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 149:sc= -1.31 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.395 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.62 K(o=-2.5,f=-5) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= -0.903 USER MOD Set 2.2: A 30 MET CE :methyl -144:sc= -4.13! (180deg=-3.59!) USER MOD Single : A 13 TYR OH : rot 180:sc= 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -170:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.158 -6.277 -1.395 1.00 0.00 N ATOM 144 CA TYR A 13 -3.962 -5.836 -2.103 1.00 0.00 C ATOM 145 C TYR A 13 -2.841 -5.503 -1.124 1.00 0.00 C ATOM 146 O TYR A 13 -3.041 -4.757 -0.166 1.00 0.00 O ATOM 147 CB TYR A 13 -4.278 -4.616 -2.969 1.00 0.00 C ATOM 148 CG TYR A 13 -5.439 -4.828 -3.914 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.732 -4.988 -3.432 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.243 -4.867 -5.289 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.796 -5.182 -4.292 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.301 -5.059 -6.156 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.575 -5.217 -5.653 1.00 0.00 C ATOM 154 OH TYR A 13 -8.633 -5.409 -6.512 1.00 0.00 O ATOM 0 HA TYR A 13 -3.628 -6.652 -2.744 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.499 -3.768 -2.321 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.393 -4.353 -3.548 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.909 -4.960 -2.367 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.246 -4.745 -5.687 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.795 -5.306 -3.901 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.131 -5.085 -7.222 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.308 -5.407 -7.437 1.00 0.00 H new ATOM 164 N GLU A 14 -1.660 -6.061 -1.373 1.00 0.00 N ATOM 165 CA GLU A 14 -0.507 -5.823 -0.513 1.00 0.00 C ATOM 166 C GLU A 14 0.454 -4.825 -1.155 1.00 0.00 C ATOM 167 O GLU A 14 0.448 -4.635 -2.372 1.00 0.00 O ATOM 168 CB GLU A 14 0.222 -7.137 -0.226 1.00 0.00 C ATOM 169 CG GLU A 14 0.921 -7.162 1.123 1.00 0.00 C ATOM 170 CD GLU A 14 1.260 -8.569 1.578 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.321 -9.355 1.822 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.463 -8.883 1.690 1.00 0.00 O ATOM 0 H GLU A 14 -1.477 -6.680 -2.163 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.867 -5.402 0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.494 -7.957 -0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.958 -7.314 -1.011 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.836 -6.572 1.065 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.282 -6.687 1.868 1.00 0.00 H new ATOM 179 N CYS A 15 1.277 -4.190 -0.328 1.00 0.00 N ATOM 180 CA CYS A 15 2.243 -3.212 -0.813 1.00 0.00 C ATOM 181 C CYS A 15 3.558 -3.887 -1.193 1.00 0.00 C ATOM 182 O CYS A 15 4.270 -4.410 -0.336 1.00 0.00 O ATOM 183 CB CYS A 15 2.496 -2.143 0.253 1.00 0.00 C ATOM 184 SG CYS A 15 3.663 -0.842 -0.261 1.00 0.00 S ATOM 0 H CYS A 15 1.294 -4.335 0.681 1.00 0.00 H new ATOM 0 HA CYS A 15 1.828 -2.739 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.546 -1.679 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.879 -2.625 1.152 1.00 0.00 H new ATOM 0 HG CYS A 15 3.343 0.279 0.313 1.00 0.00 H new ATOM 189 N SER A 16 3.873 -3.870 -2.484 1.00 0.00 N ATOM 190 CA SER A 16 5.100 -4.483 -2.980 1.00 0.00 C ATOM 191 C SER A 16 6.327 -3.766 -2.427 1.00 0.00 C ATOM 192 O SER A 16 7.459 -4.201 -2.635 1.00 0.00 O ATOM 193 CB SER A 16 5.126 -4.458 -4.509 1.00 0.00 C ATOM 194 OG SER A 16 4.041 -5.192 -5.050 1.00 0.00 O ATOM 0 H SER A 16 3.296 -3.438 -3.206 1.00 0.00 H new ATOM 0 HA SER A 16 5.122 -5.519 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.082 -3.427 -4.860 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.067 -4.877 -4.867 1.00 0.00 H new ATOM 0 HG SER A 16 4.079 -5.159 -6.029 1.00 0.00 H new ATOM 200 N GLU A 17 6.093 -2.664 -1.721 1.00 0.00 N ATOM 201 CA GLU A 17 7.180 -1.885 -1.139 1.00 0.00 C ATOM 202 C GLU A 17 7.581 -2.443 0.223 1.00 0.00 C ATOM 203 O GLU A 17 8.751 -2.742 0.465 1.00 0.00 O ATOM 204 CB GLU A 17 6.768 -0.418 -1.000 1.00 0.00 C ATOM 205 CG GLU A 17 7.942 0.547 -1.001 1.00 0.00 C ATOM 206 CD GLU A 17 8.991 0.188 -2.035 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.631 0.060 -3.225 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.171 0.036 -1.657 1.00 0.00 O ATOM 0 H GLU A 17 5.161 -2.291 -1.538 1.00 0.00 H new ATOM 0 HA GLU A 17 8.039 -1.952 -1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.095 -0.159 -1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.207 -0.293 -0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.578 1.556 -1.194 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.400 0.557 -0.012 1.00 0.00 H new ATOM 215 N CYS A 18 6.601 -2.582 1.110 1.00 0.00 N ATOM 216 CA CYS A 18 6.849 -3.103 2.449 1.00 0.00 C ATOM 217 C CYS A 18 6.199 -4.472 2.629 1.00 0.00 C ATOM 218 O CYS A 18 6.833 -5.415 3.100 1.00 0.00 O ATOM 219 CB CYS A 18 6.318 -2.131 3.504 1.00 0.00 C ATOM 220 SG CYS A 18 4.556 -1.712 3.309 1.00 0.00 S ATOM 0 H CYS A 18 5.627 -2.341 0.925 1.00 0.00 H new ATOM 0 HA CYS A 18 7.926 -3.212 2.575 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.470 -2.565 4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.905 -1.213 3.465 1.00 0.00 H new ATOM 0 HG CYS A 18 4.331 -1.341 2.084 1.00 0.00 H new ATOM 225 N GLY A 19 4.929 -4.572 2.250 1.00 0.00 N ATOM 226 CA GLY A 19 4.214 -5.828 2.377 1.00 0.00 C ATOM 227 C GLY A 19 2.916 -5.681 3.146 1.00 0.00 C ATOM 228 O GLY A 19 2.318 -6.673 3.566 1.00 0.00 O ATOM 0 H GLY A 19 4.382 -3.806 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.001 -6.224 1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.851 -6.556 2.880 1.00 0.00 H new ATOM 232 N LYS A 20 2.478 -4.441 3.333 1.00 0.00 N ATOM 233 CA LYS A 20 1.243 -4.166 4.058 1.00 0.00 C ATOM 234 C LYS A 20 0.026 -4.570 3.231 1.00 0.00 C ATOM 235 O LYS A 20 -0.106 -4.178 2.072 1.00 0.00 O ATOM 236 CB LYS A 20 1.159 -2.682 4.418 1.00 0.00 C ATOM 237 CG LYS A 20 0.169 -2.381 5.531 1.00 0.00 C ATOM 238 CD LYS A 20 0.537 -1.109 6.276 1.00 0.00 C ATOM 239 CE LYS A 20 -0.063 -1.088 7.673 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.414 -0.463 7.688 1.00 0.00 N ATOM 0 H LYS A 20 2.960 -3.609 2.992 1.00 0.00 H new ATOM 0 HA LYS A 20 1.249 -4.756 4.975 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.147 -2.333 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.877 -2.117 3.530 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.832 -2.281 5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.140 -3.217 6.229 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.622 -1.027 6.344 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.186 -0.243 5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.130 -2.107 8.054 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.598 -0.539 8.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.788 -0.468 8.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.347 0.518 7.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.052 -1.001 7.068 1.00 0.00 H new ATOM 254 N ALA A 21 -0.861 -5.353 3.836 1.00 0.00 N ATOM 255 CA ALA A 21 -2.069 -5.805 3.156 1.00 0.00 C ATOM 256 C ALA A 21 -3.224 -4.837 3.387 1.00 0.00 C ATOM 257 O ALA A 21 -3.402 -4.318 4.489 1.00 0.00 O ATOM 258 CB ALA A 21 -2.447 -7.202 3.627 1.00 0.00 C ATOM 0 H ALA A 21 -0.766 -5.687 4.795 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.864 -5.836 2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.351 -7.528 3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.634 -7.893 3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.628 -7.187 4.702 1.00 0.00 H new ATOM 264 N PHE A 22 -4.007 -4.597 2.340 1.00 0.00 N ATOM 265 CA PHE A 22 -5.144 -3.689 2.428 1.00 0.00 C ATOM 266 C PHE A 22 -6.395 -4.324 1.826 1.00 0.00 C ATOM 267 O PHE A 22 -6.308 -5.176 0.942 1.00 0.00 O ATOM 268 CB PHE A 22 -4.831 -2.375 1.710 1.00 0.00 C ATOM 269 CG PHE A 22 -3.613 -1.676 2.244 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.699 -0.862 3.362 1.00 0.00 C ATOM 271 CD2 PHE A 22 -2.383 -1.833 1.627 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.580 -0.218 3.856 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.260 -1.192 2.116 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.359 -0.382 3.231 1.00 0.00 C ATOM 0 H PHE A 22 -3.875 -5.019 1.421 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.332 -3.484 3.482 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.689 -2.575 0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.690 -1.709 1.797 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.652 -0.729 3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.300 -2.463 0.754 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.660 0.412 4.729 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.306 -1.324 1.627 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.484 0.122 3.613 1.00 0.00 H new ATOM 284 N ALA A 23 -7.557 -3.904 2.314 1.00 0.00 N ATOM 285 CA ALA A 23 -8.826 -4.430 1.825 1.00 0.00 C ATOM 286 C ALA A 23 -9.195 -3.811 0.481 1.00 0.00 C ATOM 287 O ALA A 23 -9.620 -4.510 -0.439 1.00 0.00 O ATOM 288 CB ALA A 23 -9.928 -4.180 2.843 1.00 0.00 C ATOM 0 H ALA A 23 -7.646 -3.201 3.048 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.715 -5.505 1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.870 -4.578 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.676 -4.674 3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.029 -3.108 3.014 1.00 0.00 H new ATOM 294 N ARG A 24 -9.030 -2.496 0.375 1.00 0.00 N ATOM 295 CA ARG A 24 -9.348 -1.784 -0.857 1.00 0.00 C ATOM 296 C ARG A 24 -8.083 -1.494 -1.659 1.00 0.00 C ATOM 297 O ARG A 24 -6.993 -1.379 -1.100 1.00 0.00 O ATOM 298 CB ARG A 24 -10.075 -0.475 -0.541 1.00 0.00 C ATOM 299 CG ARG A 24 -11.170 -0.623 0.504 1.00 0.00 C ATOM 300 CD ARG A 24 -11.364 0.662 1.293 1.00 0.00 C ATOM 301 NE ARG A 24 -12.731 0.798 1.790 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.739 1.249 1.052 1.00 0.00 C ATOM 303 NH1 ARG A 24 -13.535 1.607 -0.208 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.955 1.344 1.576 1.00 0.00 N ATOM 0 H ARG A 24 -8.678 -1.903 1.127 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.000 -2.419 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.349 0.259 -0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.511 -0.081 -1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.106 -0.896 0.016 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.917 -1.435 1.186 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.669 0.680 2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.122 1.516 0.660 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.922 0.532 2.756 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.602 1.536 -0.614 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.311 1.953 -0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.115 1.071 2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.729 1.690 1.009 1.00 0.00 H new ATOM 318 N LYS A 25 -8.237 -1.378 -2.974 1.00 0.00 N ATOM 319 CA LYS A 25 -7.108 -1.102 -3.855 1.00 0.00 C ATOM 320 C LYS A 25 -6.557 0.300 -3.610 1.00 0.00 C ATOM 321 O LYS A 25 -5.349 0.486 -3.471 1.00 0.00 O ATOM 322 CB LYS A 25 -7.530 -1.246 -5.319 1.00 0.00 C ATOM 323 CG LYS A 25 -6.439 -0.871 -6.306 1.00 0.00 C ATOM 324 CD LYS A 25 -5.391 -1.965 -6.422 1.00 0.00 C ATOM 325 CE LYS A 25 -4.217 -1.524 -7.282 1.00 0.00 C ATOM 326 NZ LYS A 25 -4.522 -1.632 -8.736 1.00 0.00 N ATOM 0 H LYS A 25 -9.133 -1.471 -3.453 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.323 -1.826 -3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.834 -2.277 -5.501 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.403 -0.619 -5.500 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.881 -0.684 -7.285 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.964 0.057 -5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.034 -2.235 -5.428 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.843 -2.859 -6.852 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.958 -0.493 -7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.345 -2.135 -7.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.697 -1.322 -9.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.745 -2.620 -8.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.338 -1.029 -8.965 1.00 0.00 H new ATOM 340 N SER A 26 -7.452 1.281 -3.557 1.00 0.00 N ATOM 341 CA SER A 26 -7.055 2.666 -3.331 1.00 0.00 C ATOM 342 C SER A 26 -6.283 2.803 -2.022 1.00 0.00 C ATOM 343 O SER A 26 -5.140 3.261 -2.005 1.00 0.00 O ATOM 344 CB SER A 26 -8.286 3.575 -3.308 1.00 0.00 C ATOM 345 OG SER A 26 -8.084 4.684 -2.450 1.00 0.00 O ATOM 0 H SER A 26 -8.457 1.143 -3.667 1.00 0.00 H new ATOM 0 HA SER A 26 -6.404 2.970 -4.151 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.502 3.926 -4.317 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.155 3.007 -2.976 1.00 0.00 H new ATOM 0 HG SER A 26 -8.884 5.250 -2.454 1.00 0.00 H new ATOM 351 N THR A 27 -6.917 2.403 -0.924 1.00 0.00 N ATOM 352 CA THR A 27 -6.293 2.481 0.391 1.00 0.00 C ATOM 353 C THR A 27 -4.799 2.189 0.308 1.00 0.00 C ATOM 354 O THR A 27 -3.983 2.906 0.889 1.00 0.00 O ATOM 355 CB THR A 27 -6.943 1.496 1.381 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.236 1.973 1.769 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.072 1.316 2.615 1.00 0.00 C ATOM 0 H THR A 27 -7.863 2.021 -0.920 1.00 0.00 H new ATOM 0 HA THR A 27 -6.442 3.499 0.752 1.00 0.00 H new ATOM 0 HB THR A 27 -7.046 0.531 0.885 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.575 1.431 2.512 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.551 0.616 3.300 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.098 0.925 2.319 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.941 2.278 3.112 1.00 0.00 H new ATOM 365 N LEU A 28 -4.446 1.134 -0.417 1.00 0.00 N ATOM 366 CA LEU A 28 -3.048 0.748 -0.577 1.00 0.00 C ATOM 367 C LEU A 28 -2.248 1.863 -1.242 1.00 0.00 C ATOM 368 O LEU A 28 -1.147 2.196 -0.803 1.00 0.00 O ATOM 369 CB LEU A 28 -2.944 -0.534 -1.405 1.00 0.00 C ATOM 370 CG LEU A 28 -1.559 -0.861 -1.964 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.544 -0.984 -0.838 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.604 -2.142 -2.785 1.00 0.00 C ATOM 0 H LEU A 28 -5.108 0.530 -0.904 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.631 0.568 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.271 -1.370 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.643 -0.462 -2.239 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.250 -0.045 -2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.436 -1.217 -1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.491 -0.042 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.848 -1.781 -0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.610 -2.359 -3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.935 -2.967 -2.154 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.300 -2.018 -3.615 1.00 0.00 H new ATOM 384 N ILE A 29 -2.809 2.437 -2.300 1.00 0.00 N ATOM 385 CA ILE A 29 -2.149 3.517 -3.023 1.00 0.00 C ATOM 386 C ILE A 29 -1.803 4.672 -2.090 1.00 0.00 C ATOM 387 O ILE A 29 -0.669 5.150 -2.072 1.00 0.00 O ATOM 388 CB ILE A 29 -3.029 4.046 -4.172 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.943 3.112 -5.380 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.607 5.457 -4.555 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.776 1.857 -5.235 1.00 0.00 C ATOM 0 H ILE A 29 -3.719 2.172 -2.676 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.231 3.102 -3.440 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.065 4.077 -3.833 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.266 3.652 -6.270 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.902 2.831 -5.538 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.238 5.817 -5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.714 6.116 -3.693 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.566 5.450 -4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.667 1.242 -6.129 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.438 1.295 -4.364 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.824 2.129 -5.108 1.00 0.00 H new ATOM 403 N MET A 30 -2.787 5.115 -1.315 1.00 0.00 N ATOM 404 CA MET A 30 -2.586 6.212 -0.376 1.00 0.00 C ATOM 405 C MET A 30 -1.428 5.912 0.571 1.00 0.00 C ATOM 406 O MET A 30 -0.631 6.794 0.893 1.00 0.00 O ATOM 407 CB MET A 30 -3.863 6.467 0.426 1.00 0.00 C ATOM 408 CG MET A 30 -5.126 6.450 -0.420 1.00 0.00 C ATOM 409 SD MET A 30 -4.919 7.309 -1.992 1.00 0.00 S ATOM 410 CE MET A 30 -5.715 6.160 -3.112 1.00 0.00 C ATOM 0 H MET A 30 -3.732 4.731 -1.319 1.00 0.00 H new ATOM 0 HA MET A 30 -2.341 7.107 -0.949 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.949 5.712 1.207 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.782 7.433 0.924 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.418 5.417 -0.610 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.939 6.913 0.139 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.182 6.150 -4.062 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.702 5.160 -2.678 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.747 6.470 -3.278 1.00 0.00 H new ATOM 420 N HIS A 31 -1.341 4.662 1.014 1.00 0.00 N ATOM 421 CA HIS A 31 -0.280 4.245 1.924 1.00 0.00 C ATOM 422 C HIS A 31 1.079 4.296 1.234 1.00 0.00 C ATOM 423 O HIS A 31 2.023 4.898 1.745 1.00 0.00 O ATOM 424 CB HIS A 31 -0.549 2.832 2.443 1.00 0.00 C ATOM 425 CG HIS A 31 0.695 2.076 2.793 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.171 1.966 4.082 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.561 1.387 2.014 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.278 1.244 4.081 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.536 0.880 2.838 1.00 0.00 N ATOM 0 H HIS A 31 -1.992 3.920 0.758 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.266 4.936 2.767 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.187 2.893 3.324 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.102 2.275 1.687 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.497 1.260 0.943 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.871 0.994 4.949 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.330 0.314 2.539 1.00 0.00 H new ATOM 437 N GLN A 32 1.171 3.660 0.070 1.00 0.00 N ATOM 438 CA GLN A 32 2.415 3.633 -0.689 1.00 0.00 C ATOM 439 C GLN A 32 3.113 4.988 -0.640 1.00 0.00 C ATOM 440 O GLN A 32 4.334 5.074 -0.779 1.00 0.00 O ATOM 441 CB GLN A 32 2.143 3.238 -2.142 1.00 0.00 C ATOM 442 CG GLN A 32 1.697 1.794 -2.307 1.00 0.00 C ATOM 443 CD GLN A 32 1.501 1.407 -3.759 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.039 2.209 -4.571 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.854 0.171 -4.095 1.00 0.00 N ATOM 0 H GLN A 32 0.399 3.157 -0.367 1.00 0.00 H new ATOM 0 HA GLN A 32 3.071 2.891 -0.235 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.376 3.895 -2.551 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.047 3.400 -2.729 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.439 1.135 -1.856 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.764 1.642 -1.765 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.233 -0.461 -3.390 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.746 -0.146 -5.058 1.00 0.00 H new ATOM 454 N ARG A 33 2.331 6.044 -0.442 1.00 0.00 N ATOM 455 CA ARG A 33 2.874 7.395 -0.376 1.00 0.00 C ATOM 456 C ARG A 33 3.999 7.480 0.651 1.00 0.00 C ATOM 457 O ARG A 33 5.051 8.063 0.388 1.00 0.00 O ATOM 458 CB ARG A 33 1.771 8.395 -0.024 1.00 0.00 C ATOM 459 CG ARG A 33 0.603 8.380 -0.997 1.00 0.00 C ATOM 460 CD ARG A 33 -0.539 9.257 -0.509 1.00 0.00 C ATOM 461 NE ARG A 33 -0.172 10.671 -0.484 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.058 11.659 -0.428 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.356 11.389 -0.389 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.647 12.920 -0.409 1.00 0.00 N ATOM 0 H ARG A 33 1.319 5.990 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 33 3.281 7.644 -1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.401 8.178 0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.197 9.398 0.004 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.938 8.727 -1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.249 7.357 -1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.405 9.119 -1.157 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.836 8.942 0.491 1.00 0.00 H new ATOM 0 HE ARG A 33 0.819 10.913 -0.511 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.676 10.421 -0.402 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.034 12.150 -0.346 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.350 13.132 -0.437 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.328 13.678 -0.366 1.00 0.00 H new