.00 0.00 C ATOM 181 O CYS A 15 -0.274 -2.336 0.383 1.00 0.00 O ATOM 182 CB CYS A 15 0.012 0.867 0.906 1.00 0.00 C ATOM 183 SG CYS A 15 1.776 1.006 0.473 1.00 0.00 S ATOM 0 H CYS A 15 -2.196 -0.105 1.520 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.926 0.484 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.430 1.863 0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.072 0.478 1.921 1.00 0.00 H new ATOM 0 HG CYS A 15 1.893 1.549 -0.703 1.00 0.00 H new ATOM 188 N SER A 16 0.869 -1.305 -1.258 1.00 0.00 N ATOM 189 CA SER A 16 1.656 -2.484 -1.601 1.00 0.00 C ATOM 190 C SER A 16 3.122 -2.286 -1.226 1.00 0.00 C ATOM 191 O SER A 16 3.817 -3.238 -0.875 1.00 0.00 O ATOM 192 CB SER A 16 1.536 -2.787 -3.095 1.00 0.00 C ATOM 193 OG SER A 16 0.178 -2.885 -3.489 1.00 0.00 O ATOM 0 H SER A 16 1.078 -0.480 -1.821 1.00 0.00 H new ATOM 0 HA SER A 16 1.265 -3.329 -1.034 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.029 -2.002 -3.669 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.052 -3.720 -3.323 1.00 0.00 H new ATOM 0 HG SER A 16 0.129 -3.077 -4.449 1.00 0.00 H new ATOM 199 N GLU A 17 3.583 -1.041 -1.305 1.00 0.00 N ATOM 200 CA GLU A 17 4.966 -0.718 -0.975 1.00 0.00 C ATOM 201 C GLU A 17 5.338 -1.259 0.403 1.00 0.00 C ATOM 202 O GLU A 17 6.416 -1.823 0.591 1.00 0.00 O ATOM 203 CB GLU A 17 5.183 0.796 -1.016 1.00 0.00 C ATOM 204 CG GLU A 17 5.133 1.380 -2.417 1.00 0.00 C ATOM 205 CD GLU A 17 3.725 1.441 -2.975 1.00 0.00 C ATOM 206 OE1 GLU A 17 2.948 2.313 -2.534 1.00 0.00 O ATOM 207 OE2 GLU A 17 3.399 0.615 -3.854 1.00 0.00 O ATOM 0 H GLU A 17 3.020 -0.241 -1.594 1.00 0.00 H new ATOM 0 HA GLU A 17 5.609 -1.191 -1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.423 1.280 -0.402 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.150 1.028 -0.569 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.558 2.384 -2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.756 0.779 -3.079 1.00 0.00 H new ATOM 214 N CYS A 18 4.437 -1.083 1.364 1.00 0.00 N ATOM 215 CA CYS A 18 4.668 -1.551 2.725 1.00 0.00 C ATOM 216 C CYS A 18 3.639 -2.606 3.120 1.00 0.00 C ATOM 217 O CYS A 18 3.959 -3.577 3.804 1.00 0.00 O ATOM 218 CB CYS A 18 4.616 -0.379 3.706 1.00 0.00 C ATOM 219 SG CYS A 18 2.996 0.452 3.786 1.00 0.00 S ATOM 0 H CYS A 18 3.539 -0.619 1.225 1.00 0.00 H new ATOM 0 HA CYS A 18 5.659 -2.004 2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.877 -0.740 4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.374 0.352 3.423 1.00 0.00 H new ATOM 0 HG CYS A 18 2.533 0.617 2.583 1.00 0.00 H new ATOM 224 N GLY A 19 2.399 -2.407 2.682 1.00 0.00 N ATOM 225 CA GLY A 19 1.340 -3.349 3.000 1.00 0.00 C ATOM 226 C GLY A 19 0.230 -2.719 3.817 1.00 0.00 C ATOM 227 O GLY A 19 -0.559 -3.420 4.450 1.00 0.00 O ATOM 0 H GLY A 19 2.109 -1.611 2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.924 -3.749 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.760 -4.191 3.551 1.00 0.00 H new ATOM 231 N LYS A 20 0.168 -1.392 3.804 1.00 0.00 N ATOM 232 CA LYS A 20 -0.853 -0.666 4.550 1.00 0.00 C ATOM 233 C LYS A 20 -2.239 -0.923 3.966 1.00 0.00 C ATOM 234 O LYS A 20 -2.370 -1.336 2.814 1.00 0.00 O ATOM 235 CB LYS A 20 -0.554 0.835 4.537 1.00 0.00 C ATOM 236 CG LYS A 20 -1.042 1.563 5.777 1.00 0.00 C ATOM 237 CD LYS A 20 0.023 1.594 6.861 1.00 0.00 C ATOM 238 CE LYS A 20 -0.024 0.342 7.724 1.00 0.00 C ATOM 239 NZ LYS A 20 0.855 0.460 8.920 1.00 0.00 N ATOM 0 H LYS A 20 0.813 -0.797 3.285 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.838 -1.024 5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.522 0.982 4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.018 1.282 3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.324 2.582 5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.937 1.073 6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.008 1.685 6.403 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.119 2.475 7.487 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.050 0.160 8.044 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.283 -0.520 7.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.795 -0.413 9.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.838 0.609 8.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.546 1.267 9.499 1.00 0.00 H new ATOM 253 N ALA A 21 -3.269 -0.675 4.768 1.00 0.00 N ATOM 254 CA ALA A 21 -4.645 -0.877 4.329 1.00 0.00 C ATOM 255 C ALA A 21 -5.524 0.306 4.718 1.00 0.00 C ATOM 256 O ALA A 21 -5.374 0.875 5.800 1.00 0.00 O ATOM 257 CB ALA A 21 -5.202 -2.166 4.915 1.00 0.00 C ATOM 0 H ALA A 21 -3.177 -0.334 5.725 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.646 -0.955 3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.230 -2.304 4.579 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.595 -3.009 4.583 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.180 -2.110 6.003 1.00 0.00 H new ATOM 263 N PHE A 22 -6.442 0.673 3.830 1.00 0.00 N ATOM 264 CA PHE A 22 -7.344 1.790 4.080 1.00 0.00 C ATOM 265 C PHE A 22 -8.758 1.465 3.605 1.00 0.00 C ATOM 266 O PHE A 22 -9.016 0.377 3.090 1.00 0.00 O ATOM 267 CB PHE A 22 -6.836 3.051 3.378 1.00 0.00 C ATOM 268 CG PHE A 22 -5.420 3.404 3.730 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.131 4.072 4.909 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.377 3.068 2.882 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.828 4.398 5.235 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.072 3.391 3.203 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.797 4.056 4.382 1.00 0.00 C ATOM 0 H PHE A 22 -6.581 0.213 2.930 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.372 1.967 5.155 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.910 2.911 2.299 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.485 3.887 3.636 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.933 4.341 5.581 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.586 2.547 1.959 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.616 4.920 6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.268 3.124 2.533 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.778 4.308 4.636 1.00 0.00 H new ATOM 283 N HIS A 23 -9.669 2.415 3.784 1.00 0.00 N ATOM 284 CA HIS A 23 -11.057 2.230 3.374 1.00 0.00 C ATOM 285 C HIS A 23 -11.381 3.083 2.151 1.00 0.00 C ATOM 286 O HIS A 23 -11.998 2.609 1.198 1.00 0.00 O ATOM 287 CB HIS A 23 -12.002 2.586 4.523 1.00 0.00 C ATOM 288 CG HIS A 23 -11.540 2.082 5.856 1.00 0.00 C ATOM 289 ND1 HIS A 23 -11.208 0.764 6.089 1.00 0.00 N ATOM 290 CD2 HIS A 23 -11.354 2.729 7.030 1.00 0.00 C ATOM 291 CE1 HIS A 23 -10.840 0.622 7.349 1.00 0.00 C ATOM 292 NE2 HIS A 23 -10.919 1.799 7.942 1.00 0.00 N ATOM 0 H HIS A 23 -9.472 3.321 4.210 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.195 1.181 3.111 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.110 3.670 4.571 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.989 2.176 4.311 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.517 3.780 7.215 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.527 -0.301 7.816 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.694 1.987 8.919 1.00 0.00 H new ATOM 300 N ARG A 24 -10.961 4.344 2.187 1.00 0.00 N ATOM 301 CA ARG A 24 -11.208 5.263 1.082 1.00 0.00 C ATOM 302 C ARG A 24 -9.913 5.580 0.339 1.00 0.00 C ATOM 303 O ARG A 24 -8.868 5.793 0.954 1.00 0.00 O ATOM 304 CB ARG A 24 -11.841 6.556 1.599 1.00 0.00 C ATOM 305 CG ARG A 24 -13.159 6.340 2.326 1.00 0.00 C ATOM 306 CD ARG A 24 -14.240 5.838 1.382 1.00 0.00 C ATOM 307 NE ARG A 24 -15.471 5.497 2.092 1.00 0.00 N ATOM 308 CZ ARG A 24 -16.358 6.399 2.498 1.00 0.00 C ATOM 309 NH1 ARG A 24 -16.152 7.688 2.265 1.00 0.00 N ATOM 310 NH2 ARG A 24 -17.454 6.011 3.137 1.00 0.00 N ATOM 0 H ARG A 24 -10.449 4.752 2.969 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.897 4.781 0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.141 7.049 2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.005 7.231 0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.017 5.621 3.133 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.480 7.275 2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.452 6.602 0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.875 4.961 0.847 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.659 4.514 2.286 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.311 7.989 1.773 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.835 8.378 2.578 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.616 5.020 3.317 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.135 6.704 3.449 1.00 0.00 H new ATOM 324 N HIS A 25 -9.990 5.608 -0.988 1.00 0.00 N ATOM 325 CA HIS A 25 -8.825 5.899 -1.815 1.00 0.00 C ATOM 326 C HIS A 25 -8.064 7.106 -1.276 1.00 0.00 C ATOM 327 O HIS A 25 -6.839 7.076 -1.152 1.00 0.00 O ATOM 328 CB HIS A 25 -9.251 6.154 -3.261 1.00 0.00 C ATOM 329 CG HIS A 25 -8.131 6.027 -4.247 1.00 0.00 C ATOM 330 ND1 HIS A 25 -6.789 6.072 -4.074 1.00 0.00 N flip ATOM 331 CD2 HIS A 25 -8.335 5.829 -5.597 1.00 0.00 C flip ATOM 332 CE1 HIS A 25 -6.213 5.901 -5.308 1.00 0.00 C flip ATOM 333 NE2 HIS A 25 -7.167 5.756 -6.210 1.00 0.00 N flip ATOM 0 H HIS A 25 -10.847 5.433 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.164 5.033 -1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.040 5.451 -3.528 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.677 7.155 -3.334 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -6.297 6.208 -3.191 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.299 5.747 -6.077 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.152 5.887 -5.509 1.00 0.00 H new ATOM 341 N THR A 26 -8.797 8.168 -0.958 1.00 0.00 N ATOM 342 CA THR A 26 -8.191 9.386 -0.434 1.00 0.00 C ATOM 343 C THR A 26 -7.099 9.064 0.580 1.00 0.00 C ATOM 344 O THR A 26 -5.940 9.441 0.400 1.00 0.00 O ATOM 345 CB THR A 26 -9.242 10.295 0.230 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.199 10.729 -0.742 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.581 11.505 0.874 1.00 0.00 C ATOM 0 H THR A 26 -9.812 8.209 -1.054 1.00 0.00 H new ATOM 0 HA THR A 26 -7.752 9.911 -1.282 1.00 0.00 H new ATOM 0 HB THR A 26 -9.748 9.721 1.006 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.865 11.305 -0.311 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.343 12.133 1.337 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.874 11.172 1.634 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.052 12.078 0.113 1.00 0.00 H new ATOM 355 N HIS A 27 -7.475 8.366 1.646 1.00 0.00 N ATOM 356 CA HIS A 27 -6.527 7.992 2.690 1.00 0.00 C ATOM 357 C HIS A 27 -5.338 7.240 2.099 1.00 0.00 C ATOM 358 O HIS A 27 -4.189 7.487 2.467 1.00 0.00 O ATOM 359 CB HIS A 27 -7.215 7.131 3.750 1.00 0.00 C ATOM 360 CG HIS A 27 -8.205 7.885 4.583 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.673 7.425 5.795 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.816 9.074 4.372 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.531 8.298 6.294 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.635 9.308 5.449 1.00 0.00 N ATOM 0 H HIS A 27 -8.430 8.047 1.810 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.161 8.906 3.158 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.723 6.301 3.259 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.457 6.699 4.403 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.684 9.719 3.516 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.057 8.202 7.232 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.227 10.129 5.576 1.00 0.00 H new ATOM 372 N LEU A 28 -5.622 6.321 1.183 1.00 0.00 N ATOM 373 CA LEU A 28 -4.577 5.531 0.542 1.00 0.00 C ATOM 374 C LEU A 28 -3.577 6.432 -0.177 1.00 0.00 C ATOM 375 O LEU A 28 -2.374 6.362 0.071 1.00 0.00 O ATOM 376 CB LEU A 28 -5.193 4.542 -0.449 1.00 0.00 C ATOM 377 CG LEU A 28 -4.244 3.967 -1.502 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.188 3.090 -0.847 1.00 0.00 C ATOM 379 CD2 LEU A 28 -5.021 3.179 -2.547 1.00 0.00 C ATOM 0 H LEU A 28 -6.567 6.105 0.867 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.048 4.977 1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.623 3.714 0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.016 5.039 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.741 4.795 -2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.522 2.690 -1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.611 3.683 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.673 2.267 -0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.330 2.777 -3.288 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.552 2.359 -2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.739 3.836 -3.039 1.00 0.00 H new ATOM 391 N ASN A 29 -4.085 7.278 -1.067 1.00 0.00 N ATOM 392 CA ASN A 29 -3.236 8.194 -1.820 1.00 0.00 C ATOM 393 C ASN A 29 -2.449 9.103 -0.881 1.00 0.00 C ATOM 394 O ASN A 29 -1.298 9.445 -1.154 1.00 0.00 O ATOM 395 CB ASN A 29 -4.084 9.040 -2.774 1.00 0.00 C ATOM 396 CG ASN A 29 -3.237 9.878 -3.711 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.199 9.428 -4.198 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.676 11.104 -3.969 1.00 0.00 N ATOM 0 H ASN A 29 -5.079 7.348 -1.284 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.529 7.601 -2.400 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.730 8.385 -3.360 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.735 9.694 -2.194 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.148 11.714 -4.593 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.542 11.436 -3.543 1.00 0.00 H new ATOM 405 N GLU A 30 -3.077 9.489 0.225 1.00 0.00 N ATOM 406 CA GLU A 30 -2.434 10.358 1.204 1.00 0.00 C ATOM 407 C GLU A 30 -1.228 9.667 1.835 1.00 0.00 C ATOM 408 O GLU A 30 -0.144 10.245 1.925 1.00 0.00 O ATOM 409 CB GLU A 30 -3.431 10.763 2.291 1.00 0.00 C ATOM 410 CG GLU A 30 -4.434 11.810 1.837 1.00 0.00 C ATOM 411 CD GLU A 30 -5.225 12.399 2.990 1.00 0.00 C ATOM 412 OE1 GLU A 30 -5.943 11.634 3.667 1.00 0.00 O ATOM 413 OE2 GLU A 30 -5.126 13.623 3.214 1.00 0.00 O ATOM 0 H GLU A 30 -4.029 9.214 0.466 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.088 11.253 0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.970 9.877 2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.882 11.147 3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.908 12.610 1.316 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.122 11.362 1.120 1.00 0.00 H new ATOM 420 N HIS A 31 -1.425 8.427 2.271 1.00 0.00 N ATOM 421 CA HIS A 31 -0.355 7.657 2.895 1.00 0.00 C ATOM 422 C HIS A 31 0.830 7.506 1.945 1.00 0.00 C ATOM 423 O HIS A 31 1.985 7.622 2.355 1.00 0.00 O ATOM 424 CB HIS A 31 -0.867 6.279 3.313 1.00 0.00 C ATOM 425 CG HIS A 31 0.211 5.245 3.417 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.061 5.149 4.499 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.576 4.257 2.566 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.902 4.149 4.309 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.629 3.590 3.143 1.00 0.00 N ATOM 0 H HIS A 31 -2.315 7.934 2.204 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.021 8.196 3.782 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.371 6.365 4.276 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.612 5.943 2.592 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.043 5.756 5.318 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.123 4.035 1.611 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.681 3.840 4.991 1.00 0.00 H new ATOM 437 N ARG A 32 0.535 7.245 0.676 1.00 0.00 N ATOM 438 CA ARG A 32 1.576 7.076 -0.331 1.00 0.00 C ATOM 439 C ARG A 32 2.551 8.249 -0.307 1.00 0.00 C ATOM 440 O ARG A 32 3.655 8.162 -0.845 1.00 0.00 O ATOM 441 CB ARG A 32 0.953 6.946 -1.722 1.00 0.00 C ATOM 442 CG ARG A 32 0.398 5.561 -2.014 1.00 0.00 C ATOM 443 CD ARG A 32 -0.501 5.568 -3.240 1.00 0.00 C ATOM 444 NE ARG A 32 -0.593 4.248 -3.859 1.00 0.00 N ATOM 445 CZ ARG A 32 0.419 3.656 -4.482 1.00 0.00 C ATOM 446 NH1 ARG A 32 1.595 4.263 -4.569 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.257 2.454 -5.019 1.00 0.00 N ATOM 0 H ARG A 32 -0.416 7.146 0.321 1.00 0.00 H new ATOM 0 HA ARG A 32 2.126 6.164 -0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.151 7.678 -1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.705 7.193 -2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.221 4.863 -2.169 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.164 5.204 -1.151 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.498 5.906 -2.957 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.117 6.283 -3.967 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.484 3.754 -3.810 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.724 5.187 -4.157 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.371 3.806 -5.048 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.646 1.984 -4.954 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.035 2.000 -5.497 1.00 0.00 H new ATOM 461 N ARG A 33 2.136 9.345 0.321 1.00 0.00 N ATOM 462 CA ARG A 33 2.972 10.535 0.414 1.00 0.00 C ATOM 463 C ARG A 33 4.350 10.190 0.972 1.00 0.00 C ATOM 464 O ARG A 33 5.360 10.751 0.548 1.00 0.00 O ATOM 465 CB ARG A 33 2.301 11.588 1.298 1.00 0.00 C ATOM 466 CG ARG A 33 1.201 12.364 0.592 1.00 0.00 C ATOM 467 CD ARG A 33 0.666 13.489 1.465 1.00 0.00 C ATOM 468 NE ARG A 33 1.542 14.657 1.450 1.00 0.00 N ATOM 469 CZ ARG A 33 1.597 15.522 0.443 1.00 0.00 C ATOM 470 NH1 ARG A 33 0.830 15.350 -0.625 1.00 0.00 N ATOM 471 NH2 ARG A 33 2.420 16.561 0.503 1.00 0.00 N ATOM 0 H ARG A 33 1.226 9.433 0.773 1.00 0.00 H new ATOM 0 HA ARG A 33 3.097 10.940 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.882 11.099 2.177 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.058 12.288 1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.586 12.777 -0.340 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.388 11.687 0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.327 13.776 1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.555 13.132 2.489 1.00 0.00 H new ATOM 0 HE ARG A 33 2.145 14.818 2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.196 14.552 -0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.874 16.015 -1.397 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.011 16.696 1.323 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.461 17.224 -0.271 1.00 0.00 H new ATOM 485 N ILE A 34 4.381 9.264 1.924 1.00 0.00 N ATOM 486 CA ILE A 34 5.634 8.844 2.539 1.00 0.00 C ATOM 487 C ILE A 34 6.424 7.929 1.609 1.00 0.00 C ATOM 488 O ILE A 34 7.642 7.798 1.736 1.00 0.00 O ATOM 489 CB ILE A 34 5.390 8.114 3.873 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.691 6.775 3.627 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.564 8.984 4.809 1.00 0.00 C ATOM 492 CD1 ILE A 34 5.033 5.717 4.652 1.00 0.00 C ATOM 0 H ILE A 34 3.553 8.790 2.286 1.00 0.00 H new ATOM 0 HA ILE A 34 6.210 9.749 2.730 1.00 0.00 H new ATOM 0 HB ILE A 34 6.353 7.918 4.344 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.612 6.932 3.625 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.961 6.410 2.636 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.400 8.455 5.748 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.097 9.915 5.006 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.603 9.207 4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.502 4.795 4.415 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.107 5.531 4.638 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.737 6.061 5.643 1.00 0.00 H new ATOM 504 N HIS A 35 5.722 7.298 0.673 1.00 0.00 N ATOM 505 CA HIS A 35 6.358 6.397 -0.282 1.00 0.00 C ATOM 506 C HIS A 35 6.878 7.166 -1.492 1.00 0.00 C ATOM 507 O HIS A 35 7.820 6.735 -2.158 1.00 0.00 O ATOM 508 CB HIS A 35 5.371 5.319 -0.733 1.00 0.00 C ATOM 509 CG HIS A 35 5.154 4.243 0.285 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.174 3.703 1.040 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.024 3.606 0.673 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.681 2.780 1.846 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.379 2.701 1.643 1.00 0.00 N ATOM 0 H HIS A 35 4.713 7.394 0.555 1.00 0.00 H new ATOM 0 HA HIS A 35 7.204 5.920 0.213 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.414 5.788 -0.964 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.736 4.867 -1.655 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.029 3.778 0.291 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.247 2.190 2.552 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.740 2.070 2.128 1.00 0.00 H new ATOM 521 N THR A 36 6.257 8.307 -1.774 1.00 0.00 N ATOM 522 CA THR A 36 6.656 9.135 -2.905 1.00 0.00 C ATOM 523 C THR A 36 7.552 10.284 -2.456 1.00 0.00 C ATOM 524 O THR A 36 8.376 10.778 -3.225 1.00 0.00 O ATOM 525 CB THR A 36 5.430 9.711 -3.639 1.00 0.00 C ATOM 526 OG1 THR A 36 5.814 10.186 -4.935 1.00 0.00 O ATOM 527 CG2 THR A 36 4.806 10.847 -2.842 1.00 0.00 C ATOM 0 H THR A 36 5.475 8.679 -1.234 1.00 0.00 H new ATOM 0 HA THR A 36 7.210 8.492 -3.588 1.00 0.00 H new ATOM 0 HB THR A 36 4.692 8.916 -3.747 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.029 10.549 -5.396 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.942 11.238 -3.380 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.489 10.476 -1.867 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.539 11.642 -2.707 1.00 0.00 H new