USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=9 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 HD1:sc= 0.265 K(o=0.59,f=-0.37) USER MOD Set 1.2: A 29 THR OG1 : rot 53:sc= 0.322 USER MOD Set 2.1: A 15 CYS SG : rot 64:sc= 0.435 USER MOD Set 2.2: A 18 CYS SG : rot -123:sc= -3.82! USER MOD Set 2.3: A 31 HIS : no HE2:sc= -0.812 K(o=-7,f=-7.9) USER MOD Set 2.4: A 32 GLN : amide:sc= -0.231 K(o=-7,f=-16!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -2.58 X(o=-7,f=-7.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.102 (180deg=-0.453) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0563 USER MOD Single : A 24 HIS : no HD1:sc=-0.00554 X(o=-0.0055,f=-0.076) 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 ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.756 -5.145 0.027 1.00 0.00 N ATOM 139 CA TYR A 13 -3.665 -4.177 0.040 1.00 0.00 C ATOM 140 C TYR A 13 -2.463 -4.722 0.805 1.00 0.00 C ATOM 141 O TYR A 13 -2.581 -5.127 1.961 1.00 0.00 O ATOM 142 CB TYR A 13 -4.129 -2.862 0.667 1.00 0.00 C ATOM 143 CG TYR A 13 -5.523 -2.450 0.248 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.747 -1.827 -0.974 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.615 -2.684 1.074 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.018 -1.449 -1.360 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.890 -2.310 0.695 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.086 -1.692 -0.522 1.00 0.00 C ATOM 149 OH TYR A 13 -9.354 -1.318 -0.904 1.00 0.00 O ATOM 0 HA TYR A 13 -3.364 -3.993 -0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.098 -2.956 1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.429 -2.072 0.395 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.913 -1.635 -1.633 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.465 -3.166 2.029 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.175 -0.966 -2.313 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.729 -2.501 1.348 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.992 -1.562 -0.202 1.00 0.00 H new ATOM 159 N GLU A 14 -1.306 -4.727 0.150 1.00 0.00 N ATOM 160 CA GLU A 14 -0.081 -5.221 0.768 1.00 0.00 C ATOM 161 C GLU A 14 1.148 -4.581 0.129 1.00 0.00 C ATOM 162 O GLU A 14 1.375 -4.712 -1.074 1.00 0.00 O ATOM 163 CB GLU A 14 0.000 -6.744 0.643 1.00 0.00 C ATOM 164 CG GLU A 14 1.307 -7.328 1.155 1.00 0.00 C ATOM 165 CD GLU A 14 1.577 -8.718 0.612 1.00 0.00 C ATOM 166 OE1 GLU A 14 1.499 -8.899 -0.621 1.00 0.00 O ATOM 167 OE2 GLU A 14 1.867 -9.624 1.421 1.00 0.00 O ATOM 0 H GLU A 14 -1.191 -4.395 -0.808 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.102 -4.950 1.824 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.828 -7.190 1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.127 -7.022 -0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.129 -6.668 0.878 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.282 -7.366 2.244 1.00 0.00 H new ATOM 174 N CYS A 15 1.937 -3.888 0.943 1.00 0.00 N ATOM 175 CA CYS A 15 3.143 -3.226 0.459 1.00 0.00 C ATOM 176 C CYS A 15 4.028 -4.202 -0.311 1.00 0.00 C ATOM 177 O CYS A 15 3.794 -5.411 -0.299 1.00 0.00 O ATOM 178 CB CYS A 15 3.924 -2.625 1.629 1.00 0.00 C ATOM 179 SG CYS A 15 5.125 -1.345 1.142 1.00 0.00 S ATOM 0 H CYS A 15 1.763 -3.770 1.941 1.00 0.00 H new ATOM 0 HA CYS A 15 2.842 -2.426 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.219 -2.195 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.452 -3.425 2.148 1.00 0.00 H new ATOM 0 HG CYS A 15 4.494 -0.327 0.637 1.00 0.00 H new ATOM 184 N ASP A 16 5.044 -3.669 -0.979 1.00 0.00 N ATOM 185 CA ASP A 16 5.966 -4.492 -1.754 1.00 0.00 C ATOM 186 C ASP A 16 7.382 -4.395 -1.195 1.00 0.00 C ATOM 187 O ASP A 16 8.166 -5.339 -1.294 1.00 0.00 O ATOM 188 CB ASP A 16 5.954 -4.065 -3.223 1.00 0.00 C ATOM 189 CG ASP A 16 4.758 -4.614 -3.975 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.673 -4.726 -3.366 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.906 -4.931 -5.174 1.00 0.00 O ATOM 0 H ASP A 16 5.251 -2.670 -1.000 1.00 0.00 H new ATOM 0 HA ASP A 16 5.636 -5.529 -1.683 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.948 -2.977 -3.282 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.870 -4.406 -3.705 1.00 0.00 H new ATOM 196 N VAL A 17 7.704 -3.247 -0.608 1.00 0.00 N ATOM 197 CA VAL A 17 9.026 -3.026 -0.033 1.00 0.00 C ATOM 198 C VAL A 17 9.176 -3.758 1.296 1.00 0.00 C ATOM 199 O VAL A 17 10.249 -4.268 1.619 1.00 0.00 O ATOM 200 CB VAL A 17 9.300 -1.526 0.185 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.638 -1.323 0.878 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.257 -0.779 -1.140 1.00 0.00 C ATOM 0 H VAL A 17 7.067 -2.455 -0.518 1.00 0.00 H new ATOM 0 HA VAL A 17 9.751 -3.420 -0.745 1.00 0.00 H new ATOM 0 HB VAL A 17 8.520 -1.121 0.829 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.814 -0.257 1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.626 -1.824 1.846 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.434 -1.742 0.262 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.453 0.279 -0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.015 -1.184 -1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.272 -0.897 -1.592 1.00 0.00 H new ATOM 212 N CYS A 18 8.093 -3.805 2.065 1.00 0.00 N ATOM 213 CA CYS A 18 8.102 -4.474 3.360 1.00 0.00 C ATOM 214 C CYS A 18 7.096 -5.621 3.387 1.00 0.00 C ATOM 215 O CYS A 18 7.166 -6.501 4.245 1.00 0.00 O ATOM 216 CB CYS A 18 7.785 -3.476 4.475 1.00 0.00 C ATOM 217 SG CYS A 18 6.057 -2.900 4.488 1.00 0.00 S ATOM 0 H CYS A 18 7.197 -3.387 1.813 1.00 0.00 H new ATOM 0 HA CYS A 18 9.099 -4.885 3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.010 -3.938 5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.444 -2.613 4.374 1.00 0.00 H new ATOM 0 HG CYS A 18 6.031 -1.603 4.410 1.00 0.00 H new ATOM 222 N ARG A 19 6.162 -5.604 2.442 1.00 0.00 N ATOM 223 CA ARG A 19 5.141 -6.641 2.358 1.00 0.00 C ATOM 224 C ARG A 19 4.207 -6.584 3.564 1.00 0.00 C ATOM 225 O ARG A 19 3.743 -7.614 4.052 1.00 0.00 O ATOM 226 CB ARG A 19 5.793 -8.022 2.270 1.00 0.00 C ATOM 227 CG ARG A 19 6.793 -8.152 1.132 1.00 0.00 C ATOM 228 CD ARG A 19 6.096 -8.218 -0.218 1.00 0.00 C ATOM 229 NE ARG A 19 6.905 -8.910 -1.218 1.00 0.00 N ATOM 230 CZ ARG A 19 6.919 -10.230 -1.367 1.00 0.00 C ATOM 231 NH1 ARG A 19 6.172 -10.996 -0.584 1.00 0.00 N ATOM 232 NH2 ARG A 19 7.682 -10.785 -2.300 1.00 0.00 N ATOM 0 H ARG A 19 6.091 -4.883 1.724 1.00 0.00 H new ATOM 0 HA ARG A 19 4.554 -6.465 1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.297 -8.237 3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.015 -8.775 2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.477 -7.303 1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.395 -9.049 1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.140 -8.730 -0.108 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.879 -7.207 -0.564 1.00 0.00 H new ATOM 0 HE ARG A 19 7.491 -8.349 -1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.585 -10.572 0.134 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.184 -12.009 -0.700 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.258 -10.198 -2.903 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.692 -11.799 -2.414 1.00 0.00 H new ATOM 246 N LYS A 20 3.937 -5.373 4.039 1.00 0.00 N ATOM 247 CA LYS A 20 3.059 -5.180 5.186 1.00 0.00 C ATOM 248 C LYS A 20 1.601 -5.413 4.801 1.00 0.00 C ATOM 249 O LYS A 20 1.293 -5.697 3.645 1.00 0.00 O ATOM 250 CB LYS A 20 3.228 -3.768 5.752 1.00 0.00 C ATOM 251 CG LYS A 20 4.284 -3.671 6.840 1.00 0.00 C ATOM 252 CD LYS A 20 3.697 -3.948 8.214 1.00 0.00 C ATOM 253 CE LYS A 20 4.742 -4.513 9.163 1.00 0.00 C ATOM 254 NZ LYS A 20 5.200 -5.866 8.743 1.00 0.00 N ATOM 0 H LYS A 20 4.314 -4.510 3.647 1.00 0.00 H new ATOM 0 HA LYS A 20 3.336 -5.907 5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.491 -3.089 4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.273 -3.430 6.153 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.085 -4.382 6.635 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.730 -2.676 6.828 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.288 -3.027 8.628 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.869 -4.651 8.122 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.596 -3.838 9.206 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.327 -4.566 10.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.539 -6.391 9.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.408 -6.381 8.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.973 -5.772 8.054 1.00 0.00 H new ATOM 268 N ALA A 21 0.709 -5.289 5.778 1.00 0.00 N ATOM 269 CA ALA A 21 -0.716 -5.482 5.540 1.00 0.00 C ATOM 270 C ALA A 21 -1.515 -4.251 5.956 1.00 0.00 C ATOM 271 O ALA A 21 -1.170 -3.574 6.925 1.00 0.00 O ATOM 272 CB ALA A 21 -1.213 -6.712 6.285 1.00 0.00 C ATOM 0 H ALA A 21 0.948 -5.056 6.742 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.863 -5.633 4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.279 -6.844 6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.672 -7.592 5.937 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.045 -6.582 7.354 1.00 0.00 H new ATOM 278 N PHE A 22 -2.582 -3.967 5.218 1.00 0.00 N ATOM 279 CA PHE A 22 -3.429 -2.816 5.510 1.00 0.00 C ATOM 280 C PHE A 22 -4.835 -3.021 4.954 1.00 0.00 C ATOM 281 O PHE A 22 -5.034 -3.068 3.740 1.00 0.00 O ATOM 282 CB PHE A 22 -2.816 -1.544 4.921 1.00 0.00 C ATOM 283 CG PHE A 22 -1.346 -1.404 5.195 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.898 -0.815 6.366 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.412 -1.863 4.280 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.454 -0.686 6.620 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.942 -1.736 4.528 1.00 0.00 C ATOM 288 CZ PHE A 22 1.376 -1.148 5.700 1.00 0.00 C ATOM 0 H PHE A 22 -2.881 -4.518 4.413 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.497 -2.711 6.593 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.979 -1.537 3.843 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.337 -0.677 5.327 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.614 -0.452 7.089 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.746 -2.325 3.363 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.790 -0.224 7.537 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.660 -2.096 3.806 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.433 -1.050 5.897 1.00 0.00 H new ATOM 298 N SER A 23 -5.808 -3.142 5.852 1.00 0.00 N ATOM 299 CA SER A 23 -7.196 -3.346 5.453 1.00 0.00 C ATOM 300 C SER A 23 -7.668 -2.222 4.535 1.00 0.00 C ATOM 301 O SER A 23 -8.347 -2.464 3.537 1.00 0.00 O ATOM 302 CB SER A 23 -8.097 -3.425 6.687 1.00 0.00 C ATOM 303 OG SER A 23 -8.194 -2.165 7.329 1.00 0.00 O ATOM 0 H SER A 23 -5.661 -3.102 6.861 1.00 0.00 H new ATOM 0 HA SER A 23 -7.257 -4.287 4.907 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.090 -3.765 6.395 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.700 -4.163 7.385 1.00 0.00 H new ATOM 0 HG SER A 23 -8.776 -2.242 8.113 1.00 0.00 H new ATOM 309 N HIS A 24 -7.303 -0.992 4.881 1.00 0.00 N ATOM 310 CA HIS A 24 -7.688 0.171 4.089 1.00 0.00 C ATOM 311 C HIS A 24 -6.501 0.702 3.290 1.00 0.00 C ATOM 312 O HIS A 24 -5.433 0.961 3.845 1.00 0.00 O ATOM 313 CB HIS A 24 -8.241 1.271 4.995 1.00 0.00 C ATOM 314 CG HIS A 24 -8.858 2.412 4.244 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.989 3.678 4.774 1.00 0.00 N ATOM 316 CD2 HIS A 24 -9.378 2.472 2.996 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.566 4.467 3.885 1.00 0.00 C ATOM 318 NE2 HIS A 24 -9.812 3.760 2.797 1.00 0.00 N ATOM 0 H HIS A 24 -6.741 -0.775 5.704 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.465 -0.138 3.390 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.987 0.840 5.662 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.436 1.653 5.622 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.440 1.659 2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.797 5.513 4.024 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.252 4.113 1.947 1.00 0.00 H new ATOM 326 N HIS A 25 -6.696 0.861 1.985 1.00 0.00 N ATOM 327 CA HIS A 25 -5.641 1.361 1.110 1.00 0.00 C ATOM 328 C HIS A 25 -4.900 2.523 1.763 1.00 0.00 C ATOM 329 O HIS A 25 -3.684 2.471 1.948 1.00 0.00 O ATOM 330 CB HIS A 25 -6.229 1.804 -0.230 1.00 0.00 C ATOM 331 CG HIS A 25 -5.271 1.679 -1.375 1.00 0.00 C ATOM 332 ND1 HIS A 25 -3.926 1.964 -1.265 1.00 0.00 N ATOM 333 CD2 HIS A 25 -5.469 1.294 -2.657 1.00 0.00 C ATOM 334 CE1 HIS A 25 -3.339 1.763 -2.431 1.00 0.00 C ATOM 335 NE2 HIS A 25 -4.253 1.355 -3.293 1.00 0.00 N ATOM 0 H HIS A 25 -7.574 0.651 1.510 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.931 0.552 0.937 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.117 1.208 -0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.553 2.842 -0.150 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.408 0.995 -3.098 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.290 1.908 -2.644 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.083 1.123 -4.272 1.00 0.00 H new ATOM 343 N ALA A 26 -5.639 3.572 2.108 1.00 0.00 N ATOM 344 CA ALA A 26 -5.052 4.746 2.741 1.00 0.00 C ATOM 345 C ALA A 26 -3.870 4.361 3.624 1.00 0.00 C ATOM 346 O ALA A 26 -2.748 4.821 3.412 1.00 0.00 O ATOM 347 CB ALA A 26 -6.102 5.488 3.555 1.00 0.00 C ATOM 0 H ALA A 26 -6.646 3.633 1.960 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.685 5.406 1.955 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.649 6.363 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.913 5.806 2.900 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.497 4.828 4.327 1.00 0.00 H new ATOM 353 N SER A 27 -4.130 3.514 4.615 1.00 0.00 N ATOM 354 CA SER A 27 -3.088 3.070 5.534 1.00 0.00 C ATOM 355 C SER A 27 -1.808 2.727 4.779 1.00 0.00 C ATOM 356 O SER A 27 -0.709 3.093 5.198 1.00 0.00 O ATOM 357 CB SER A 27 -3.565 1.854 6.330 1.00 0.00 C ATOM 358 OG SER A 27 -4.496 2.232 7.330 1.00 0.00 O ATOM 0 H SER A 27 -5.053 3.122 4.802 1.00 0.00 H new ATOM 0 HA SER A 27 -2.875 3.886 6.224 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.024 1.131 5.656 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.710 1.360 6.792 1.00 0.00 H new ATOM 0 HG SER A 27 -4.787 1.437 7.823 1.00 0.00 H new ATOM 364 N LEU A 28 -1.958 2.023 3.662 1.00 0.00 N ATOM 365 CA LEU A 28 -0.814 1.630 2.846 1.00 0.00 C ATOM 366 C LEU A 28 -0.295 2.810 2.032 1.00 0.00 C ATOM 367 O LEU A 28 0.914 3.023 1.927 1.00 0.00 O ATOM 368 CB LEU A 28 -1.200 0.481 1.913 1.00 0.00 C ATOM 369 CG LEU A 28 -0.295 0.271 0.698 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.060 -0.269 1.128 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.953 -0.670 -0.301 1.00 0.00 C ATOM 0 H LEU A 28 -2.860 1.713 3.301 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.019 1.296 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.216 -0.442 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.216 0.653 1.559 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.142 1.235 0.213 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.690 -0.412 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.536 0.440 1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.926 -1.223 1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.295 -0.808 -1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.137 -1.634 0.174 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.899 -0.243 -0.634 1.00 0.00 H new ATOM 383 N THR A 29 -1.216 3.577 1.457 1.00 0.00 N ATOM 384 CA THR A 29 -0.852 4.736 0.652 1.00 0.00 C ATOM 385 C THR A 29 0.047 5.687 1.434 1.00 0.00 C ATOM 386 O THR A 29 1.078 6.133 0.931 1.00 0.00 O ATOM 387 CB THR A 29 -2.100 5.503 0.175 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.779 4.752 -0.838 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.719 6.871 -0.370 1.00 0.00 C ATOM 0 H THR A 29 -2.220 3.416 1.534 1.00 0.00 H new ATOM 0 HA THR A 29 -0.311 4.361 -0.217 1.00 0.00 H new ATOM 0 HB THR A 29 -2.763 5.642 1.029 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.957 3.846 -0.509 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.616 7.394 -0.701 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.229 7.451 0.412 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.038 6.750 -1.213 1.00 0.00 H new ATOM 397 N GLN A 30 -0.350 5.992 2.665 1.00 0.00 N ATOM 398 CA GLN A 30 0.421 6.891 3.515 1.00 0.00 C ATOM 399 C GLN A 30 1.673 6.199 4.044 1.00 0.00 C ATOM 400 O GLN A 30 2.733 6.815 4.163 1.00 0.00 O ATOM 401 CB GLN A 30 -0.436 7.383 4.683 1.00 0.00 C ATOM 402 CG GLN A 30 0.355 8.131 5.744 1.00 0.00 C ATOM 403 CD GLN A 30 -0.529 8.697 6.839 1.00 0.00 C ATOM 404 OE1 GLN A 30 -1.110 7.954 7.630 1.00 0.00 O ATOM 405 NE2 GLN A 30 -0.634 10.020 6.889 1.00 0.00 N ATOM 0 H GLN A 30 -1.201 5.630 3.096 1.00 0.00 H new ATOM 0 HA GLN A 30 0.727 7.746 2.913 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.220 8.036 4.298 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.931 6.529 5.145 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.089 7.458 6.186 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.910 8.943 5.274 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.134 10.597 6.213 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.214 10.459 7.604 1.00 0.00 H new ATOM 414 N HIS A 31 1.544 4.915 4.361 1.00 0.00 N ATOM 415 CA HIS A 31 2.666 4.138 4.878 1.00 0.00 C ATOM 416 C HIS A 31 3.815 4.112 3.875 1.00 0.00 C ATOM 417 O HIS A 31 4.970 4.337 4.236 1.00 0.00 O ATOM 418 CB HIS A 31 2.220 2.711 5.199 1.00 0.00 C ATOM 419 CG HIS A 31 3.321 1.701 5.088 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.088 1.303 6.162 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.780 1.006 4.021 1.00 0.00 C ATOM 422 CE1 HIS A 31 4.973 0.408 5.761 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.807 0.210 4.465 1.00 0.00 N ATOM 0 H HIS A 31 0.674 4.390 4.269 1.00 0.00 H new ATOM 0 HA HIS A 31 3.017 4.615 5.793 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.814 2.685 6.210 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.412 2.431 4.524 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.988 1.646 7.117 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.408 1.066 3.009 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.707 -0.079 6.386 1.00 0.00 H new ATOM 431 N GLN A 32 3.491 3.834 2.617 1.00 0.00 N ATOM 432 CA GLN A 32 4.497 3.776 1.563 1.00 0.00 C ATOM 433 C GLN A 32 5.564 4.847 1.770 1.00 0.00 C ATOM 434 O GLN A 32 6.728 4.653 1.422 1.00 0.00 O ATOM 435 CB GLN A 32 3.842 3.951 0.192 1.00 0.00 C ATOM 436 CG GLN A 32 3.190 2.684 -0.336 1.00 0.00 C ATOM 437 CD GLN A 32 4.200 1.682 -0.860 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.060 1.205 -0.119 1.00 0.00 O ATOM 439 NE2 GLN A 32 4.102 1.358 -2.144 1.00 0.00 N ATOM 0 H GLN A 32 2.539 3.645 2.302 1.00 0.00 H new ATOM 0 HA GLN A 32 4.976 2.798 1.606 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.090 4.737 0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.595 4.287 -0.521 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.605 2.222 0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.494 2.943 -1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.374 1.778 -2.722 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.755 0.689 -2.553 1.00 0.00 H new ATOM 448 N ARG A 33 5.157 5.977 2.339 1.00 0.00 N ATOM 449 CA ARG A 33 6.078 7.080 2.591 1.00 0.00 C ATOM 450 C ARG A 33 7.330 6.589 3.312 1.00 0.00 C ATOM 451 O ARG A 33 8.452 6.895 2.909 1.00 0.00 O ATOM 452 CB ARG A 33 5.391 8.166 3.421 1.00 0.00 C ATOM 453 CG ARG A 33 4.300 8.909 2.669 1.00 0.00 C ATOM 454 CD ARG A 33 3.500 9.812 3.595 1.00 0.00 C ATOM 455 NE ARG A 33 4.244 11.014 3.964 1.00 0.00 N ATOM 456 CZ ARG A 33 3.740 11.989 4.712 1.00 0.00 C ATOM 457 NH1 ARG A 33 2.498 11.904 5.170 1.00 0.00 N ATOM 458 NH2 ARG A 33 4.479 13.051 5.005 1.00 0.00 N ATOM 0 H ARG A 33 4.197 6.153 2.634 1.00 0.00 H new ATOM 0 HA ARG A 33 6.375 7.500 1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.960 7.711 4.313 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.140 8.882 3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.747 9.506 1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.632 8.192 2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.568 10.098 3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.232 9.261 4.496 1.00 0.00 H new ATOM 0 HE ARG A 33 5.203 11.110 3.629 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.927 11.088 4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.114 12.654 5.744 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.435 13.119 4.656 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.091 13.799 5.579 1.00 0.00 H new ATOM 472 N VAL A 34 7.130 5.825 4.381 1.00 0.00 N ATOM 473 CA VAL A 34 8.242 5.291 5.158 1.00 0.00 C ATOM 474 C VAL A 34 9.372 4.823 4.249 1.00 0.00 C ATOM 475 O VAL A 34 10.536 4.793 4.652 1.00 0.00 O ATOM 476 CB VAL A 34 7.792 4.116 6.047 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.876 4.606 7.158 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.104 3.048 5.210 1.00 0.00 C ATOM 0 H VAL A 34 6.208 5.562 4.729 1.00 0.00 H new ATOM 0 HA VAL A 34 8.602 6.100 5.793 1.00 0.00 H new ATOM 0 HB VAL A 34 8.675 3.672 6.507 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.569 3.762 7.775 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.407 5.332 7.774 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.995 5.076 6.722 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.793 2.226 5.854 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.229 3.477 4.721 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.796 2.676 4.455 1.00 0.00 H new ATOM 488 N HIS A 35 9.023 4.457 3.020 1.00 0.00 N ATOM 489 CA HIS A 35 10.010 3.991 2.052 1.00 0.00 C ATOM 490 C HIS A 35 10.376 5.101 1.071 1.00 0.00 C ATOM 491 O HIS A 35 9.824 5.180 -0.026 1.00 0.00 O ATOM 492 CB HIS A 35 9.474 2.778 1.290 1.00 0.00 C ATOM 493 CG HIS A 35 8.898 1.719 2.179 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.497 1.315 3.353 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.770 0.981 2.060 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.763 0.373 3.918 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.708 0.152 3.153 1.00 0.00 N ATOM 0 H HIS A 35 8.065 4.474 2.671 1.00 0.00 H new ATOM 0 HA HIS A 35 10.908 3.701 2.597 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.707 3.109 0.589 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.281 2.345 0.699 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.371 1.686 3.727 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.052 1.034 1.255 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.987 -0.131 4.847 1.00 0.00 H new