USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 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 146:sc= -0.57 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.0242 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.7 K(o=-2.3,f=-4.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -41:sc= 0.0183 USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.193 (180deg=-0.87) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.993 USER MOD Single : A 30 MET CE :methyl 134:sc= -0.911 (180deg=-2.3!) USER MOD Single : A 32 GLN : amide:sc= -0.0347 K(o=-0.035,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.116 -6.257 -1.445 1.00 0.00 N ATOM 144 CA TYR A 13 -3.953 -5.752 -2.165 1.00 0.00 C ATOM 145 C TYR A 13 -2.814 -5.430 -1.203 1.00 0.00 C ATOM 146 O TYR A 13 -2.963 -4.607 -0.301 1.00 0.00 O ATOM 147 CB TYR A 13 -4.327 -4.503 -2.967 1.00 0.00 C ATOM 148 CG TYR A 13 -5.356 -4.761 -4.044 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.654 -5.133 -3.718 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.030 -4.630 -5.389 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.597 -5.370 -4.700 1.00 0.00 C ATOM 152 CE2 TYR A 13 -5.966 -4.863 -6.377 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.248 -5.233 -6.027 1.00 0.00 C ATOM 154 OH TYR A 13 -8.185 -5.467 -7.008 1.00 0.00 O ATOM 0 HA TYR A 13 -3.616 -6.529 -2.851 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.710 -3.744 -2.284 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.427 -4.093 -3.426 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.931 -5.239 -2.679 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.027 -4.341 -5.666 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.601 -5.661 -4.430 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.696 -4.756 -7.417 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.779 -5.326 -7.889 1.00 0.00 H new ATOM 164 N GLU A 14 -1.675 -6.086 -1.404 1.00 0.00 N ATOM 165 CA GLU A 14 -0.510 -5.871 -0.555 1.00 0.00 C ATOM 166 C GLU A 14 0.435 -4.847 -1.177 1.00 0.00 C ATOM 167 O GLU A 14 0.391 -4.595 -2.381 1.00 0.00 O ATOM 168 CB GLU A 14 0.231 -7.190 -0.324 1.00 0.00 C ATOM 169 CG GLU A 14 0.963 -7.251 1.006 1.00 0.00 C ATOM 170 CD GLU A 14 1.066 -8.663 1.551 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.174 -9.606 0.740 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.038 -8.824 2.789 1.00 0.00 O ATOM 0 H GLU A 14 -1.535 -6.770 -2.147 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.857 -5.485 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.483 -8.012 -0.374 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.948 -7.341 -1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.965 -6.838 0.885 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.445 -6.623 1.731 1.00 0.00 H new ATOM 179 N CYS A 15 1.288 -4.257 -0.346 1.00 0.00 N ATOM 180 CA CYS A 15 2.243 -3.259 -0.812 1.00 0.00 C ATOM 181 C CYS A 15 3.557 -3.915 -1.227 1.00 0.00 C ATOM 182 O CYS A 15 4.284 -4.456 -0.393 1.00 0.00 O ATOM 183 CB CYS A 15 2.503 -2.221 0.282 1.00 0.00 C ATOM 184 SG CYS A 15 3.699 -0.930 -0.186 1.00 0.00 S ATOM 0 H CYS A 15 1.337 -4.453 0.654 1.00 0.00 H new ATOM 0 HA CYS A 15 1.814 -2.761 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.559 -1.747 0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.867 -2.732 1.174 1.00 0.00 H new ATOM 0 HG CYS A 15 3.366 0.194 0.375 1.00 0.00 H new ATOM 189 N SER A 16 3.854 -3.864 -2.522 1.00 0.00 N ATOM 190 CA SER A 16 5.078 -4.456 -3.049 1.00 0.00 C ATOM 191 C SER A 16 6.309 -3.792 -2.440 1.00 0.00 C ATOM 192 O SER A 16 7.434 -4.255 -2.628 1.00 0.00 O ATOM 193 CB SER A 16 5.117 -4.327 -4.573 1.00 0.00 C ATOM 194 OG SER A 16 6.008 -5.270 -5.142 1.00 0.00 O ATOM 0 H SER A 16 3.264 -3.419 -3.225 1.00 0.00 H new ATOM 0 HA SER A 16 5.086 -5.512 -2.780 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.117 -4.476 -4.979 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.426 -3.318 -4.848 1.00 0.00 H new ATOM 0 HG SER A 16 6.814 -5.334 -4.588 1.00 0.00 H new ATOM 200 N GLU A 17 6.086 -2.704 -1.708 1.00 0.00 N ATOM 201 CA GLU A 17 7.178 -1.976 -1.072 1.00 0.00 C ATOM 202 C GLU A 17 7.519 -2.583 0.286 1.00 0.00 C ATOM 203 O GLU A 17 8.635 -3.052 0.506 1.00 0.00 O ATOM 204 CB GLU A 17 6.806 -0.501 -0.904 1.00 0.00 C ATOM 205 CG GLU A 17 8.000 0.437 -0.955 1.00 0.00 C ATOM 206 CD GLU A 17 8.978 0.078 -2.057 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.752 0.501 -3.210 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.968 -0.625 -1.767 1.00 0.00 O ATOM 0 H GLU A 17 5.161 -2.308 -1.541 1.00 0.00 H new ATOM 0 HA GLU A 17 8.055 -2.052 -1.715 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.101 -0.221 -1.687 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.293 -0.371 0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.649 1.458 -1.105 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.516 0.415 0.005 1.00 0.00 H new ATOM 215 N CYS A 18 6.548 -2.570 1.193 1.00 0.00 N ATOM 216 CA CYS A 18 6.744 -3.118 2.530 1.00 0.00 C ATOM 217 C CYS A 18 6.082 -4.487 2.659 1.00 0.00 C ATOM 218 O CYS A 18 6.686 -5.437 3.155 1.00 0.00 O ATOM 219 CB CYS A 18 6.176 -2.164 3.583 1.00 0.00 C ATOM 220 SG CYS A 18 4.400 -1.810 3.386 1.00 0.00 S ATOM 0 H CYS A 18 5.618 -2.186 1.027 1.00 0.00 H new ATOM 0 HA CYS A 18 7.815 -3.235 2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.343 -2.591 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.729 -1.226 3.543 1.00 0.00 H new ATOM 0 HG CYS A 18 4.164 -1.441 2.162 1.00 0.00 H new ATOM 225 N GLY A 19 4.834 -4.580 2.208 1.00 0.00 N ATOM 226 CA GLY A 19 4.111 -5.836 2.281 1.00 0.00 C ATOM 227 C GLY A 19 2.820 -5.716 3.067 1.00 0.00 C ATOM 228 O GLY A 19 2.244 -6.720 3.488 1.00 0.00 O ATOM 0 H GLY A 19 4.312 -3.808 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.888 -6.183 1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.746 -6.591 2.744 1.00 0.00 H new ATOM 232 N LYS A 20 2.363 -4.484 3.267 1.00 0.00 N ATOM 233 CA LYS A 20 1.132 -4.235 4.008 1.00 0.00 C ATOM 234 C LYS A 20 -0.089 -4.625 3.181 1.00 0.00 C ATOM 235 O LYS A 20 -0.251 -4.175 2.047 1.00 0.00 O ATOM 236 CB LYS A 20 1.042 -2.760 4.406 1.00 0.00 C ATOM 237 CG LYS A 20 0.067 -2.495 5.540 1.00 0.00 C ATOM 238 CD LYS A 20 0.516 -1.326 6.400 1.00 0.00 C ATOM 239 CE LYS A 20 0.062 -1.488 7.843 1.00 0.00 C ATOM 240 NZ LYS A 20 0.624 -2.719 8.465 1.00 0.00 N ATOM 0 H LYS A 20 2.827 -3.642 2.926 1.00 0.00 H new ATOM 0 HA LYS A 20 1.149 -4.848 4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.032 -2.410 4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.743 -2.175 3.536 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.921 -2.288 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.025 -3.388 6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.602 -1.245 6.366 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.114 -0.398 5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.369 -0.616 8.421 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.027 -1.527 7.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.713 -2.580 9.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.009 -3.523 8.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.562 -2.916 8.060 1.00 0.00 H new ATOM 254 N ALA A 21 -0.945 -5.463 3.757 1.00 0.00 N ATOM 255 CA ALA A 21 -2.153 -5.909 3.074 1.00 0.00 C ATOM 256 C ALA A 21 -3.323 -4.974 3.359 1.00 0.00 C ATOM 257 O ALA A 21 -3.528 -4.549 4.497 1.00 0.00 O ATOM 258 CB ALA A 21 -2.499 -7.332 3.490 1.00 0.00 C ATOM 0 H ALA A 21 -0.824 -5.846 4.694 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.961 -5.891 2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.403 -7.653 2.973 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.676 -7.998 3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.666 -7.366 4.567 1.00 0.00 H new ATOM 264 N PHE A 22 -4.087 -4.656 2.320 1.00 0.00 N ATOM 265 CA PHE A 22 -5.236 -3.768 2.459 1.00 0.00 C ATOM 266 C PHE A 22 -6.497 -4.420 1.899 1.00 0.00 C ATOM 267 O PHE A 22 -6.438 -5.484 1.283 1.00 0.00 O ATOM 268 CB PHE A 22 -4.972 -2.442 1.742 1.00 0.00 C ATOM 269 CG PHE A 22 -3.801 -1.684 2.297 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.517 -1.932 1.837 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.983 -0.721 3.277 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.437 -1.236 2.346 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.907 -0.022 3.790 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.632 -0.279 3.323 1.00 0.00 C ATOM 0 H PHE A 22 -3.932 -5.000 1.372 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.389 -3.575 3.521 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.799 -2.638 0.684 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.863 -1.818 1.809 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.359 -2.678 1.072 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.977 -0.514 3.644 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.441 -1.440 1.980 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.062 0.724 4.555 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.790 0.267 3.721 1.00 0.00 H new ATOM 284 N ALA A 23 -7.637 -3.773 2.119 1.00 0.00 N ATOM 285 CA ALA A 23 -8.912 -4.288 1.636 1.00 0.00 C ATOM 286 C ALA A 23 -9.255 -3.709 0.267 1.00 0.00 C ATOM 287 O ALA A 23 -9.641 -4.438 -0.646 1.00 0.00 O ATOM 288 CB ALA A 23 -10.018 -3.978 2.634 1.00 0.00 C ATOM 0 H ALA A 23 -7.703 -2.892 2.628 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.823 -5.369 1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.965 -4.368 2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.785 -4.444 3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.097 -2.899 2.766 1.00 0.00 H new ATOM 294 N ARG A 24 -9.112 -2.395 0.133 1.00 0.00 N ATOM 295 CA ARG A 24 -9.409 -1.718 -1.124 1.00 0.00 C ATOM 296 C ARG A 24 -8.136 -1.493 -1.934 1.00 0.00 C ATOM 297 O ARG A 24 -7.026 -1.649 -1.423 1.00 0.00 O ATOM 298 CB ARG A 24 -10.099 -0.380 -0.857 1.00 0.00 C ATOM 299 CG ARG A 24 -10.933 -0.367 0.414 1.00 0.00 C ATOM 300 CD ARG A 24 -11.250 1.052 0.858 1.00 0.00 C ATOM 301 NE ARG A 24 -12.499 1.540 0.281 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.168 2.586 0.753 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.709 3.251 1.805 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.298 2.970 0.173 1.00 0.00 N ATOM 0 H ARG A 24 -8.792 -1.778 0.879 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.079 -2.355 -1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.343 0.403 -0.793 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.740 -0.136 -1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.861 -0.913 0.247 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.396 -0.886 1.208 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.316 1.085 1.946 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.434 1.713 0.568 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.879 1.051 -0.529 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.840 2.959 2.253 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.225 4.054 2.165 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.654 2.462 -0.636 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.811 3.773 0.537 1.00 0.00 H new ATOM 318 N LYS A 25 -8.303 -1.127 -3.200 1.00 0.00 N ATOM 319 CA LYS A 25 -7.168 -0.880 -4.082 1.00 0.00 C ATOM 320 C LYS A 25 -6.618 0.528 -3.878 1.00 0.00 C ATOM 321 O LYS A 25 -5.404 0.731 -3.842 1.00 0.00 O ATOM 322 CB LYS A 25 -7.581 -1.071 -5.543 1.00 0.00 C ATOM 323 CG LYS A 25 -6.536 -0.594 -6.538 1.00 0.00 C ATOM 324 CD LYS A 25 -5.328 -1.514 -6.562 1.00 0.00 C ATOM 325 CE LYS A 25 -4.487 -1.297 -7.810 1.00 0.00 C ATOM 326 NZ LYS A 25 -5.024 -2.047 -8.979 1.00 0.00 N ATOM 0 H LYS A 25 -9.214 -0.995 -3.639 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.385 -1.597 -3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.783 -2.127 -5.720 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.513 -0.534 -5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.976 -0.544 -7.534 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.220 0.416 -6.279 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.718 -1.338 -5.676 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.659 -2.552 -6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.454 -0.233 -8.045 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.462 -1.612 -7.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.423 -1.873 -9.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.032 -3.065 -8.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.993 -1.728 -9.180 1.00 0.00 H new ATOM 340 N SER A 26 -7.518 1.497 -3.745 1.00 0.00 N ATOM 341 CA SER A 26 -7.122 2.886 -3.547 1.00 0.00 C ATOM 342 C SER A 26 -6.422 3.066 -2.204 1.00 0.00 C ATOM 343 O SER A 26 -5.404 3.751 -2.106 1.00 0.00 O ATOM 344 CB SER A 26 -8.344 3.803 -3.625 1.00 0.00 C ATOM 345 OG SER A 26 -9.326 3.426 -2.676 1.00 0.00 O ATOM 0 H SER A 26 -8.526 1.346 -3.771 1.00 0.00 H new ATOM 0 HA SER A 26 -6.424 3.155 -4.339 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.040 4.835 -3.448 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.769 3.763 -4.628 1.00 0.00 H new ATOM 0 HG SER A 26 -10.096 4.028 -2.745 1.00 0.00 H new ATOM 351 N THR A 27 -6.976 2.444 -1.167 1.00 0.00 N ATOM 352 CA THR A 27 -6.408 2.535 0.172 1.00 0.00 C ATOM 353 C THR A 27 -4.901 2.306 0.146 1.00 0.00 C ATOM 354 O THR A 27 -4.137 3.068 0.740 1.00 0.00 O ATOM 355 CB THR A 27 -7.054 1.514 1.127 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.390 1.918 1.445 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.242 1.379 2.406 1.00 0.00 C ATOM 0 H THR A 27 -7.818 1.872 -1.230 1.00 0.00 H new ATOM 0 HA THR A 27 -6.614 3.542 0.535 1.00 0.00 H new ATOM 0 HB THR A 27 -7.077 0.546 0.626 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.794 1.263 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.718 0.652 3.064 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.234 1.043 2.163 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.191 2.345 2.908 1.00 0.00 H new ATOM 365 N LEU A 28 -4.479 1.253 -0.546 1.00 0.00 N ATOM 366 CA LEU A 28 -3.061 0.925 -0.650 1.00 0.00 C ATOM 367 C LEU A 28 -2.262 2.117 -1.165 1.00 0.00 C ATOM 368 O LEU A 28 -1.293 2.545 -0.537 1.00 0.00 O ATOM 369 CB LEU A 28 -2.863 -0.276 -1.577 1.00 0.00 C ATOM 370 CG LEU A 28 -1.433 -0.522 -2.059 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.501 -0.743 -0.877 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.387 -1.712 -3.007 1.00 0.00 C ATOM 0 H LEU A 28 -5.098 0.612 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.698 0.672 0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.210 -1.170 -1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.502 -0.145 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.096 0.362 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.512 -0.916 -1.240 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.511 0.139 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.836 -1.610 -0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.362 -1.872 -3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.744 -2.603 -2.490 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.022 -1.514 -3.870 1.00 0.00 H new ATOM 384 N ILE A 29 -2.677 2.651 -2.309 1.00 0.00 N ATOM 385 CA ILE A 29 -2.001 3.796 -2.906 1.00 0.00 C ATOM 386 C ILE A 29 -1.736 4.881 -1.867 1.00 0.00 C ATOM 387 O ILE A 29 -0.611 5.361 -1.729 1.00 0.00 O ATOM 388 CB ILE A 29 -2.825 4.397 -4.060 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.731 3.506 -5.300 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.346 5.806 -4.376 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.715 2.357 -5.296 1.00 0.00 C ATOM 0 H ILE A 29 -3.478 2.309 -2.841 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.051 3.432 -3.299 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.869 4.450 -3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.900 4.115 -6.188 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.719 3.107 -5.375 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.938 6.217 -5.194 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.460 6.435 -3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.296 5.777 -4.668 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.591 1.769 -6.205 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.533 1.725 -4.427 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.731 2.749 -5.253 1.00 0.00 H new ATOM 403 N MET A 30 -2.780 5.262 -1.138 1.00 0.00 N ATOM 404 CA MET A 30 -2.659 6.288 -0.109 1.00 0.00 C ATOM 405 C MET A 30 -1.523 5.960 0.855 1.00 0.00 C ATOM 406 O MET A 30 -0.782 6.846 1.282 1.00 0.00 O ATOM 407 CB MET A 30 -3.973 6.425 0.662 1.00 0.00 C ATOM 408 CG MET A 30 -5.198 6.502 -0.235 1.00 0.00 C ATOM 409 SD MET A 30 -4.950 7.582 -1.658 1.00 0.00 S ATOM 410 CE MET A 30 -5.818 6.668 -2.931 1.00 0.00 C ATOM 0 H MET A 30 -3.718 4.876 -1.241 1.00 0.00 H new ATOM 0 HA MET A 30 -2.434 7.235 -0.600 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.079 5.575 1.337 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.930 7.321 1.282 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.452 5.501 -0.583 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.047 6.862 0.346 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.451 7.349 -3.500 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.096 6.200 -3.600 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.436 5.898 -2.469 1.00 0.00 H new ATOM 420 N HIS A 31 -1.391 4.682 1.195 1.00 0.00 N ATOM 421 CA HIS A 31 -0.344 4.237 2.108 1.00 0.00 C ATOM 422 C HIS A 31 1.025 4.299 1.438 1.00 0.00 C ATOM 423 O HIS A 31 2.008 4.711 2.052 1.00 0.00 O ATOM 424 CB HIS A 31 -0.627 2.813 2.587 1.00 0.00 C ATOM 425 CG HIS A 31 0.611 2.025 2.886 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.083 1.820 4.165 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.476 1.388 2.061 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.185 1.092 4.115 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.444 0.817 2.849 1.00 0.00 N ATOM 0 H HIS A 31 -1.996 3.936 0.852 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.338 4.907 2.968 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.246 2.856 3.483 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.205 2.290 1.825 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.415 1.339 0.984 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.773 0.776 4.964 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.235 0.269 2.512 1.00 0.00 H new ATOM 437 N GLN A 32 1.079 3.886 0.175 1.00 0.00 N ATOM 438 CA GLN A 32 2.328 3.894 -0.577 1.00 0.00 C ATOM 439 C GLN A 32 3.037 5.237 -0.442 1.00 0.00 C ATOM 440 O GLN A 32 4.241 5.341 -0.678 1.00 0.00 O ATOM 441 CB GLN A 32 2.061 3.590 -2.052 1.00 0.00 C ATOM 442 CG GLN A 32 1.527 2.188 -2.299 1.00 0.00 C ATOM 443 CD GLN A 32 1.320 1.893 -3.771 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.019 2.790 -4.560 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.480 0.631 -4.150 1.00 0.00 N ATOM 0 H GLN A 32 0.273 3.542 -0.348 1.00 0.00 H new ATOM 0 HA GLN A 32 2.976 3.120 -0.165 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.346 4.315 -2.440 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.985 3.722 -2.614 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.222 1.460 -1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.581 2.065 -1.771 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.730 -0.080 -3.463 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.353 0.372 -5.129 1.00 0.00 H new ATOM 454 N ARG A 33 2.282 6.263 -0.062 1.00 0.00 N ATOM 455 CA ARG A 33 2.838 7.601 0.102 1.00 0.00 C ATOM 456 C ARG A 33 4.036 7.579 1.048 1.00 0.00 C ATOM 457 O ARG A 33 4.917 8.436 0.970 1.00 0.00 O ATOM 458 CB ARG A 33 1.771 8.558 0.635 1.00 0.00 C ATOM 459 CG ARG A 33 0.599 8.753 -0.313 1.00 0.00 C ATOM 460 CD ARG A 33 -0.597 9.366 0.398 1.00 0.00 C ATOM 461 NE ARG A 33 -0.560 10.826 0.371 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.415 11.595 1.037 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.367 11.046 1.777 1.00 0.00 N ATOM 464 NH2 ARG A 33 -1.317 12.916 0.962 1.00 0.00 N ATOM 0 H ARG A 33 1.284 6.193 0.138 1.00 0.00 H new ATOM 0 HA ARG A 33 3.174 7.950 -0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.398 8.179 1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.231 9.526 0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.901 9.396 -1.139 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.315 7.793 -0.744 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.516 9.018 -0.073 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.619 9.023 1.432 1.00 0.00 H new ATOM 0 HE ARG A 33 0.161 11.280 -0.189 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.445 10.031 1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.022 11.639 2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.585 13.342 0.393 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.973 13.506 1.473 1.00 0.00 H new