USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 25 HIS : no HE2:sc= -0.204 X(o=-0.42,f=-0.58) USER MOD Set 1.2: A 29 THR OG1 : rot 13:sc= -0.214 USER MOD Set 2.1: A 15 CYS SG : rot -70:sc= -0.796 USER MOD Set 2.2: A 18 CYS SG : rot -37:sc= -1.03 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.48 K(o=-7.3,f=-8.9) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -4.01 K(o=-7.3,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.28 USER MOD Single : A 24 HIS : no HD1:sc= -0.864 K(o=-0.86,f=-2.6!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.103 K(o=-0.1,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.619 -5.465 -0.001 1.00 0.00 N ATOM 139 CA TYR A 13 -3.656 -4.374 0.084 1.00 0.00 C ATOM 140 C TYR A 13 -2.340 -4.855 0.689 1.00 0.00 C ATOM 141 O TYR A 13 -2.298 -5.300 1.836 1.00 0.00 O ATOM 142 CB TYR A 13 -4.225 -3.228 0.921 1.00 0.00 C ATOM 143 CG TYR A 13 -5.552 -2.708 0.413 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.749 -3.272 0.838 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.608 -1.656 -0.492 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.963 -2.801 0.377 1.00 0.00 C ATOM 147 CE2 TYR A 13 -6.817 -1.178 -0.957 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.992 -1.754 -0.520 1.00 0.00 C ATOM 149 OH TYR A 13 -9.199 -1.282 -0.983 1.00 0.00 O ATOM 0 HA TYR A 13 -3.461 -4.016 -0.927 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.347 -3.566 1.950 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.506 -2.409 0.938 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.730 -4.092 1.540 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.690 -1.204 -0.838 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.884 -3.250 0.717 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.843 -0.358 -1.659 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.043 -0.542 -1.607 1.00 0.00 H new ATOM 159 N GLU A 14 -1.268 -4.762 -0.092 1.00 0.00 N ATOM 160 CA GLU A 14 0.049 -5.187 0.367 1.00 0.00 C ATOM 161 C GLU A 14 1.121 -4.185 -0.052 1.00 0.00 C ATOM 162 O GLU A 14 1.013 -3.543 -1.098 1.00 0.00 O ATOM 163 CB GLU A 14 0.385 -6.572 -0.191 1.00 0.00 C ATOM 164 CG GLU A 14 1.702 -7.131 0.319 1.00 0.00 C ATOM 165 CD GLU A 14 2.122 -8.393 -0.409 1.00 0.00 C ATOM 166 OE1 GLU A 14 2.012 -8.425 -1.653 1.00 0.00 O ATOM 167 OE2 GLU A 14 2.561 -9.348 0.265 1.00 0.00 O ATOM 0 H GLU A 14 -1.286 -4.397 -1.044 1.00 0.00 H new ATOM 0 HA GLU A 14 0.028 -5.236 1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.418 -7.263 0.067 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.420 -6.517 -1.279 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.480 -6.376 0.208 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.614 -7.343 1.385 1.00 0.00 H new ATOM 174 N CYS A 15 2.155 -4.055 0.772 1.00 0.00 N ATOM 175 CA CYS A 15 3.247 -3.131 0.489 1.00 0.00 C ATOM 176 C CYS A 15 4.260 -3.761 -0.463 1.00 0.00 C ATOM 177 O CYS A 15 4.685 -4.900 -0.270 1.00 0.00 O ATOM 178 CB CYS A 15 3.941 -2.717 1.788 1.00 0.00 C ATOM 179 SG CYS A 15 4.662 -1.045 1.746 1.00 0.00 S ATOM 0 H CYS A 15 2.260 -4.578 1.641 1.00 0.00 H new ATOM 0 HA CYS A 15 2.827 -2.246 0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.221 -2.770 2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.730 -3.436 2.011 1.00 0.00 H new ATOM 0 HG CYS A 15 5.692 -1.036 0.953 1.00 0.00 H new ATOM 184 N ASP A 16 4.641 -3.011 -1.492 1.00 0.00 N ATOM 185 CA ASP A 16 5.604 -3.494 -2.474 1.00 0.00 C ATOM 186 C ASP A 16 7.032 -3.328 -1.962 1.00 0.00 C ATOM 187 O ASP A 16 7.989 -3.380 -2.735 1.00 0.00 O ATOM 188 CB ASP A 16 5.434 -2.746 -3.798 1.00 0.00 C ATOM 189 CG ASP A 16 5.950 -3.540 -4.982 1.00 0.00 C ATOM 190 OD1 ASP A 16 5.300 -4.539 -5.356 1.00 0.00 O ATOM 191 OD2 ASP A 16 7.004 -3.163 -5.534 1.00 0.00 O ATOM 0 H ASP A 16 4.297 -2.067 -1.667 1.00 0.00 H new ATOM 0 HA ASP A 16 5.417 -4.555 -2.638 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.379 -2.517 -3.950 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.962 -1.794 -3.745 1.00 0.00 H new ATOM 196 N VAL A 17 7.167 -3.127 -0.655 1.00 0.00 N ATOM 197 CA VAL A 17 8.477 -2.953 -0.040 1.00 0.00 C ATOM 198 C VAL A 17 8.679 -3.933 1.110 1.00 0.00 C ATOM 199 O VAL A 17 9.644 -4.698 1.127 1.00 0.00 O ATOM 200 CB VAL A 17 8.665 -1.517 0.484 1.00 0.00 C ATOM 201 CG1 VAL A 17 9.997 -1.382 1.207 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.564 -0.516 -0.657 1.00 0.00 C ATOM 0 H VAL A 17 6.385 -3.081 -0.002 1.00 0.00 H new ATOM 0 HA VAL A 17 9.219 -3.149 -0.814 1.00 0.00 H new ATOM 0 HB VAL A 17 7.869 -1.302 1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.112 -0.361 1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.025 -2.072 2.050 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.810 -1.616 0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.699 0.493 -0.269 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.337 -0.727 -1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.583 -0.596 -1.125 1.00 0.00 H new ATOM 212 N CYS A 18 7.761 -3.906 2.071 1.00 0.00 N ATOM 213 CA CYS A 18 7.836 -4.791 3.226 1.00 0.00 C ATOM 214 C CYS A 18 6.644 -5.744 3.261 1.00 0.00 C ATOM 215 O CYS A 18 6.308 -6.296 4.308 1.00 0.00 O ATOM 216 CB CYS A 18 7.888 -3.975 4.519 1.00 0.00 C ATOM 217 SG CYS A 18 6.453 -2.880 4.764 1.00 0.00 S ATOM 0 H CYS A 18 6.956 -3.280 2.072 1.00 0.00 H new ATOM 0 HA CYS A 18 8.748 -5.381 3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.959 -4.659 5.365 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.796 -3.372 4.520 1.00 0.00 H new ATOM 0 HG CYS A 18 6.077 -2.394 3.618 1.00 0.00 H new ATOM 222 N ARG A 19 6.010 -5.930 2.108 1.00 0.00 N ATOM 223 CA ARG A 19 4.855 -6.814 2.006 1.00 0.00 C ATOM 224 C ARG A 19 3.983 -6.716 3.254 1.00 0.00 C ATOM 225 O ARG A 19 3.696 -7.721 3.905 1.00 0.00 O ATOM 226 CB ARG A 19 5.310 -8.260 1.801 1.00 0.00 C ATOM 227 CG ARG A 19 5.502 -8.638 0.341 1.00 0.00 C ATOM 228 CD ARG A 19 6.673 -7.891 -0.278 1.00 0.00 C ATOM 229 NE ARG A 19 7.281 -8.640 -1.375 1.00 0.00 N ATOM 230 CZ ARG A 19 6.744 -8.736 -2.586 1.00 0.00 C ATOM 231 NH1 ARG A 19 5.594 -8.132 -2.855 1.00 0.00 N ATOM 232 NH2 ARG A 19 7.357 -9.435 -3.532 1.00 0.00 N ATOM 0 H ARG A 19 6.276 -5.481 1.232 1.00 0.00 H new ATOM 0 HA ARG A 19 4.264 -6.500 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.248 -8.416 2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.575 -8.930 2.247 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.671 -9.712 0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.592 -8.416 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.332 -6.923 -0.645 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.424 -7.695 0.488 1.00 0.00 H new ATOM 0 HE ARG A 19 8.167 -9.115 -1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.120 -7.592 -2.131 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.184 -8.207 -3.786 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.242 -9.900 -3.330 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.943 -9.508 -4.461 1.00 0.00 H new ATOM 246 N LYS A 20 3.565 -5.498 3.582 1.00 0.00 N ATOM 247 CA LYS A 20 2.725 -5.267 4.751 1.00 0.00 C ATOM 248 C LYS A 20 1.248 -5.272 4.370 1.00 0.00 C ATOM 249 O LYS A 20 0.841 -4.609 3.416 1.00 0.00 O ATOM 250 CB LYS A 20 3.088 -3.934 5.410 1.00 0.00 C ATOM 251 CG LYS A 20 2.498 -3.762 6.799 1.00 0.00 C ATOM 252 CD LYS A 20 3.303 -2.775 7.628 1.00 0.00 C ATOM 253 CE LYS A 20 3.076 -2.983 9.118 1.00 0.00 C ATOM 254 NZ LYS A 20 4.224 -2.488 9.928 1.00 0.00 N ATOM 0 H LYS A 20 3.794 -4.656 3.055 1.00 0.00 H new ATOM 0 HA LYS A 20 2.902 -6.076 5.460 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.173 -3.853 5.473 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.743 -3.118 4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.468 -3.415 6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.470 -4.727 7.306 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.363 -2.887 7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.025 -1.757 7.355 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.166 -2.465 9.423 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.921 -4.043 9.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.031 -2.648 10.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.087 -3.000 9.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.356 -1.471 9.757 1.00 0.00 H new ATOM 268 N ALA A 21 0.449 -6.022 5.122 1.00 0.00 N ATOM 269 CA ALA A 21 -0.983 -6.110 4.864 1.00 0.00 C ATOM 270 C ALA A 21 -1.740 -5.006 5.594 1.00 0.00 C ATOM 271 O ALA A 21 -1.442 -4.693 6.747 1.00 0.00 O ATOM 272 CB ALA A 21 -1.510 -7.477 5.276 1.00 0.00 C ATOM 0 H ALA A 21 0.769 -6.578 5.915 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.144 -5.979 3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.581 -7.529 5.078 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.997 -8.252 4.706 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.330 -7.631 6.340 1.00 0.00 H new ATOM 278 N PHE A 22 -2.721 -4.420 4.916 1.00 0.00 N ATOM 279 CA PHE A 22 -3.521 -3.349 5.500 1.00 0.00 C ATOM 280 C PHE A 22 -5.005 -3.562 5.216 1.00 0.00 C ATOM 281 O PHE A 22 -5.383 -4.481 4.490 1.00 0.00 O ATOM 282 CB PHE A 22 -3.075 -1.993 4.951 1.00 0.00 C ATOM 283 CG PHE A 22 -1.600 -1.744 5.094 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.713 -2.181 4.124 1.00 0.00 C ATOM 285 CD2 PHE A 22 -1.102 -1.072 6.199 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.644 -1.953 4.252 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.254 -0.841 6.332 1.00 0.00 C ATOM 288 CZ PHE A 22 1.128 -1.283 5.359 1.00 0.00 C ATOM 0 H PHE A 22 -2.981 -4.668 3.962 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.370 -3.364 6.579 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.346 -1.930 3.897 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.620 -1.203 5.468 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.086 -2.706 3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.781 -0.725 6.964 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.325 -2.298 3.488 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.630 -0.315 7.197 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.188 -1.105 5.463 1.00 0.00 H new ATOM 298 N SER A 23 -5.841 -2.707 5.796 1.00 0.00 N ATOM 299 CA SER A 23 -7.284 -2.803 5.610 1.00 0.00 C ATOM 300 C SER A 23 -7.740 -1.931 4.444 1.00 0.00 C ATOM 301 O SER A 23 -8.374 -2.413 3.504 1.00 0.00 O ATOM 302 CB SER A 23 -8.013 -2.387 6.888 1.00 0.00 C ATOM 303 OG SER A 23 -7.832 -1.006 7.152 1.00 0.00 O ATOM 0 H SER A 23 -5.544 -1.940 6.399 1.00 0.00 H new ATOM 0 HA SER A 23 -7.528 -3.841 5.383 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.076 -2.606 6.791 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.642 -2.973 7.729 1.00 0.00 H new ATOM 0 HG SER A 23 -8.309 -0.765 7.973 1.00 0.00 H new ATOM 309 N HIS A 24 -7.414 -0.645 4.511 1.00 0.00 N ATOM 310 CA HIS A 24 -7.789 0.296 3.461 1.00 0.00 C ATOM 311 C HIS A 24 -6.552 0.850 2.761 1.00 0.00 C ATOM 312 O HIS A 24 -5.530 1.108 3.396 1.00 0.00 O ATOM 313 CB HIS A 24 -8.616 1.442 4.046 1.00 0.00 C ATOM 314 CG HIS A 24 -8.862 2.557 3.077 1.00 0.00 C ATOM 315 ND1 HIS A 24 -9.117 2.348 1.738 1.00 0.00 N ATOM 316 CD2 HIS A 24 -8.894 3.898 3.259 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.293 3.512 1.138 1.00 0.00 C ATOM 318 NE2 HIS A 24 -9.164 4.469 2.040 1.00 0.00 N ATOM 0 H HIS A 24 -6.891 -0.230 5.282 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.391 -0.238 2.726 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.574 1.050 4.388 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.103 1.839 4.922 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.736 4.422 4.190 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.506 3.657 0.089 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.251 5.469 1.860 1.00 0.00 H new ATOM 326 N HIS A 25 -6.653 1.031 1.448 1.00 0.00 N ATOM 327 CA HIS A 25 -5.542 1.554 0.661 1.00 0.00 C ATOM 328 C HIS A 25 -4.770 2.611 1.446 1.00 0.00 C ATOM 329 O HIS A 25 -3.573 2.465 1.691 1.00 0.00 O ATOM 330 CB HIS A 25 -6.055 2.150 -0.651 1.00 0.00 C ATOM 331 CG HIS A 25 -5.014 2.215 -1.726 1.00 0.00 C ATOM 332 ND1 HIS A 25 -4.495 1.094 -2.340 1.00 0.00 N ATOM 333 CD2 HIS A 25 -4.397 3.275 -2.299 1.00 0.00 C ATOM 334 CE1 HIS A 25 -3.603 1.462 -3.242 1.00 0.00 C ATOM 335 NE2 HIS A 25 -3.525 2.780 -3.237 1.00 0.00 N ATOM 0 H HIS A 25 -7.492 0.823 0.907 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.867 0.728 0.437 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.896 1.555 -1.007 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.433 3.155 -0.461 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -4.759 0.131 -2.130 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.560 4.316 -2.062 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.034 0.798 -3.876 1.00 0.00 H new ATOM 343 N ALA A 26 -5.464 3.675 1.837 1.00 0.00 N ATOM 344 CA ALA A 26 -4.845 4.754 2.595 1.00 0.00 C ATOM 345 C ALA A 26 -3.729 4.227 3.490 1.00 0.00 C ATOM 346 O ALA A 26 -2.553 4.513 3.267 1.00 0.00 O ATOM 347 CB ALA A 26 -5.890 5.483 3.426 1.00 0.00 C ATOM 0 H ALA A 26 -6.456 3.812 1.641 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.406 5.456 1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.413 6.287 3.987 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.651 5.902 2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.356 4.783 4.120 1.00 0.00 H new ATOM 353 N SER A 27 -4.105 3.455 4.505 1.00 0.00 N ATOM 354 CA SER A 27 -3.136 2.891 5.437 1.00 0.00 C ATOM 355 C SER A 27 -1.852 2.496 4.713 1.00 0.00 C ATOM 356 O SER A 27 -0.749 2.799 5.170 1.00 0.00 O ATOM 357 CB SER A 27 -3.729 1.673 6.147 1.00 0.00 C ATOM 358 OG SER A 27 -3.195 1.534 7.453 1.00 0.00 O ATOM 0 H SER A 27 -5.074 3.206 4.703 1.00 0.00 H new ATOM 0 HA SER A 27 -2.895 3.653 6.178 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.813 1.773 6.203 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.521 0.773 5.568 1.00 0.00 H new ATOM 0 HG SER A 27 -3.591 0.749 7.886 1.00 0.00 H new ATOM 364 N LEU A 28 -2.004 1.818 3.580 1.00 0.00 N ATOM 365 CA LEU A 28 -0.857 1.381 2.791 1.00 0.00 C ATOM 366 C LEU A 28 -0.209 2.561 2.073 1.00 0.00 C ATOM 367 O LEU A 28 1.016 2.654 1.989 1.00 0.00 O ATOM 368 CB LEU A 28 -1.288 0.324 1.773 1.00 0.00 C ATOM 369 CG LEU A 28 -0.338 0.100 0.595 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.016 -0.386 1.086 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.937 -0.891 -0.392 1.00 0.00 C ATOM 0 H LEU A 28 -2.909 1.559 3.188 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.124 0.946 3.470 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.417 -0.624 2.296 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.264 0.605 1.378 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.195 1.051 0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.678 -0.540 0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.450 0.359 1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.892 -1.326 1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.248 -1.038 -1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.110 -1.844 0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.883 -0.502 -0.769 1.00 0.00 H new ATOM 383 N THR A 29 -1.039 3.462 1.557 1.00 0.00 N ATOM 384 CA THR A 29 -0.547 4.636 0.848 1.00 0.00 C ATOM 385 C THR A 29 0.300 5.515 1.760 1.00 0.00 C ATOM 386 O THR A 29 1.461 5.795 1.464 1.00 0.00 O ATOM 387 CB THR A 29 -1.707 5.475 0.278 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.322 4.782 -0.814 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.212 6.834 -0.191 1.00 0.00 C ATOM 0 H THR A 29 -2.055 3.401 1.617 1.00 0.00 H new ATOM 0 HA THR A 29 0.068 4.273 0.025 1.00 0.00 H new ATOM 0 HB THR A 29 -2.440 5.627 1.070 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.009 3.853 -0.830 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.048 7.408 -0.589 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.771 7.370 0.649 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.461 6.699 -0.970 1.00 0.00 H new ATOM 397 N GLN A 30 -0.288 5.947 2.871 1.00 0.00 N ATOM 398 CA GLN A 30 0.415 6.795 3.827 1.00 0.00 C ATOM 399 C GLN A 30 1.671 6.104 4.347 1.00 0.00 C ATOM 400 O GLN A 30 2.707 6.741 4.541 1.00 0.00 O ATOM 401 CB GLN A 30 -0.505 7.153 4.996 1.00 0.00 C ATOM 402 CG GLN A 30 -1.799 7.826 4.567 1.00 0.00 C ATOM 403 CD GLN A 30 -2.416 8.661 5.672 1.00 0.00 C ATOM 404 OE1 GLN A 30 -3.319 8.210 6.377 1.00 0.00 O ATOM 405 NE2 GLN A 30 -1.931 9.887 5.828 1.00 0.00 N ATOM 0 H GLN A 30 -1.249 5.724 3.131 1.00 0.00 H new ATOM 0 HA GLN A 30 0.712 7.710 3.313 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.744 6.246 5.551 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.029 7.813 5.679 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.605 8.461 3.702 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.512 7.065 4.250 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.182 10.220 5.221 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.307 10.496 6.555 1.00 0.00 H new ATOM 414 N HIS A 31 1.573 4.797 4.570 1.00 0.00 N ATOM 415 CA HIS A 31 2.702 4.019 5.067 1.00 0.00 C ATOM 416 C HIS A 31 3.867 4.064 4.084 1.00 0.00 C ATOM 417 O HIS A 31 5.001 4.354 4.465 1.00 0.00 O ATOM 418 CB HIS A 31 2.281 2.570 5.312 1.00 0.00 C ATOM 419 CG HIS A 31 3.426 1.605 5.303 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.324 1.491 6.344 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.817 0.703 4.372 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.218 0.563 6.053 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.932 0.069 4.862 1.00 0.00 N ATOM 0 H HIS A 31 0.723 4.255 4.414 1.00 0.00 H new ATOM 0 HA HIS A 31 3.028 4.459 6.010 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.770 2.506 6.273 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.562 2.275 4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.340 0.517 3.421 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.042 0.260 6.682 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.455 -0.665 4.384 1.00 0.00 H new ATOM 431 N GLN A 32 3.579 3.775 2.819 1.00 0.00 N ATOM 432 CA GLN A 32 4.605 3.781 1.782 1.00 0.00 C ATOM 433 C GLN A 32 5.646 4.862 2.053 1.00 0.00 C ATOM 434 O GLN A 32 6.834 4.671 1.794 1.00 0.00 O ATOM 435 CB GLN A 32 3.969 4.001 0.408 1.00 0.00 C ATOM 436 CG GLN A 32 3.436 2.726 -0.226 1.00 0.00 C ATOM 437 CD GLN A 32 3.348 2.819 -1.737 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.875 3.751 -2.345 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.681 1.850 -2.352 1.00 0.00 N ATOM 0 H GLN A 32 2.645 3.534 2.487 1.00 0.00 H new ATOM 0 HA GLN A 32 5.104 2.812 1.793 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.153 4.717 0.505 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.708 4.447 -0.258 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.082 1.892 0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.448 2.509 0.179 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.260 1.096 -1.809 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.590 1.859 -3.368 1.00 0.00 H new ATOM 448 N ARG A 33 5.192 5.997 2.574 1.00 0.00 N ATOM 449 CA ARG A 33 6.085 7.109 2.878 1.00 0.00 C ATOM 450 C ARG A 33 7.371 6.611 3.531 1.00 0.00 C ATOM 451 O ARG A 33 8.470 6.885 3.050 1.00 0.00 O ATOM 452 CB ARG A 33 5.388 8.112 3.799 1.00 0.00 C ATOM 453 CG ARG A 33 4.500 9.101 3.061 1.00 0.00 C ATOM 454 CD ARG A 33 4.020 10.213 3.981 1.00 0.00 C ATOM 455 NE ARG A 33 3.680 11.426 3.242 1.00 0.00 N ATOM 456 CZ ARG A 33 4.568 12.152 2.572 1.00 0.00 C ATOM 457 NH1 ARG A 33 5.843 11.789 2.548 1.00 0.00 N ATOM 458 NH2 ARG A 33 4.181 13.243 1.924 1.00 0.00 N ATOM 0 H ARG A 33 4.211 6.171 2.794 1.00 0.00 H new ATOM 0 HA ARG A 33 6.342 7.603 1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.785 7.567 4.526 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.143 8.663 4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.050 9.532 2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.641 8.578 2.642 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.148 9.871 4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.796 10.439 4.712 1.00 0.00 H new ATOM 0 HE ARG A 33 2.707 11.733 3.240 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.144 10.951 3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.523 12.348 2.033 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.201 13.525 1.940 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.864 13.800 1.410 1.00 0.00 H new ATOM 472 N VAL A 34 7.225 5.878 4.630 1.00 0.00 N ATOM 473 CA VAL A 34 8.374 5.341 5.349 1.00 0.00 C ATOM 474 C VAL A 34 9.488 4.944 4.387 1.00 0.00 C ATOM 475 O VAL A 34 10.667 5.174 4.657 1.00 0.00 O ATOM 476 CB VAL A 34 7.983 4.117 6.198 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.948 4.501 7.245 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.465 2.996 5.309 1.00 0.00 C ATOM 0 H VAL A 34 6.322 5.642 5.042 1.00 0.00 H new ATOM 0 HA VAL A 34 8.732 6.132 6.008 1.00 0.00 H new ATOM 0 HB VAL A 34 8.872 3.757 6.716 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.684 3.623 7.835 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.361 5.268 7.900 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.057 4.887 6.751 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.193 2.139 5.925 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.588 3.342 4.761 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.242 2.703 4.603 1.00 0.00 H new ATOM 488 N HIS A 35 9.106 4.347 3.263 1.00 0.00 N ATOM 489 CA HIS A 35 10.073 3.919 2.258 1.00 0.00 C ATOM 490 C HIS A 35 10.361 5.042 1.267 1.00 0.00 C ATOM 491 O HIS A 35 11.517 5.323 0.950 1.00 0.00 O ATOM 492 CB HIS A 35 9.556 2.687 1.515 1.00 0.00 C ATOM 493 CG HIS A 35 8.943 1.658 2.414 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.625 1.068 3.457 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.703 1.116 2.423 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.832 0.206 4.068 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.659 0.216 3.460 1.00 0.00 N ATOM 0 H HIS A 35 8.134 4.149 3.025 1.00 0.00 H new ATOM 0 HA HIS A 35 11.001 3.663 2.769 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.816 3.001 0.779 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.380 2.232 0.965 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.591 1.266 3.716 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.898 1.348 1.742 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.097 -0.403 4.919 1.00 0.00 H new