USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 174 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 -129:sc= 0.684 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.384 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.06 K(o=-1.5,f=-3.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.779 K(o=-1.5,f=-4) 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 23 SER OG : rot 180:sc= -0.074 USER MOD Single : A 24 SER OG : rot 180:sc= 0 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.697 -3.676 2.619 1.00 0.00 N ATOM 135 CA TYR A 13 -4.662 -2.728 2.226 1.00 0.00 C ATOM 136 C TYR A 13 -5.199 -1.724 1.211 1.00 0.00 C ATOM 137 O TYR A 13 -6.054 -2.052 0.388 1.00 0.00 O ATOM 138 CB TYR A 13 -3.459 -3.469 1.639 1.00 0.00 C ATOM 139 CG TYR A 13 -3.079 -4.714 2.409 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.308 -4.633 3.562 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.493 -5.970 1.985 1.00 0.00 C ATOM 142 CE1 TYR A 13 -1.958 -5.767 4.269 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.150 -7.110 2.686 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.382 -7.003 3.827 1.00 0.00 C ATOM 145 OH TYR A 13 -2.037 -8.135 4.529 1.00 0.00 O ATOM 0 HA TYR A 13 -4.347 -2.184 3.116 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.680 -3.743 0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.604 -2.793 1.613 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.976 -3.666 3.912 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.094 -6.057 1.092 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.356 -5.686 5.162 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.481 -8.079 2.343 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.416 -8.923 4.086 1.00 0.00 H new ATOM 155 N GLY A 14 -4.690 -0.497 1.275 1.00 0.00 N ATOM 156 CA GLY A 14 -5.129 0.537 0.357 1.00 0.00 C ATOM 157 C GLY A 14 -4.499 1.883 0.655 1.00 0.00 C ATOM 158 O GLY A 14 -4.622 2.402 1.765 1.00 0.00 O ATOM 0 H GLY A 14 -3.981 -0.201 1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.882 0.242 -0.663 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.214 0.628 0.409 1.00 0.00 H new ATOM 162 N CYS A 15 -3.820 2.450 -0.336 1.00 0.00 N ATOM 163 CA CYS A 15 -3.166 3.743 -0.175 1.00 0.00 C ATOM 164 C CYS A 15 -4.182 4.827 0.175 1.00 0.00 C ATOM 165 O CYS A 15 -5.269 4.881 -0.400 1.00 0.00 O ATOM 166 CB CYS A 15 -2.418 4.123 -1.454 1.00 0.00 C ATOM 167 SG CYS A 15 -1.957 5.882 -1.551 1.00 0.00 S ATOM 0 H CYS A 15 -3.708 2.034 -1.260 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.452 3.661 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.515 3.517 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.040 3.874 -2.314 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.354 6.373 -2.687 1.00 0.00 H new ATOM 172 N SER A 16 -3.819 5.688 1.120 1.00 0.00 N ATOM 173 CA SER A 16 -4.699 6.768 1.549 1.00 0.00 C ATOM 174 C SER A 16 -4.217 8.110 1.005 1.00 0.00 C ATOM 175 O SER A 16 -5.019 8.996 0.712 1.00 0.00 O ATOM 176 CB SER A 16 -4.771 6.820 3.076 1.00 0.00 C ATOM 177 OG SER A 16 -5.724 7.774 3.510 1.00 0.00 O ATOM 0 H SER A 16 -2.921 5.659 1.603 1.00 0.00 H new ATOM 0 HA SER A 16 -5.695 6.571 1.152 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.034 5.836 3.464 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.791 7.071 3.481 1.00 0.00 H new ATOM 0 HG SER A 16 -5.752 7.786 4.490 1.00 0.00 H new ATOM 183 N GLU A 17 -2.902 8.250 0.873 1.00 0.00 N ATOM 184 CA GLU A 17 -2.313 9.483 0.366 1.00 0.00 C ATOM 185 C GLU A 17 -3.075 9.988 -0.856 1.00 0.00 C ATOM 186 O GLU A 17 -3.500 11.143 -0.903 1.00 0.00 O ATOM 187 CB GLU A 17 -0.842 9.262 0.007 1.00 0.00 C ATOM 188 CG GLU A 17 0.101 9.405 1.190 1.00 0.00 C ATOM 189 CD GLU A 17 0.357 10.852 1.561 1.00 0.00 C ATOM 190 OE1 GLU A 17 1.272 11.464 0.973 1.00 0.00 O ATOM 191 OE2 GLU A 17 -0.360 11.374 2.442 1.00 0.00 O ATOM 0 H GLU A 17 -2.225 7.525 1.110 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.379 10.236 1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.727 8.266 -0.421 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.554 9.976 -0.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.319 8.882 2.050 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.049 8.921 0.955 1.00 0.00 H new ATOM 198 N CYS A 18 -3.244 9.115 -1.843 1.00 0.00 N ATOM 199 CA CYS A 18 -3.953 9.470 -3.066 1.00 0.00 C ATOM 200 C CYS A 18 -5.262 8.694 -3.180 1.00 0.00 C ATOM 201 O CYS A 18 -6.270 9.221 -3.649 1.00 0.00 O ATOM 202 CB CYS A 18 -3.076 9.193 -4.288 1.00 0.00 C ATOM 203 SG CYS A 18 -3.057 7.448 -4.811 1.00 0.00 S ATOM 0 H CYS A 18 -2.899 8.155 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.184 10.535 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.425 9.806 -5.119 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.055 9.506 -4.068 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.290 7.315 -5.852 1.00 0.00 H new ATOM 208 N GLY A 19 -5.239 7.437 -2.747 1.00 0.00 N ATOM 209 CA GLY A 19 -6.429 6.608 -2.809 1.00 0.00 C ATOM 210 C GLY A 19 -6.315 5.506 -3.843 1.00 0.00 C ATOM 211 O GLY A 19 -7.123 5.426 -4.768 1.00 0.00 O ATOM 0 H GLY A 19 -4.417 6.978 -2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.611 6.166 -1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.291 7.233 -3.042 1.00 0.00 H new ATOM 215 N LYS A 20 -5.307 4.654 -3.689 1.00 0.00 N ATOM 216 CA LYS A 20 -5.088 3.551 -4.617 1.00 0.00 C ATOM 217 C LYS A 20 -5.049 2.218 -3.876 1.00 0.00 C ATOM 218 O LYS A 20 -4.169 1.982 -3.049 1.00 0.00 O ATOM 219 CB LYS A 20 -3.782 3.757 -5.388 1.00 0.00 C ATOM 220 CG LYS A 20 -3.696 2.942 -6.666 1.00 0.00 C ATOM 221 CD LYS A 20 -2.784 3.601 -7.687 1.00 0.00 C ATOM 222 CE LYS A 20 -2.113 2.571 -8.582 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.924 2.278 -9.797 1.00 0.00 N ATOM 0 H LYS A 20 -4.628 4.706 -2.929 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.919 3.531 -5.322 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.677 4.814 -5.633 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.944 3.495 -4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.325 1.943 -6.437 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.693 2.823 -7.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.362 4.294 -8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.023 4.188 -7.172 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.130 2.935 -8.881 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.955 1.650 -8.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.432 1.572 -10.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.853 1.906 -9.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.054 3.151 -10.347 1.00 0.00 H new ATOM 237 N ALA A 21 -6.007 1.349 -4.181 1.00 0.00 N ATOM 238 CA ALA A 21 -6.079 0.038 -3.547 1.00 0.00 C ATOM 239 C ALA A 21 -5.387 -1.022 -4.397 1.00 0.00 C ATOM 240 O ALA A 21 -5.226 -0.854 -5.606 1.00 0.00 O ATOM 241 CB ALA A 21 -7.530 -0.348 -3.297 1.00 0.00 C ATOM 0 H ALA A 21 -6.744 1.529 -4.863 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.559 0.095 -2.591 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.569 -1.329 -2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.995 0.390 -2.643 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.066 -0.381 -4.245 1.00 0.00 H new ATOM 247 N PHE A 22 -4.979 -2.113 -3.758 1.00 0.00 N ATOM 248 CA PHE A 22 -4.302 -3.200 -4.456 1.00 0.00 C ATOM 249 C PHE A 22 -4.837 -4.555 -4.001 1.00 0.00 C ATOM 250 O PHE A 22 -5.643 -4.637 -3.074 1.00 0.00 O ATOM 251 CB PHE A 22 -2.793 -3.128 -4.215 1.00 0.00 C ATOM 252 CG PHE A 22 -2.154 -1.892 -4.782 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.185 -0.697 -4.082 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.524 -1.926 -6.015 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.598 0.442 -4.600 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.934 -0.790 -6.538 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.973 0.395 -5.831 1.00 0.00 C ATOM 0 H PHE A 22 -5.105 -2.268 -2.758 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.498 -3.091 -5.523 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.602 -3.167 -3.143 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.320 -4.006 -4.655 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.674 -0.655 -3.120 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.493 -2.850 -6.574 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.628 1.367 -4.043 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.443 -0.830 -7.499 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.516 1.284 -6.240 1.00 0.00 H new ATOM 267 N SER A 23 -4.383 -5.616 -4.660 1.00 0.00 N ATOM 268 CA SER A 23 -4.818 -6.967 -4.327 1.00 0.00 C ATOM 269 C SER A 23 -4.069 -7.494 -3.107 1.00 0.00 C ATOM 270 O SER A 23 -4.664 -8.087 -2.208 1.00 0.00 O ATOM 271 CB SER A 23 -4.600 -7.903 -5.517 1.00 0.00 C ATOM 272 OG SER A 23 -3.219 -8.083 -5.779 1.00 0.00 O ATOM 0 H SER A 23 -3.714 -5.566 -5.428 1.00 0.00 H new ATOM 0 HA SER A 23 -5.882 -6.932 -4.091 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.063 -8.868 -5.314 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.090 -7.494 -6.400 1.00 0.00 H new ATOM 0 HG SER A 23 -3.107 -8.686 -6.543 1.00 0.00 H new ATOM 278 N SER A 24 -2.758 -7.273 -3.084 1.00 0.00 N ATOM 279 CA SER A 24 -1.925 -7.728 -1.977 1.00 0.00 C ATOM 280 C SER A 24 -1.204 -6.554 -1.321 1.00 0.00 C ATOM 281 O SER A 24 -1.186 -5.445 -1.855 1.00 0.00 O ATOM 282 CB SER A 24 -0.905 -8.757 -2.468 1.00 0.00 C ATOM 283 OG SER A 24 -1.529 -9.998 -2.750 1.00 0.00 O ATOM 0 H SER A 24 -2.250 -6.782 -3.820 1.00 0.00 H new ATOM 0 HA SER A 24 -2.573 -8.194 -1.235 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.409 -8.384 -3.364 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.133 -8.898 -1.712 1.00 0.00 H new ATOM 0 HG SER A 24 -0.857 -10.638 -3.064 1.00 0.00 H new ATOM 289 N LYS A 25 -0.612 -6.807 -0.159 1.00 0.00 N ATOM 290 CA LYS A 25 0.112 -5.773 0.571 1.00 0.00 C ATOM 291 C LYS A 25 1.335 -5.307 -0.213 1.00 0.00 C ATOM 292 O LYS A 25 1.482 -4.120 -0.503 1.00 0.00 O ATOM 293 CB LYS A 25 0.543 -6.297 1.943 1.00 0.00 C ATOM 294 CG LYS A 25 1.492 -5.367 2.679 1.00 0.00 C ATOM 295 CD LYS A 25 2.244 -6.095 3.780 1.00 0.00 C ATOM 296 CE LYS A 25 3.364 -6.956 3.215 1.00 0.00 C ATOM 297 NZ LYS A 25 3.795 -8.006 4.179 1.00 0.00 N ATOM 0 H LYS A 25 -0.619 -7.719 0.298 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.557 -4.923 0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.344 -6.457 2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.023 -7.267 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.204 -4.939 1.973 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.930 -4.537 3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.659 -5.370 4.480 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.551 -6.721 4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.029 -7.427 2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.215 -6.324 2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.559 -8.572 3.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.138 -7.556 5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.989 -8.624 4.402 1.00 0.00 H new ATOM 311 N SER A 26 2.208 -6.249 -0.554 1.00 0.00 N ATOM 312 CA SER A 26 3.419 -5.934 -1.304 1.00 0.00 C ATOM 313 C SER A 26 3.137 -4.886 -2.375 1.00 0.00 C ATOM 314 O SER A 26 3.868 -3.904 -2.507 1.00 0.00 O ATOM 315 CB SER A 26 3.988 -7.199 -1.949 1.00 0.00 C ATOM 316 OG SER A 26 4.552 -8.059 -0.974 1.00 0.00 O ATOM 0 H SER A 26 2.100 -7.237 -0.323 1.00 0.00 H new ATOM 0 HA SER A 26 4.153 -5.528 -0.608 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.198 -7.723 -2.488 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.748 -6.927 -2.682 1.00 0.00 H new ATOM 0 HG SER A 26 4.907 -8.861 -1.411 1.00 0.00 H new ATOM 322 N TYR A 27 2.072 -5.101 -3.139 1.00 0.00 N ATOM 323 CA TYR A 27 1.693 -4.177 -4.202 1.00 0.00 C ATOM 324 C TYR A 27 1.579 -2.752 -3.669 1.00 0.00 C ATOM 325 O TYR A 27 2.004 -1.797 -4.320 1.00 0.00 O ATOM 326 CB TYR A 27 0.367 -4.606 -4.831 1.00 0.00 C ATOM 327 CG TYR A 27 0.514 -5.693 -5.872 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.298 -5.498 -7.003 1.00 0.00 C ATOM 329 CD2 TYR A 27 -0.129 -6.916 -5.724 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.434 -6.489 -7.956 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.003 -7.912 -6.671 1.00 0.00 C ATOM 332 CZ TYR A 27 0.785 -7.694 -7.786 1.00 0.00 C ATOM 333 OH TYR A 27 0.920 -8.683 -8.733 1.00 0.00 O ATOM 0 H TYR A 27 1.455 -5.908 -3.042 1.00 0.00 H new ATOM 0 HA TYR A 27 2.472 -4.200 -4.964 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.302 -4.956 -4.045 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.106 -3.737 -5.289 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.809 -4.556 -7.139 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.743 -7.090 -4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.046 -6.321 -8.830 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.503 -8.857 -6.539 1.00 0.00 H new ATOM 0 HH TYR A 27 0.400 -9.468 -8.462 1.00 0.00 H new ATOM 343 N LEU A 28 1.002 -2.617 -2.480 1.00 0.00 N ATOM 344 CA LEU A 28 0.831 -1.309 -1.857 1.00 0.00 C ATOM 345 C LEU A 28 2.182 -0.666 -1.560 1.00 0.00 C ATOM 346 O LEU A 28 2.407 0.503 -1.875 1.00 0.00 O ATOM 347 CB LEU A 28 0.020 -1.439 -0.566 1.00 0.00 C ATOM 348 CG LEU A 28 -0.204 -0.146 0.218 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.056 0.825 -0.585 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.854 -0.443 1.562 1.00 0.00 C ATOM 0 H LEU A 28 0.645 -3.397 -1.928 1.00 0.00 H new ATOM 0 HA LEU A 28 0.291 -0.669 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.953 -1.864 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.524 -2.153 0.086 1.00 0.00 H new ATOM 0 HG LEU A 28 0.765 0.318 0.400 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.205 1.739 -0.011 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.552 1.063 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.023 0.370 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.006 0.489 2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.816 -0.930 1.401 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.206 -1.101 2.142 1.00 0.00 H new ATOM 362 N ILE A 29 3.078 -1.439 -0.955 1.00 0.00 N ATOM 363 CA ILE A 29 4.408 -0.946 -0.619 1.00 0.00 C ATOM 364 C ILE A 29 5.101 -0.355 -1.842 1.00 0.00 C ATOM 365 O ILE A 29 5.737 0.697 -1.760 1.00 0.00 O ATOM 366 CB ILE A 29 5.291 -2.063 -0.033 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.659 -2.627 1.242 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.691 -1.538 0.251 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.283 -3.926 1.702 1.00 0.00 C ATOM 0 H ILE A 29 2.907 -2.408 -0.688 1.00 0.00 H new ATOM 0 HA ILE A 29 4.275 -0.167 0.132 1.00 0.00 H new ATOM 0 HB ILE A 29 5.367 -2.867 -0.765 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.747 -1.889 2.039 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.594 -2.785 1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.303 -2.339 0.665 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.140 -1.180 -0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.634 -0.718 0.967 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.786 -4.267 2.610 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.171 -4.679 0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.342 -3.769 1.906 1.00 0.00 H new ATOM 381 N ILE A 30 4.971 -1.036 -2.975 1.00 0.00 N ATOM 382 CA ILE A 30 5.582 -0.577 -4.216 1.00 0.00 C ATOM 383 C ILE A 30 5.017 0.775 -4.639 1.00 0.00 C ATOM 384 O ILE A 30 5.660 1.526 -5.374 1.00 0.00 O ATOM 385 CB ILE A 30 5.369 -1.589 -5.357 1.00 0.00 C ATOM 386 CG1 ILE A 30 5.811 -2.986 -4.918 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.129 -1.153 -6.601 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.117 -4.103 -5.665 1.00 0.00 C ATOM 0 H ILE A 30 4.448 -1.908 -3.059 1.00 0.00 H new ATOM 0 HA ILE A 30 6.650 -0.478 -4.024 1.00 0.00 H new ATOM 0 HB ILE A 30 4.307 -1.624 -5.598 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.888 -3.079 -5.061 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.620 -3.100 -3.851 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.968 -1.879 -7.398 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.770 -0.175 -6.922 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.193 -1.093 -6.375 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.480 -5.064 -5.301 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.041 -4.036 -5.502 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.329 -4.015 -6.731 1.00 0.00 H new ATOM 400 N HIS A 31 3.812 1.080 -4.169 1.00 0.00 N ATOM 401 CA HIS A 31 3.161 2.344 -4.497 1.00 0.00 C ATOM 402 C HIS A 31 3.396 3.377 -3.399 1.00 0.00 C ATOM 403 O HIS A 31 3.331 4.581 -3.642 1.00 0.00 O ATOM 404 CB HIS A 31 1.661 2.131 -4.701 1.00 0.00 C ATOM 405 CG HIS A 31 0.902 3.401 -4.935 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.774 3.982 -6.179 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.228 4.202 -4.077 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.055 5.086 -6.075 1.00 0.00 C ATOM 409 NE2 HIS A 31 -0.289 5.241 -4.810 1.00 0.00 N ATOM 0 H HIS A 31 3.266 0.470 -3.560 1.00 0.00 H new ATOM 0 HA HIS A 31 3.596 2.719 -5.423 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.509 1.465 -5.550 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.251 1.629 -3.825 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.118 4.052 -3.013 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.207 5.749 -6.887 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.848 6.008 -4.438 1.00 0.00 H new ATOM 417 N MET A 32 3.668 2.897 -2.190 1.00 0.00 N ATOM 418 CA MET A 32 3.912 3.779 -1.054 1.00 0.00 C ATOM 419 C MET A 32 5.374 4.213 -1.009 1.00 0.00 C ATOM 420 O MET A 32 5.750 5.077 -0.216 1.00 0.00 O ATOM 421 CB MET A 32 3.535 3.080 0.253 1.00 0.00 C ATOM 422 CG MET A 32 2.039 2.857 0.413 1.00 0.00 C ATOM 423 SD MET A 32 1.083 4.367 0.173 1.00 0.00 S ATOM 424 CE MET A 32 1.287 5.154 1.769 1.00 0.00 C ATOM 0 H MET A 32 3.725 1.902 -1.971 1.00 0.00 H new ATOM 0 HA MET A 32 3.290 4.666 -1.174 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.045 2.118 0.301 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.897 3.675 1.091 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.709 2.105 -0.303 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.839 2.459 1.408 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.751 6.103 1.778 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.888 4.505 2.548 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.346 5.334 1.953 1.00 0.00 H new ATOM 434 N ARG A 33 6.193 3.609 -1.863 1.00 0.00 N ATOM 435 CA ARG A 33 7.614 3.932 -1.918 1.00 0.00 C ATOM 436 C ARG A 33 7.846 5.230 -2.686 1.00 0.00 C ATOM 437 O ARG A 33 8.895 5.862 -2.556 1.00 0.00 O ATOM 438 CB ARG A 33 8.394 2.792 -2.575 1.00 0.00 C ATOM 439 CG ARG A 33 8.093 2.622 -4.055 1.00 0.00 C ATOM 440 CD ARG A 33 8.456 1.227 -4.541 1.00 0.00 C ATOM 441 NE ARG A 33 9.830 1.158 -5.029 1.00 0.00 N ATOM 442 CZ ARG A 33 10.534 0.032 -5.087 1.00 0.00 C ATOM 443 NH1 ARG A 33 9.994 -1.112 -4.689 1.00 0.00 N ATOM 444 NH2 ARG A 33 11.779 0.050 -5.543 1.00 0.00 N ATOM 0 H ARG A 33 5.897 2.893 -2.527 1.00 0.00 H new ATOM 0 HA ARG A 33 7.971 4.065 -0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.461 2.973 -2.448 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.165 1.861 -2.057 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.034 2.807 -4.236 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.649 3.364 -4.628 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.324 0.514 -3.727 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.773 0.932 -5.338 1.00 0.00 H new ATOM 0 HE ARG A 33 10.274 2.021 -5.343 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.037 -1.129 -4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.536 -1.975 -4.734 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.197 0.928 -5.850 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.319 -0.815 -5.587 1.00 0.00 H new ATOM 458 N THR A 34 6.861 5.622 -3.488 1.00 0.00 N ATOM 459 CA THR A 34 6.958 6.843 -4.278 1.00 0.00 C ATOM 460 C THR A 34 6.316 8.020 -3.553 1.00 0.00 C ATOM 461 O THR A 34 6.808 9.147 -3.620 1.00 0.00 O ATOM 462 CB THR A 34 6.289 6.675 -5.655 1.00 0.00 C ATOM 463 OG1 THR A 34 6.270 7.929 -6.346 1.00 0.00 O ATOM 464 CG2 THR A 34 4.868 6.151 -5.506 1.00 0.00 C ATOM 0 H THR A 34 5.986 5.111 -3.608 1.00 0.00 H new ATOM 0 HA THR A 34 8.020 7.044 -4.420 1.00 0.00 H new ATOM 0 HB THR A 34 6.868 5.952 -6.230 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.845 7.814 -7.221 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.416 6.040 -6.492 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.888 5.183 -5.005 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.281 6.854 -4.914 1.00 0.00 H new ATOM 472 N HIS A 35 5.215 7.752 -2.858 1.00 0.00 N ATOM 473 CA HIS A 35 4.506 8.790 -2.119 1.00 0.00 C ATOM 474 C HIS A 35 5.426 9.455 -1.099 1.00 0.00 C ATOM 475 O HIS A 35 5.462 9.062 0.067 1.00 0.00 O ATOM 476 CB HIS A 35 3.285 8.199 -1.413 1.00 0.00 C ATOM 477 CG HIS A 35 2.039 8.232 -2.243 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.604 9.362 -2.903 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.134 7.265 -2.521 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.484 9.089 -3.548 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.178 7.822 -3.334 1.00 0.00 N ATOM 0 H HIS A 35 4.795 6.825 -2.791 1.00 0.00 H new ATOM 0 HA HIS A 35 4.174 9.546 -2.830 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.500 7.167 -1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.110 8.748 -0.488 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.074 10.267 -2.894 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.159 6.244 -2.169 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.085 9.784 -4.148 1.00 0.00 H new