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 84:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 1.439 7.792 -0.053 1.00 0.00 N ATOM 28 CA CYS A 3 0.689 6.628 0.292 1.00 0.00 C ATOM 29 C CYS A 3 0.353 6.196 -1.094 1.00 0.00 C ATOM 30 O CYS A 3 0.466 7.011 -2.013 1.00 0.00 O ATOM 31 CB CYS A 3 -0.572 6.819 1.200 1.00 0.00 C ATOM 32 SG CYS A 3 -1.833 8.029 0.655 1.00 0.00 S ATOM 0 HA CYS A 3 1.233 5.931 0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.060 5.850 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.230 7.114 2.192 1.00 0.00 H new ATOM 37 N ILE A 4 -0.006 4.912 -1.275 1.00 0.00 N ATOM 38 CA ILE A 4 -0.269 4.343 -2.570 1.00 0.00 C ATOM 39 C ILE A 4 -1.761 4.119 -2.619 1.00 0.00 C ATOM 40 O ILE A 4 -2.431 4.040 -1.587 1.00 0.00 O ATOM 41 CB ILE A 4 0.589 3.111 -2.844 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.084 3.523 -2.735 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.274 2.501 -4.229 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.075 2.395 -3.036 1.00 0.00 C ATOM 0 H ILE A 4 -0.117 4.250 -0.507 1.00 0.00 H new ATOM 0 HA ILE A 4 0.019 5.007 -3.385 1.00 0.00 H new ATOM 0 HB ILE A 4 0.366 2.339 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.272 4.348 -3.422 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.273 3.897 -1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.902 1.625 -4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.775 2.207 -4.267 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.472 3.240 -5.006 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.094 2.770 -2.937 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.919 1.577 -2.333 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.918 2.035 -4.053 1.00 0.00 H new ATOM 56 N LYS A 5 -2.293 4.107 -3.857 1.00 0.00 N ATOM 57 CA LYS A 5 -3.653 4.365 -4.243 1.00 0.00 C ATOM 58 C LYS A 5 -4.402 3.058 -4.161 1.00 0.00 C ATOM 59 O LYS A 5 -3.810 2.028 -4.484 1.00 0.00 O ATOM 60 CB LYS A 5 -3.648 4.887 -5.712 1.00 0.00 C ATOM 61 CG LYS A 5 -4.950 5.498 -6.272 1.00 0.00 C ATOM 62 CD LYS A 5 -5.394 6.835 -5.644 1.00 0.00 C ATOM 63 CE LYS A 5 -4.394 7.984 -5.848 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.967 9.296 -5.442 1.00 0.00 N ATOM 0 H LYS A 5 -1.712 3.895 -4.668 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.125 5.106 -3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.864 5.640 -5.796 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.364 4.057 -6.359 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.826 5.647 -7.345 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.754 4.773 -6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.355 7.123 -6.070 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.550 6.688 -4.575 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.492 7.787 -5.269 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.098 8.026 -6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.262 10.045 -5.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.814 9.496 -6.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.226 9.265 -4.435 1.00 0.00 H new ATOM 93 N TYR A 7 -6.212 -0.302 -4.812 1.00 0.00 N ATOM 94 CA TYR A 7 -6.190 -1.187 -5.955 1.00 0.00 C ATOM 95 C TYR A 7 -4.934 -1.033 -6.775 1.00 0.00 C ATOM 96 O TYR A 7 -4.777 -1.713 -7.788 1.00 0.00 O ATOM 97 CB TYR A 7 -7.442 -1.183 -6.873 1.00 0.00 C ATOM 98 CG TYR A 7 -8.651 -1.636 -6.097 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.801 -2.991 -5.753 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.639 -0.721 -5.698 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.919 -3.425 -5.030 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.760 -1.151 -4.976 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.902 -2.507 -4.641 1.00 0.00 C ATOM 104 OH TYR A 7 -12.024 -2.962 -3.915 1.00 0.00 O ATOM 0 HA TYR A 7 -6.205 -2.169 -5.483 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.609 -0.182 -7.270 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.280 -1.841 -7.726 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.046 -3.704 -6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.534 0.324 -5.950 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.023 -4.469 -4.772 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.515 -0.439 -4.677 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.615 -2.205 -3.718 1.00 0.00 H new ATOM 114 N GLY A 8 -3.980 -0.178 -6.351 1.00 0.00 N ATOM 115 CA GLY A 8 -2.680 -0.093 -6.976 1.00 0.00 C ATOM 116 C GLY A 8 -1.781 -1.026 -6.225 1.00 0.00 C ATOM 117 O GLY A 8 -2.132 -1.460 -5.131 1.00 0.00 O ATOM 0 H GLY A 8 -4.106 0.463 -5.568 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.737 -0.373 -8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.298 0.927 -6.938 1.00 0.00 H new ATOM 121 N PHE A 9 -0.598 -1.366 -6.790 1.00 0.00 N ATOM 122 CA PHE A 9 0.320 -2.328 -6.214 1.00 0.00 C ATOM 123 C PHE A 9 1.041 -1.683 -5.071 1.00 0.00 C ATOM 124 O PHE A 9 1.353 -0.498 -5.142 1.00 0.00 O ATOM 125 CB PHE A 9 1.412 -2.816 -7.197 1.00 0.00 C ATOM 126 CG PHE A 9 0.780 -3.528 -8.356 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.433 -4.884 -8.245 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.536 -2.858 -9.568 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.145 -5.560 -9.328 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.054 -3.527 -10.647 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.389 -4.882 -10.531 1.00 0.00 C ATOM 0 H PHE A 9 -0.268 -0.965 -7.668 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.287 -3.184 -5.919 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.995 -1.968 -7.555 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.103 -3.484 -6.683 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.613 -5.410 -7.319 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.806 -1.817 -9.667 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.403 -6.605 -9.236 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.251 -2.999 -11.568 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.834 -5.403 -11.366 1.00 0.00 H new ATOM 141 N CYS A 10 1.345 -2.430 -3.992 1.00 0.00 N ATOM 142 CA CYS A 10 2.078 -1.862 -2.892 1.00 0.00 C ATOM 143 C CYS A 10 3.027 -2.941 -2.529 1.00 0.00 C ATOM 144 O CYS A 10 2.889 -4.065 -3.007 1.00 0.00 O ATOM 145 CB CYS A 10 1.220 -1.445 -1.663 1.00 0.00 C ATOM 146 SG CYS A 10 0.115 -2.755 -1.041 1.00 0.00 S ATOM 0 H CYS A 10 1.090 -3.411 -3.878 1.00 0.00 H new ATOM 0 HA CYS A 10 2.541 -0.921 -3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.886 -1.135 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.619 -0.576 -1.932 1.00 0.00 H new ATOM 295 N CYS A 20 -0.781 2.141 2.163 1.00 0.00 N ATOM 296 CA CYS A 20 -1.897 2.391 1.295 1.00 0.00 C ATOM 297 C CYS A 20 -2.740 3.468 1.872 1.00 0.00 C ATOM 298 O CYS A 20 -2.897 3.550 3.085 1.00 0.00 O ATOM 299 CB CYS A 20 -2.737 1.137 1.088 1.00 0.00 C ATOM 300 SG CYS A 20 -1.715 -0.075 0.228 1.00 0.00 S ATOM 0 HA CYS A 20 -1.510 2.699 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.075 0.741 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.629 1.367 0.505 1.00 0.00 H new ATOM 305 N CYS A 21 -3.352 4.304 1.009 1.00 0.00 N ATOM 306 CA CYS A 21 -4.145 5.429 1.451 1.00 0.00 C ATOM 307 C CYS A 21 -5.429 4.952 2.096 1.00 0.00 C ATOM 308 O CYS A 21 -5.974 5.614 2.973 1.00 0.00 O ATOM 309 CB CYS A 21 -4.492 6.419 0.311 1.00 0.00 C ATOM 310 SG CYS A 21 -3.048 7.021 -0.643 1.00 0.00 S ATOM 0 H CYS A 21 -3.300 4.205 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.529 5.963 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.187 5.934 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.012 7.277 0.738 1.00 0.00 H new ATOM 315 N SER A 22 -5.927 3.760 1.699 1.00 0.00 N ATOM 316 CA SER A 22 -7.068 3.117 2.310 1.00 0.00 C ATOM 317 C SER A 22 -6.643 2.205 3.438 1.00 0.00 C ATOM 318 O SER A 22 -7.474 1.513 4.025 1.00 0.00 O ATOM 319 CB SER A 22 -7.861 2.288 1.271 1.00 0.00 C ATOM 320 OG SER A 22 -6.975 1.595 0.389 1.00 0.00 O ATOM 0 H SER A 22 -5.526 3.224 0.929 1.00 0.00 H new ATOM 0 HA SER A 22 -7.704 3.908 2.706 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.503 1.572 1.784 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.513 2.946 0.696 1.00 0.00 H new ATOM 0 HG SER A 22 -6.692 0.753 0.804 1.00 0.00 H new ATOM 326 N GLY A 23 -5.339 2.178 3.786 1.00 0.00 N ATOM 327 CA GLY A 23 -4.881 1.468 4.951 1.00 0.00 C ATOM 328 C GLY A 23 -4.225 0.190 4.555 1.00 0.00 C ATOM 329 O GLY A 23 -3.002 0.084 4.623 1.00 0.00 O ATOM 0 H GLY A 23 -4.600 2.647 3.262 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.179 2.087 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.722 1.263 5.614 1.00 0.00 H new ATOM 333 N ALA A 24 -5.014 -0.836 4.154 1.00 0.00 N ATOM 334 CA ALA A 24 -4.508 -2.192 4.094 1.00 0.00 C ATOM 335 C ALA A 24 -3.763 -2.411 2.808 1.00 0.00 C ATOM 336 O ALA A 24 -4.034 -1.755 1.803 1.00 0.00 O ATOM 337 CB ALA A 24 -5.599 -3.274 4.229 1.00 0.00 C ATOM 0 H ALA A 24 -5.989 -0.733 3.874 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.845 -2.297 4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.141 -4.262 4.174 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.106 -3.162 5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.322 -3.164 3.421 1.00 0.00 H new ATOM 343 N CYS A 25 -2.797 -3.348 2.814 1.00 0.00 N ATOM 344 CA CYS A 25 -1.881 -3.571 1.740 1.00 0.00 C ATOM 345 C CYS A 25 -1.813 -5.060 1.825 1.00 0.00 C ATOM 346 O CYS A 25 -2.055 -5.612 2.902 1.00 0.00 O ATOM 347 CB CYS A 25 -0.491 -2.905 2.000 1.00 0.00 C ATOM 348 SG CYS A 25 0.837 -3.268 0.793 1.00 0.00 S ATOM 0 H CYS A 25 -2.649 -3.977 3.603 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.172 -3.159 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.633 -1.825 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.146 -3.213 2.987 1.00 0.00 H new ATOM 353 N VAL A 26 -1.538 -5.708 0.686 1.00 0.00 N ATOM 354 CA VAL A 26 -1.339 -7.112 0.459 1.00 0.00 C ATOM 355 C VAL A 26 -0.618 -6.872 -0.841 1.00 0.00 C ATOM 356 O VAL A 26 0.055 -5.856 -0.931 1.00 0.00 O ATOM 357 CB VAL A 26 -2.623 -7.959 0.442 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.695 -7.450 -0.550 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.312 -9.467 0.289 1.00 0.00 C ATOM 0 H VAL A 26 -1.443 -5.186 -0.185 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.825 -7.721 1.203 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.083 -7.831 1.422 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.570 -8.098 -0.504 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.983 -6.433 -0.284 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.289 -7.460 -1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.244 -10.032 0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.778 -9.635 -0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.694 -9.798 1.124 1.00 0.00 H new ATOM 369 N GLY A 27 -0.738 -7.660 -1.930 1.00 0.00 N ATOM 370 CA GLY A 27 0.019 -7.351 -3.140 1.00 0.00 C ATOM 371 C GLY A 27 -0.434 -6.071 -3.811 1.00 0.00 C ATOM 372 O GLY A 27 0.255 -5.482 -4.646 1.00 0.00 O ATOM 0 H GLY A 27 -1.333 -8.486 -1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.077 -7.269 -2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.078 -8.178 -3.844 1.00 0.00 H new ATOM 376 N VAL A 28 -1.621 -5.589 -3.412 1.00 0.00 N ATOM 377 CA VAL A 28 -2.233 -4.417 -3.944 1.00 0.00 C ATOM 378 C VAL A 28 -2.753 -3.783 -2.704 1.00 0.00 C ATOM 379 O VAL A 28 -2.826 -4.446 -1.666 1.00 0.00 O ATOM 380 CB VAL A 28 -3.365 -4.645 -4.947 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.749 -5.006 -6.316 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.356 -5.722 -4.448 1.00 0.00 C ATOM 0 H VAL A 28 -2.179 -6.037 -2.685 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.526 -3.834 -4.534 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.948 -3.730 -5.054 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.546 -5.171 -7.041 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.113 -4.189 -6.656 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.153 -5.913 -6.219 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.147 -5.858 -5.185 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.827 -6.664 -4.305 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.793 -5.404 -3.502 1.00 0.00 H new ATOM 392 N CYS A 29 -3.097 -2.486 -2.806 1.00 0.00 N ATOM 393 CA CYS A 29 -3.687 -1.710 -1.756 1.00 0.00 C ATOM 394 C CYS A 29 -5.136 -2.025 -1.706 1.00 0.00 C ATOM 395 O CYS A 29 -5.790 -2.098 -2.747 1.00 0.00 O ATOM 396 CB CYS A 29 -3.578 -0.197 -2.027 1.00 0.00 C ATOM 397 SG CYS A 29 -1.927 0.449 -1.709 1.00 0.00 S ATOM 0 H CYS A 29 -2.957 -1.951 -3.663 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.164 -1.951 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.848 0.003 -3.064 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.297 0.333 -1.402 1.00 0.00 H new ATOM 402 N ALA A 30 -5.669 -2.207 -0.486 1.00 0.00 N ATOM 403 CA ALA A 30 -7.024 -2.631 -0.314 1.00 0.00 C ATOM 404 C ALA A 30 -7.498 -1.911 0.905 1.00 0.00 C ATOM 405 O ALA A 30 -6.979 -0.852 1.263 1.00 0.00 O ATOM 406 CB ALA A 30 -7.124 -4.160 -0.127 1.00 0.00 C ATOM 0 H ALA A 30 -5.160 -2.060 0.385 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.630 -2.404 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.169 -4.443 0.001 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.717 -4.661 -1.005 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.557 -4.456 0.756 1.00 0.00 H new ATOM 412 N ASP A 31 -8.501 -2.476 1.576 1.00 0.00 N ATOM 413 CA ASP A 31 -9.061 -1.992 2.791 1.00 0.00 C ATOM 414 C ASP A 31 -9.383 -3.339 3.344 1.00 0.00 C ATOM 415 O ASP A 31 -9.481 -4.291 2.563 1.00 0.00 O ATOM 416 CB ASP A 31 -10.325 -1.093 2.631 1.00 0.00 C ATOM 417 CG ASP A 31 -11.327 -1.647 1.609 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.180 -1.334 0.398 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.244 -2.394 2.037 1.00 0.00 O ATOM 0 H ASP A 31 -8.954 -3.330 1.250 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.428 -1.325 3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.818 -0.993 3.598 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.017 -0.093 2.325 1.00 0.00 H new