USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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+ 176:sc= 0 (180deg=-0.019) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 109:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 1.152 8.041 0.054 1.00 0.00 N ATOM 28 CA CYS A 3 0.385 6.851 0.275 1.00 0.00 C ATOM 29 C CYS A 3 0.242 6.261 -1.089 1.00 0.00 C ATOM 30 O CYS A 3 0.460 6.944 -2.092 1.00 0.00 O ATOM 31 CB CYS A 3 -0.967 7.017 1.036 1.00 0.00 C ATOM 32 SG CYS A 3 -2.240 8.080 0.270 1.00 0.00 S ATOM 0 HA CYS A 3 0.901 6.196 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.397 6.026 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.749 7.414 2.027 1.00 0.00 H new ATOM 37 N ILE A 4 -0.047 4.948 -1.122 1.00 0.00 N ATOM 38 CA ILE A 4 -0.114 4.136 -2.301 1.00 0.00 C ATOM 39 C ILE A 4 -1.589 4.026 -2.599 1.00 0.00 C ATOM 40 O ILE A 4 -2.411 3.934 -1.685 1.00 0.00 O ATOM 41 CB ILE A 4 0.527 2.765 -2.093 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.928 2.874 -1.438 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.588 2.007 -3.436 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.479 1.512 -1.001 1.00 0.00 C ATOM 0 H ILE A 4 -0.247 4.419 -0.273 1.00 0.00 H new ATOM 0 HA ILE A 4 0.442 4.575 -3.129 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.095 2.199 -1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.621 3.333 -2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.871 3.534 -0.572 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.046 1.030 -3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.421 1.877 -3.827 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.182 2.578 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.462 1.645 -0.549 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.803 1.062 -0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.565 0.859 -1.869 1.00 0.00 H new ATOM 56 N LYS A 5 -1.940 4.071 -3.902 1.00 0.00 N ATOM 57 CA LYS A 5 -3.277 4.252 -4.422 1.00 0.00 C ATOM 58 C LYS A 5 -4.144 3.060 -4.086 1.00 0.00 C ATOM 59 O LYS A 5 -3.630 1.943 -4.137 1.00 0.00 O ATOM 60 CB LYS A 5 -3.211 4.376 -5.969 1.00 0.00 C ATOM 61 CG LYS A 5 -4.542 4.656 -6.693 1.00 0.00 C ATOM 62 CD LYS A 5 -4.411 4.714 -8.227 1.00 0.00 C ATOM 63 CE LYS A 5 -3.988 3.387 -8.885 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.998 2.315 -8.668 1.00 0.00 N ATOM 0 H LYS A 5 -1.248 3.975 -4.645 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.702 5.151 -3.976 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.512 5.175 -6.218 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.793 3.452 -6.368 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.260 3.880 -6.427 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.948 5.602 -6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.367 5.025 -8.649 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.683 5.482 -8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.846 3.541 -9.955 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.028 3.069 -8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.710 1.458 -9.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.066 2.103 -7.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.924 2.634 -9.018 1.00 0.00 H new ATOM 93 N TYR A 7 -6.145 -0.100 -4.689 1.00 0.00 N ATOM 94 CA TYR A 7 -6.018 -1.062 -5.756 1.00 0.00 C ATOM 95 C TYR A 7 -4.956 -0.689 -6.747 1.00 0.00 C ATOM 96 O TYR A 7 -5.057 -0.997 -7.931 1.00 0.00 O ATOM 97 CB TYR A 7 -7.345 -1.424 -6.465 1.00 0.00 C ATOM 98 CG TYR A 7 -8.259 -2.070 -5.460 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.030 -3.399 -5.059 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.311 -1.352 -4.869 1.00 0.00 C ATOM 101 CE1 TYR A 7 -8.834 -3.997 -4.082 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.122 -1.949 -3.897 1.00 0.00 C ATOM 103 CZ TYR A 7 -9.887 -3.272 -3.503 1.00 0.00 C ATOM 104 OH TYR A 7 -10.710 -3.858 -2.519 1.00 0.00 O ATOM 0 HA TYR A 7 -5.701 -1.973 -5.249 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.809 -0.530 -6.880 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.157 -2.102 -7.298 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.226 -3.963 -5.509 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.496 -0.331 -5.167 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.644 -5.015 -3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.930 -1.389 -3.450 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.386 -3.210 -2.230 1.00 0.00 H new ATOM 114 N GLY A 8 -3.872 -0.051 -6.265 1.00 0.00 N ATOM 115 CA GLY A 8 -2.629 0.017 -6.978 1.00 0.00 C ATOM 116 C GLY A 8 -1.807 -1.014 -6.290 1.00 0.00 C ATOM 117 O GLY A 8 -2.174 -1.476 -5.209 1.00 0.00 O ATOM 0 H GLY A 8 -3.857 0.427 -5.364 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.756 -0.206 -8.037 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.177 1.007 -6.912 1.00 0.00 H new ATOM 121 N PHE A 9 -0.671 -1.409 -6.905 1.00 0.00 N ATOM 122 CA PHE A 9 0.194 -2.436 -6.370 1.00 0.00 C ATOM 123 C PHE A 9 0.903 -1.885 -5.167 1.00 0.00 C ATOM 124 O PHE A 9 1.141 -0.680 -5.086 1.00 0.00 O ATOM 125 CB PHE A 9 1.308 -2.914 -7.342 1.00 0.00 C ATOM 126 CG PHE A 9 0.745 -3.318 -8.682 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.232 -4.325 -8.782 1.00 0.00 C ATOM 128 CD2 PHE A 9 1.216 -2.712 -9.863 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.742 -4.704 -10.030 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.718 -3.099 -11.112 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.260 -4.097 -11.197 1.00 0.00 C ATOM 0 H PHE A 9 -0.344 -1.013 -7.786 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.457 -3.284 -6.156 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.038 -2.116 -7.480 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.838 -3.758 -6.901 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.592 -4.811 -7.887 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.969 -1.941 -9.804 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.507 -5.464 -10.093 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.088 -2.628 -12.011 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.642 -4.399 -12.161 1.00 0.00 H new ATOM 141 N CYS A 10 1.279 -2.755 -4.217 1.00 0.00 N ATOM 142 CA CYS A 10 2.146 -2.381 -3.141 1.00 0.00 C ATOM 143 C CYS A 10 2.774 -3.712 -2.885 1.00 0.00 C ATOM 144 O CYS A 10 2.526 -4.641 -3.656 1.00 0.00 O ATOM 145 CB CYS A 10 1.454 -1.750 -1.898 1.00 0.00 C ATOM 146 SG CYS A 10 0.224 -2.805 -1.089 1.00 0.00 S ATOM 0 H CYS A 10 0.980 -3.730 -4.192 1.00 0.00 H new ATOM 0 HA CYS A 10 2.832 -1.568 -3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.220 -1.486 -1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.971 -0.822 -2.202 1.00 0.00 H new ATOM 295 N CYS A 20 -0.938 2.345 2.323 1.00 0.00 N ATOM 296 CA CYS A 20 -1.951 2.438 1.308 1.00 0.00 C ATOM 297 C CYS A 20 -2.923 3.440 1.809 1.00 0.00 C ATOM 298 O CYS A 20 -3.116 3.554 3.016 1.00 0.00 O ATOM 299 CB CYS A 20 -2.693 1.119 1.089 1.00 0.00 C ATOM 300 SG CYS A 20 -1.641 -0.032 0.176 1.00 0.00 S ATOM 0 HA CYS A 20 -1.491 2.704 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.974 0.686 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.616 1.298 0.538 1.00 0.00 H new ATOM 305 N CYS A 21 -3.574 4.194 0.895 1.00 0.00 N ATOM 306 CA CYS A 21 -4.420 5.303 1.293 1.00 0.00 C ATOM 307 C CYS A 21 -5.706 4.798 1.909 1.00 0.00 C ATOM 308 O CYS A 21 -6.409 5.541 2.590 1.00 0.00 O ATOM 309 CB CYS A 21 -4.786 6.268 0.134 1.00 0.00 C ATOM 310 SG CYS A 21 -3.373 6.836 -0.883 1.00 0.00 S ATOM 0 H CYS A 21 -3.520 4.043 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.828 5.864 2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.505 5.772 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.285 7.141 0.554 1.00 0.00 H new ATOM 315 N SER A 22 -6.032 3.503 1.683 1.00 0.00 N ATOM 316 CA SER A 22 -7.165 2.815 2.237 1.00 0.00 C ATOM 317 C SER A 22 -6.804 2.208 3.568 1.00 0.00 C ATOM 318 O SER A 22 -7.684 1.830 4.340 1.00 0.00 O ATOM 319 CB SER A 22 -7.551 1.648 1.299 1.00 0.00 C ATOM 320 OG SER A 22 -6.384 0.947 0.865 1.00 0.00 O ATOM 0 H SER A 22 -5.470 2.904 1.078 1.00 0.00 H new ATOM 0 HA SER A 22 -7.982 3.527 2.351 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.222 0.963 1.818 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.094 2.032 0.435 1.00 0.00 H new ATOM 0 HG SER A 22 -6.352 0.067 1.296 1.00 0.00 H new ATOM 326 N GLY A 23 -5.494 2.074 3.854 1.00 0.00 N ATOM 327 CA GLY A 23 -5.004 1.425 5.038 1.00 0.00 C ATOM 328 C GLY A 23 -4.215 0.225 4.628 1.00 0.00 C ATOM 329 O GLY A 23 -2.986 0.255 4.638 1.00 0.00 O ATOM 0 H GLY A 23 -4.754 2.426 3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.381 2.109 5.615 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.834 1.131 5.680 1.00 0.00 H new ATOM 333 N ALA A 24 -4.899 -0.887 4.271 1.00 0.00 N ATOM 334 CA ALA A 24 -4.242 -2.171 4.148 1.00 0.00 C ATOM 335 C ALA A 24 -3.534 -2.301 2.829 1.00 0.00 C ATOM 336 O ALA A 24 -3.947 -1.729 1.819 1.00 0.00 O ATOM 337 CB ALA A 24 -5.186 -3.381 4.291 1.00 0.00 C ATOM 0 H ALA A 24 -5.899 -0.902 4.068 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.536 -2.189 4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.614 -4.303 4.186 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.661 -3.358 5.272 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.952 -3.339 3.516 1.00 0.00 H new ATOM 343 N CYS A 25 -2.445 -3.091 2.834 1.00 0.00 N ATOM 344 CA CYS A 25 -1.587 -3.334 1.723 1.00 0.00 C ATOM 345 C CYS A 25 -1.546 -4.815 1.818 1.00 0.00 C ATOM 346 O CYS A 25 -1.464 -5.344 2.928 1.00 0.00 O ATOM 347 CB CYS A 25 -0.157 -2.746 1.932 1.00 0.00 C ATOM 348 SG CYS A 25 1.078 -3.260 0.692 1.00 0.00 S ATOM 0 H CYS A 25 -2.148 -3.591 3.672 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.917 -2.900 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.224 -1.658 1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.199 -3.039 2.920 1.00 0.00 H new ATOM 353 N VAL A 26 -1.647 -5.505 0.673 1.00 0.00 N ATOM 354 CA VAL A 26 -1.332 -6.894 0.496 1.00 0.00 C ATOM 355 C VAL A 26 -0.559 -6.772 -0.798 1.00 0.00 C ATOM 356 O VAL A 26 0.282 -5.894 -0.899 1.00 0.00 O ATOM 357 CB VAL A 26 -2.568 -7.803 0.571 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.726 -7.360 -0.357 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.193 -9.298 0.449 1.00 0.00 C ATOM 0 H VAL A 26 -1.970 -5.068 -0.190 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.755 -7.408 1.265 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.981 -7.680 1.572 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.563 -8.050 -0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.047 -6.355 -0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.384 -7.363 -1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.096 -9.906 0.507 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.699 -9.472 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.519 -9.571 1.261 1.00 0.00 H new ATOM 369 N GLY A 27 -0.803 -7.535 -1.884 1.00 0.00 N ATOM 370 CA GLY A 27 -0.034 -7.352 -3.114 1.00 0.00 C ATOM 371 C GLY A 27 -0.528 -6.149 -3.878 1.00 0.00 C ATOM 372 O GLY A 27 0.021 -5.728 -4.895 1.00 0.00 O ATOM 0 H GLY A 27 -1.513 -8.266 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.022 -7.228 -2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.116 -8.243 -3.736 1.00 0.00 H new ATOM 376 N VAL A 28 -1.608 -5.560 -3.361 1.00 0.00 N ATOM 377 CA VAL A 28 -2.308 -4.449 -3.913 1.00 0.00 C ATOM 378 C VAL A 28 -2.719 -3.781 -2.655 1.00 0.00 C ATOM 379 O VAL A 28 -2.670 -4.410 -1.596 1.00 0.00 O ATOM 380 CB VAL A 28 -3.550 -4.783 -4.743 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.090 -5.263 -6.133 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.459 -5.820 -4.036 1.00 0.00 C ATOM 0 H VAL A 28 -2.026 -5.884 -2.489 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.698 -3.890 -4.622 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.164 -3.889 -4.856 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.962 -5.506 -6.741 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.517 -4.473 -6.620 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.465 -6.149 -6.023 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.328 -6.027 -4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.901 -6.742 -3.873 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.788 -5.421 -3.077 1.00 0.00 H new ATOM 392 N CYS A 29 -3.138 -2.511 -2.744 1.00 0.00 N ATOM 393 CA CYS A 29 -3.763 -1.815 -1.650 1.00 0.00 C ATOM 394 C CYS A 29 -5.190 -2.253 -1.576 1.00 0.00 C ATOM 395 O CYS A 29 -5.843 -2.387 -2.611 1.00 0.00 O ATOM 396 CB CYS A 29 -3.765 -0.299 -1.870 1.00 0.00 C ATOM 397 SG CYS A 29 -2.101 0.384 -1.739 1.00 0.00 S ATOM 0 H CYS A 29 -3.045 -1.949 -3.590 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.207 -2.042 -0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.177 -0.073 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.415 0.176 -1.135 1.00 0.00 H new ATOM 402 N ALA A 30 -5.699 -2.497 -0.352 1.00 0.00 N ATOM 403 CA ALA A 30 -7.018 -3.036 -0.177 1.00 0.00 C ATOM 404 C ALA A 30 -7.445 -2.519 1.157 1.00 0.00 C ATOM 405 O ALA A 30 -6.982 -1.462 1.586 1.00 0.00 O ATOM 406 CB ALA A 30 -7.045 -4.579 -0.188 1.00 0.00 C ATOM 0 H ALA A 30 -5.197 -2.321 0.518 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.676 -2.739 -0.994 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.069 -4.926 -0.051 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.663 -4.943 -1.142 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.422 -4.960 0.621 1.00 0.00 H new ATOM 412 N ASP A 31 -8.313 -3.254 1.870 1.00 0.00 N ATOM 413 CA ASP A 31 -8.727 -2.904 3.189 1.00 0.00 C ATOM 414 C ASP A 31 -8.815 -4.276 3.749 1.00 0.00 C ATOM 415 O ASP A 31 -8.854 -5.237 2.977 1.00 0.00 O ATOM 416 CB ASP A 31 -10.072 -2.124 3.295 1.00 0.00 C ATOM 417 CG ASP A 31 -11.204 -2.723 2.447 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.709 -3.819 2.812 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.587 -2.081 1.432 1.00 0.00 O ATOM 0 H ASP A 31 -8.737 -4.113 1.520 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.063 -2.201 3.693 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.386 -2.100 4.339 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.908 -1.091 2.988 1.00 0.00 H new