USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 93:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.933 8.236 -0.340 1.00 0.00 N ATOM 28 CA CYS A 3 0.413 6.985 0.145 1.00 0.00 C ATOM 29 C CYS A 3 0.212 6.212 -1.123 1.00 0.00 C ATOM 30 O CYS A 3 0.281 6.792 -2.207 1.00 0.00 O ATOM 31 CB CYS A 3 -0.908 7.103 0.966 1.00 0.00 C ATOM 32 SG CYS A 3 -2.226 8.122 0.207 1.00 0.00 S ATOM 0 HA CYS A 3 1.089 6.517 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.301 6.100 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.670 7.520 1.945 1.00 0.00 H new ATOM 37 N ILE A 4 -0.001 4.888 -1.016 1.00 0.00 N ATOM 38 CA ILE A 4 -0.106 4.022 -2.159 1.00 0.00 C ATOM 39 C ILE A 4 -1.585 3.904 -2.466 1.00 0.00 C ATOM 40 O ILE A 4 -2.429 3.874 -1.569 1.00 0.00 O ATOM 41 CB ILE A 4 0.585 2.677 -1.940 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.027 2.872 -1.397 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.618 1.904 -3.272 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.703 1.582 -0.919 1.00 0.00 C ATOM 0 H ILE A 4 -0.103 4.407 -0.123 1.00 0.00 H new ATOM 0 HA ILE A 4 0.421 4.438 -3.018 1.00 0.00 H new ATOM 0 HB ILE A 4 0.024 2.109 -1.198 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.639 3.320 -2.179 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.998 3.581 -0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.110 0.943 -3.123 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.401 1.740 -3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.168 2.482 -4.014 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.705 1.809 -0.556 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.117 1.141 -0.113 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.768 0.877 -1.748 1.00 0.00 H new ATOM 56 N LYS A 5 -1.913 3.880 -3.774 1.00 0.00 N ATOM 57 CA LYS A 5 -3.212 4.113 -4.354 1.00 0.00 C ATOM 58 C LYS A 5 -4.146 2.972 -4.038 1.00 0.00 C ATOM 59 O LYS A 5 -3.699 1.828 -4.138 1.00 0.00 O ATOM 60 CB LYS A 5 -3.049 4.181 -5.897 1.00 0.00 C ATOM 61 CG LYS A 5 -4.280 4.609 -6.713 1.00 0.00 C ATOM 62 CD LYS A 5 -4.079 4.450 -8.234 1.00 0.00 C ATOM 63 CE LYS A 5 -2.868 5.208 -8.800 1.00 0.00 C ATOM 64 NZ LYS A 5 -2.713 4.961 -10.258 1.00 0.00 N ATOM 0 H LYS A 5 -1.212 3.681 -4.488 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.621 5.039 -3.950 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.237 4.873 -6.121 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.736 3.198 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.140 4.016 -6.402 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.513 5.650 -6.490 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.968 3.390 -8.464 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.978 4.795 -8.744 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.988 6.276 -8.620 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.964 4.896 -8.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.888 5.485 -10.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.575 3.944 -10.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.567 5.281 -10.757 1.00 0.00 H new ATOM 93 N TYR A 7 -6.237 -0.072 -4.718 1.00 0.00 N ATOM 94 CA TYR A 7 -6.161 -0.995 -5.824 1.00 0.00 C ATOM 95 C TYR A 7 -5.003 -0.715 -6.748 1.00 0.00 C ATOM 96 O TYR A 7 -5.012 -1.128 -7.905 1.00 0.00 O ATOM 97 CB TYR A 7 -7.476 -1.185 -6.628 1.00 0.00 C ATOM 98 CG TYR A 7 -8.576 -1.769 -5.772 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.379 -2.961 -5.045 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.840 -1.154 -5.725 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.418 -3.520 -4.290 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.884 -1.724 -4.984 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.681 -2.908 -4.268 1.00 0.00 C ATOM 104 OH TYR A 7 -11.747 -3.493 -3.545 1.00 0.00 O ATOM 0 HA TYR A 7 -5.983 -1.950 -5.330 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.799 -0.224 -7.030 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.291 -1.840 -7.479 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.416 -3.449 -5.071 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.008 -0.234 -6.265 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.247 -4.424 -3.724 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.852 -1.246 -4.966 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.549 -2.937 -3.637 1.00 0.00 H new ATOM 114 N GLY A 8 -3.936 -0.064 -6.247 1.00 0.00 N ATOM 115 CA GLY A 8 -2.669 -0.030 -6.931 1.00 0.00 C ATOM 116 C GLY A 8 -1.839 -1.075 -6.262 1.00 0.00 C ATOM 117 O GLY A 8 -2.199 -1.547 -5.182 1.00 0.00 O ATOM 0 H GLY A 8 -3.947 0.444 -5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.789 -0.242 -7.994 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.204 0.953 -6.852 1.00 0.00 H new ATOM 121 N PHE A 9 -0.699 -1.447 -6.890 1.00 0.00 N ATOM 122 CA PHE A 9 0.266 -2.406 -6.383 1.00 0.00 C ATOM 123 C PHE A 9 0.891 -1.801 -5.159 1.00 0.00 C ATOM 124 O PHE A 9 1.032 -0.581 -5.111 1.00 0.00 O ATOM 125 CB PHE A 9 1.444 -2.691 -7.364 1.00 0.00 C ATOM 126 CG PHE A 9 0.983 -2.791 -8.795 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.233 -3.895 -9.238 1.00 0.00 C ATOM 128 CD2 PHE A 9 1.307 -1.775 -9.714 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.202 -3.972 -10.567 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.876 -1.853 -11.041 1.00 0.00 C ATOM 131 CZ PHE A 9 0.112 -2.946 -11.470 1.00 0.00 C ATOM 0 H PHE A 9 -0.432 -1.063 -7.797 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.271 -3.339 -6.210 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.186 -1.897 -7.278 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.936 -3.620 -7.077 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.009 -4.690 -8.548 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.894 -0.928 -9.391 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.780 -4.823 -10.897 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.133 -1.069 -11.738 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.234 -2.998 -12.492 1.00 0.00 H new ATOM 141 N CYS A 10 1.297 -2.594 -4.147 1.00 0.00 N ATOM 142 CA CYS A 10 1.931 -1.993 -3.004 1.00 0.00 C ATOM 143 C CYS A 10 2.985 -2.930 -2.545 1.00 0.00 C ATOM 144 O CYS A 10 3.200 -3.991 -3.128 1.00 0.00 O ATOM 145 CB CYS A 10 0.967 -1.588 -1.854 1.00 0.00 C ATOM 146 SG CYS A 10 0.021 -2.959 -1.144 1.00 0.00 S ATOM 0 H CYS A 10 1.194 -3.608 -4.114 1.00 0.00 H new ATOM 0 HA CYS A 10 2.355 -1.038 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.547 -1.115 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.270 -0.839 -2.229 1.00 0.00 H new ATOM 295 N CYS A 20 -0.829 2.201 2.278 1.00 0.00 N ATOM 296 CA CYS A 20 -1.884 2.446 1.335 1.00 0.00 C ATOM 297 C CYS A 20 -2.772 3.515 1.869 1.00 0.00 C ATOM 298 O CYS A 20 -2.880 3.688 3.077 1.00 0.00 O ATOM 299 CB CYS A 20 -2.732 1.192 1.108 1.00 0.00 C ATOM 300 SG CYS A 20 -1.744 -0.041 0.232 1.00 0.00 S ATOM 0 HA CYS A 20 -1.430 2.742 0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.073 0.791 2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.622 1.440 0.530 1.00 0.00 H new ATOM 305 N CYS A 21 -3.455 4.255 0.965 1.00 0.00 N ATOM 306 CA CYS A 21 -4.278 5.379 1.357 1.00 0.00 C ATOM 307 C CYS A 21 -5.526 4.891 2.056 1.00 0.00 C ATOM 308 O CYS A 21 -6.046 5.558 2.947 1.00 0.00 O ATOM 309 CB CYS A 21 -4.704 6.290 0.175 1.00 0.00 C ATOM 310 SG CYS A 21 -3.339 6.835 -0.907 1.00 0.00 S ATOM 0 H CYS A 21 -3.440 4.078 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.657 5.978 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.437 5.756 -0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.204 7.171 0.577 1.00 0.00 H new ATOM 315 N SER A 22 -6.008 3.687 1.682 1.00 0.00 N ATOM 316 CA SER A 22 -7.148 3.038 2.274 1.00 0.00 C ATOM 317 C SER A 22 -6.712 2.167 3.431 1.00 0.00 C ATOM 318 O SER A 22 -7.542 1.554 4.099 1.00 0.00 O ATOM 319 CB SER A 22 -7.879 2.162 1.229 1.00 0.00 C ATOM 320 OG SER A 22 -6.958 1.490 0.359 1.00 0.00 O ATOM 0 H SER A 22 -5.585 3.139 0.933 1.00 0.00 H new ATOM 0 HA SER A 22 -7.828 3.811 2.634 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.498 1.426 1.741 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.549 2.785 0.637 1.00 0.00 H new ATOM 0 HG SER A 22 -6.760 0.599 0.717 1.00 0.00 H new ATOM 326 N GLY A 23 -5.391 2.099 3.695 1.00 0.00 N ATOM 327 CA GLY A 23 -4.851 1.448 4.859 1.00 0.00 C ATOM 328 C GLY A 23 -4.142 0.196 4.472 1.00 0.00 C ATOM 329 O GLY A 23 -2.917 0.114 4.572 1.00 0.00 O ATOM 0 H GLY A 23 -4.680 2.505 3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.163 2.119 5.372 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.653 1.217 5.560 1.00 0.00 H new ATOM 333 N ALA A 24 -4.904 -0.835 4.043 1.00 0.00 N ATOM 334 CA ALA A 24 -4.397 -2.189 4.019 1.00 0.00 C ATOM 335 C ALA A 24 -3.636 -2.416 2.747 1.00 0.00 C ATOM 336 O ALA A 24 -3.995 -1.874 1.705 1.00 0.00 O ATOM 337 CB ALA A 24 -5.509 -3.254 4.139 1.00 0.00 C ATOM 0 H ALA A 24 -5.865 -0.737 3.714 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.748 -2.299 4.888 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.064 -4.249 4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.043 -3.118 5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.206 -3.148 3.308 1.00 0.00 H new ATOM 343 N CYS A 25 -2.567 -3.233 2.814 1.00 0.00 N ATOM 344 CA CYS A 25 -1.702 -3.521 1.709 1.00 0.00 C ATOM 345 C CYS A 25 -1.621 -5.009 1.800 1.00 0.00 C ATOM 346 O CYS A 25 -1.432 -5.534 2.897 1.00 0.00 O ATOM 347 CB CYS A 25 -0.280 -2.897 1.887 1.00 0.00 C ATOM 348 SG CYS A 25 0.941 -3.359 0.617 1.00 0.00 S ATOM 0 H CYS A 25 -2.294 -3.712 3.672 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.063 -3.124 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.377 -1.811 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.107 -3.190 2.863 1.00 0.00 H new ATOM 353 N VAL A 26 -1.789 -5.711 0.662 1.00 0.00 N ATOM 354 CA VAL A 26 -1.385 -7.081 0.469 1.00 0.00 C ATOM 355 C VAL A 26 -0.585 -6.903 -0.794 1.00 0.00 C ATOM 356 O VAL A 26 0.258 -6.023 -0.830 1.00 0.00 O ATOM 357 CB VAL A 26 -2.538 -8.095 0.483 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.679 -7.770 -0.509 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.012 -9.547 0.386 1.00 0.00 C ATOM 0 H VAL A 26 -2.227 -5.308 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.811 -7.550 1.268 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.020 -8.002 1.456 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.453 -8.534 -0.436 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.106 -6.797 -0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.283 -7.750 -1.524 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.853 -10.240 0.398 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.454 -9.670 -0.542 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.358 -9.755 1.233 1.00 0.00 H new ATOM 369 N GLY A 27 -0.814 -7.616 -1.916 1.00 0.00 N ATOM 370 CA GLY A 27 0.008 -7.382 -3.102 1.00 0.00 C ATOM 371 C GLY A 27 -0.408 -6.115 -3.799 1.00 0.00 C ATOM 372 O GLY A 27 0.241 -5.613 -4.716 1.00 0.00 O ATOM 0 H GLY A 27 -1.535 -8.330 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.058 -7.317 -2.815 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.084 -8.226 -3.786 1.00 0.00 H new ATOM 376 N VAL A 28 -1.534 -5.565 -3.338 1.00 0.00 N ATOM 377 CA VAL A 28 -2.218 -4.459 -3.918 1.00 0.00 C ATOM 378 C VAL A 28 -2.784 -3.846 -2.684 1.00 0.00 C ATOM 379 O VAL A 28 -2.841 -4.520 -1.650 1.00 0.00 O ATOM 380 CB VAL A 28 -3.335 -4.819 -4.903 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.697 -5.237 -6.246 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.249 -5.935 -4.342 1.00 0.00 C ATOM 0 H VAL A 28 -2.001 -5.916 -2.502 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.567 -3.837 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.970 -3.947 -5.059 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.482 -5.496 -6.957 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.108 -4.410 -6.642 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.051 -6.100 -6.089 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.030 -6.165 -5.067 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.656 -6.830 -4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.706 -5.598 -3.412 1.00 0.00 H new ATOM 392 N CYS A 29 -3.188 -2.563 -2.764 1.00 0.00 N ATOM 393 CA CYS A 29 -3.810 -1.874 -1.666 1.00 0.00 C ATOM 394 C CYS A 29 -5.237 -2.293 -1.589 1.00 0.00 C ATOM 395 O CYS A 29 -5.912 -2.386 -2.614 1.00 0.00 O ATOM 396 CB CYS A 29 -3.829 -0.349 -1.832 1.00 0.00 C ATOM 397 SG CYS A 29 -2.179 0.361 -1.691 1.00 0.00 S ATOM 0 H CYS A 29 -3.082 -1.993 -3.603 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.228 -2.126 -0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.252 -0.095 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.480 0.091 -1.076 1.00 0.00 H new ATOM 402 N ALA A 30 -5.714 -2.555 -0.359 1.00 0.00 N ATOM 403 CA ALA A 30 -7.034 -3.058 -0.109 1.00 0.00 C ATOM 404 C ALA A 30 -7.642 -2.149 0.913 1.00 0.00 C ATOM 405 O ALA A 30 -7.145 -1.049 1.177 1.00 0.00 O ATOM 406 CB ALA A 30 -7.019 -4.502 0.437 1.00 0.00 C ATOM 0 H ALA A 30 -5.166 -2.413 0.490 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.600 -3.082 -1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.042 -4.836 0.610 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.540 -5.160 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.465 -4.531 1.375 1.00 0.00 H new ATOM 412 N ASP A 31 -8.753 -2.595 1.519 1.00 0.00 N ATOM 413 CA ASP A 31 -9.527 -1.822 2.426 1.00 0.00 C ATOM 414 C ASP A 31 -10.250 -2.928 3.122 1.00 0.00 C ATOM 415 O ASP A 31 -10.117 -4.085 2.714 1.00 0.00 O ATOM 416 CB ASP A 31 -10.519 -0.820 1.751 1.00 0.00 C ATOM 417 CG ASP A 31 -11.477 -1.476 0.744 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.015 -1.846 -0.368 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.683 -1.613 1.083 1.00 0.00 O ATOM 0 H ASP A 31 -9.125 -3.533 1.369 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.933 -1.156 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.105 -0.326 2.526 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.947 -0.045 1.241 1.00 0.00 H new