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+ 172:sc=-0.00599 (180deg=-0.0748) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 89:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 1.097 8.100 -0.024 1.00 0.00 N ATOM 28 CA CYS A 3 0.436 6.852 0.261 1.00 0.00 C ATOM 29 C CYS A 3 0.207 6.242 -1.085 1.00 0.00 C ATOM 30 O CYS A 3 0.272 6.935 -2.102 1.00 0.00 O ATOM 31 CB CYS A 3 -0.880 6.966 1.085 1.00 0.00 C ATOM 32 SG CYS A 3 -2.155 8.097 0.425 1.00 0.00 S ATOM 0 HA CYS A 3 1.057 6.240 0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.317 5.971 1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.625 7.290 2.094 1.00 0.00 H new ATOM 37 N ILE A 4 -0.011 4.916 -1.110 1.00 0.00 N ATOM 38 CA ILE A 4 -0.153 4.160 -2.324 1.00 0.00 C ATOM 39 C ILE A 4 -1.644 4.061 -2.576 1.00 0.00 C ATOM 40 O ILE A 4 -2.441 4.030 -1.640 1.00 0.00 O ATOM 41 CB ILE A 4 0.539 2.801 -2.232 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.970 2.946 -1.639 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.559 2.130 -3.626 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.674 1.611 -1.385 1.00 0.00 C ATOM 0 H ILE A 4 -0.091 4.350 -0.265 1.00 0.00 H new ATOM 0 HA ILE A 4 0.339 4.648 -3.165 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.022 2.159 -1.553 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.577 3.542 -2.321 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.910 3.498 -0.701 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.053 1.161 -3.556 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.463 1.991 -3.978 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.101 2.764 -4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.666 1.795 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.091 1.021 -0.678 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.768 1.065 -2.324 1.00 0.00 H new ATOM 56 N LYS A 5 -2.037 4.057 -3.870 1.00 0.00 N ATOM 57 CA LYS A 5 -3.379 4.227 -4.372 1.00 0.00 C ATOM 58 C LYS A 5 -4.217 3.017 -4.039 1.00 0.00 C ATOM 59 O LYS A 5 -3.690 1.912 -4.145 1.00 0.00 O ATOM 60 CB LYS A 5 -3.342 4.349 -5.922 1.00 0.00 C ATOM 61 CG LYS A 5 -4.682 4.663 -6.614 1.00 0.00 C ATOM 62 CD LYS A 5 -4.607 4.676 -8.153 1.00 0.00 C ATOM 63 CE LYS A 5 -4.339 3.304 -8.800 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.404 2.319 -8.470 1.00 0.00 N ATOM 0 H LYS A 5 -1.364 3.925 -4.625 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.803 5.122 -3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.629 5.130 -6.187 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.957 3.414 -6.330 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.421 3.925 -6.303 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.038 5.634 -6.270 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.545 5.069 -8.545 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.820 5.366 -8.458 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.273 3.419 -9.882 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.375 2.924 -8.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.262 1.454 -9.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.361 2.088 -7.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.335 2.726 -8.693 1.00 0.00 H new ATOM 93 N TYR A 7 -6.172 -0.177 -4.690 1.00 0.00 N ATOM 94 CA TYR A 7 -6.064 -1.069 -5.821 1.00 0.00 C ATOM 95 C TYR A 7 -4.946 -0.698 -6.760 1.00 0.00 C ATOM 96 O TYR A 7 -4.970 -1.034 -7.941 1.00 0.00 O ATOM 97 CB TYR A 7 -7.393 -1.340 -6.571 1.00 0.00 C ATOM 98 CG TYR A 7 -8.304 -2.152 -5.683 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.040 -3.518 -5.480 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.410 -1.573 -5.037 1.00 0.00 C ATOM 101 CE1 TYR A 7 -8.868 -4.296 -4.663 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.241 -2.347 -4.217 1.00 0.00 C ATOM 103 CZ TYR A 7 -9.979 -3.713 -4.033 1.00 0.00 C ATOM 104 OH TYR A 7 -10.835 -4.496 -3.225 1.00 0.00 O ATOM 0 HA TYR A 7 -5.800 -2.026 -5.371 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.872 -0.398 -6.840 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.198 -1.876 -7.500 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.187 -3.973 -5.961 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.621 -0.523 -5.174 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.653 -5.344 -4.517 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.087 -1.890 -3.724 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.552 -3.932 -2.866 1.00 0.00 H new ATOM 114 N GLY A 8 -3.887 -0.052 -6.231 1.00 0.00 N ATOM 115 CA GLY A 8 -2.605 0.006 -6.883 1.00 0.00 C ATOM 116 C GLY A 8 -1.823 -1.090 -6.230 1.00 0.00 C ATOM 117 O GLY A 8 -2.242 -1.611 -5.197 1.00 0.00 O ATOM 0 H GLY A 8 -3.918 0.438 -5.337 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.695 -0.152 -7.958 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.128 0.976 -6.743 1.00 0.00 H new ATOM 121 N PHE A 9 -0.659 -1.473 -6.798 1.00 0.00 N ATOM 122 CA PHE A 9 0.192 -2.477 -6.198 1.00 0.00 C ATOM 123 C PHE A 9 1.011 -1.779 -5.160 1.00 0.00 C ATOM 124 O PHE A 9 1.401 -0.628 -5.347 1.00 0.00 O ATOM 125 CB PHE A 9 1.147 -3.195 -7.182 1.00 0.00 C ATOM 126 CG PHE A 9 0.364 -4.198 -7.983 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.024 -5.436 -7.406 1.00 0.00 C ATOM 128 CD2 PHE A 9 -0.057 -3.924 -9.295 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.715 -6.381 -8.126 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.801 -4.866 -10.016 1.00 0.00 C ATOM 131 CZ PHE A 9 -1.134 -6.094 -9.431 1.00 0.00 C ATOM 0 H PHE A 9 -0.302 -1.090 -7.674 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.454 -3.259 -5.799 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.619 -2.470 -7.845 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.947 -3.693 -6.634 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.337 -5.659 -6.397 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.195 -2.978 -9.752 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.962 -7.331 -7.676 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.118 -4.645 -11.024 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.713 -6.818 -9.985 1.00 0.00 H new ATOM 141 N CYS A 10 1.237 -2.451 -4.016 1.00 0.00 N ATOM 142 CA CYS A 10 1.811 -1.824 -2.860 1.00 0.00 C ATOM 143 C CYS A 10 3.210 -2.308 -2.660 1.00 0.00 C ATOM 144 O CYS A 10 3.772 -3.050 -3.464 1.00 0.00 O ATOM 145 CB CYS A 10 0.952 -1.973 -1.577 1.00 0.00 C ATOM 146 SG CYS A 10 0.585 -3.669 -1.059 1.00 0.00 S ATOM 0 H CYS A 10 1.020 -3.440 -3.889 1.00 0.00 H new ATOM 0 HA CYS A 10 1.833 -0.752 -3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.466 -1.468 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.009 -1.450 -1.733 1.00 0.00 H new ATOM 295 N CYS A 20 -0.856 2.158 2.136 1.00 0.00 N ATOM 296 CA CYS A 20 -1.863 2.457 1.169 1.00 0.00 C ATOM 297 C CYS A 20 -2.765 3.475 1.768 1.00 0.00 C ATOM 298 O CYS A 20 -2.876 3.566 2.989 1.00 0.00 O ATOM 299 CB CYS A 20 -2.691 1.220 0.824 1.00 0.00 C ATOM 300 SG CYS A 20 -1.628 -0.025 0.051 1.00 0.00 S ATOM 0 HA CYS A 20 -1.389 2.814 0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.149 0.813 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.503 1.490 0.149 1.00 0.00 H new ATOM 305 N CYS A 21 -3.454 4.264 0.921 1.00 0.00 N ATOM 306 CA CYS A 21 -4.251 5.377 1.384 1.00 0.00 C ATOM 307 C CYS A 21 -5.468 4.869 2.114 1.00 0.00 C ATOM 308 O CYS A 21 -5.930 5.483 3.069 1.00 0.00 O ATOM 309 CB CYS A 21 -4.697 6.331 0.248 1.00 0.00 C ATOM 310 SG CYS A 21 -3.324 6.952 -0.788 1.00 0.00 S ATOM 0 H CYS A 21 -3.463 4.136 -0.091 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.612 5.954 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.412 5.811 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.220 7.181 0.686 1.00 0.00 H new ATOM 315 N SER A 22 -5.992 3.697 1.700 1.00 0.00 N ATOM 316 CA SER A 22 -7.098 3.030 2.342 1.00 0.00 C ATOM 317 C SER A 22 -6.595 2.077 3.406 1.00 0.00 C ATOM 318 O SER A 22 -7.359 1.285 3.955 1.00 0.00 O ATOM 319 CB SER A 22 -7.951 2.272 1.296 1.00 0.00 C ATOM 320 OG SER A 22 -7.122 1.629 0.324 1.00 0.00 O ATOM 0 H SER A 22 -5.635 3.192 0.889 1.00 0.00 H new ATOM 0 HA SER A 22 -7.725 3.782 2.821 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.572 1.529 1.797 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.626 2.969 0.799 1.00 0.00 H new ATOM 0 HG SER A 22 -6.884 0.732 0.639 1.00 0.00 H new ATOM 326 N GLY A 23 -5.289 2.132 3.737 1.00 0.00 N ATOM 327 CA GLY A 23 -4.734 1.423 4.856 1.00 0.00 C ATOM 328 C GLY A 23 -4.038 0.191 4.392 1.00 0.00 C ATOM 329 O GLY A 23 -2.810 0.115 4.428 1.00 0.00 O ATOM 0 H GLY A 23 -4.603 2.680 3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.034 2.065 5.391 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.526 1.160 5.558 1.00 0.00 H new ATOM 333 N ALA A 24 -4.810 -0.834 3.973 1.00 0.00 N ATOM 334 CA ALA A 24 -4.280 -2.177 3.869 1.00 0.00 C ATOM 335 C ALA A 24 -3.547 -2.374 2.577 1.00 0.00 C ATOM 336 O ALA A 24 -3.851 -1.738 1.570 1.00 0.00 O ATOM 337 CB ALA A 24 -5.353 -3.276 3.966 1.00 0.00 C ATOM 0 H ALA A 24 -5.791 -0.742 3.708 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.607 -2.273 4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.880 -4.254 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.863 -3.203 4.926 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.076 -3.150 3.160 1.00 0.00 H new ATOM 343 N CYS A 25 -2.559 -3.291 2.597 1.00 0.00 N ATOM 344 CA CYS A 25 -1.658 -3.588 1.528 1.00 0.00 C ATOM 345 C CYS A 25 -1.672 -5.066 1.674 1.00 0.00 C ATOM 346 O CYS A 25 -1.605 -5.541 2.807 1.00 0.00 O ATOM 347 CB CYS A 25 -0.228 -3.032 1.818 1.00 0.00 C ATOM 348 SG CYS A 25 1.171 -3.736 0.874 1.00 0.00 S ATOM 0 H CYS A 25 -2.380 -3.864 3.422 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.919 -3.180 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.245 -1.957 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.022 -3.176 2.879 1.00 0.00 H new ATOM 353 N VAL A 26 -1.819 -5.818 0.566 1.00 0.00 N ATOM 354 CA VAL A 26 -1.755 -7.255 0.556 1.00 0.00 C ATOM 355 C VAL A 26 -1.421 -7.570 -0.885 1.00 0.00 C ATOM 356 O VAL A 26 -2.121 -8.266 -1.618 1.00 0.00 O ATOM 357 CB VAL A 26 -3.023 -7.922 1.108 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.302 -7.421 0.396 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.875 -9.461 1.141 1.00 0.00 C ATOM 0 H VAL A 26 -1.988 -5.415 -0.356 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.006 -7.666 1.232 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.146 -7.614 2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.173 -7.920 0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.398 -6.344 0.535 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.237 -7.645 -0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.788 -9.906 1.536 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.699 -9.831 0.131 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.034 -9.732 1.779 1.00 0.00 H new ATOM 369 N GLY A 27 -0.304 -6.983 -1.366 1.00 0.00 N ATOM 370 CA GLY A 27 0.130 -7.100 -2.739 1.00 0.00 C ATOM 371 C GLY A 27 -0.452 -5.928 -3.459 1.00 0.00 C ATOM 372 O GLY A 27 0.256 -5.029 -3.913 1.00 0.00 O ATOM 0 H GLY A 27 0.315 -6.412 -0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.218 -7.097 -2.805 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.214 -8.037 -3.178 1.00 0.00 H new ATOM 376 N VAL A 28 -1.796 -5.889 -3.526 1.00 0.00 N ATOM 377 CA VAL A 28 -2.534 -4.735 -3.958 1.00 0.00 C ATOM 378 C VAL A 28 -2.841 -3.977 -2.705 1.00 0.00 C ATOM 379 O VAL A 28 -2.808 -4.538 -1.610 1.00 0.00 O ATOM 380 CB VAL A 28 -3.830 -5.063 -4.692 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.465 -5.551 -6.107 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.667 -6.107 -3.917 1.00 0.00 C ATOM 0 H VAL A 28 -2.388 -6.680 -3.273 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.940 -4.173 -4.679 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.455 -4.173 -4.765 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.376 -5.793 -6.655 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.922 -4.766 -6.634 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.838 -6.440 -6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.584 -6.319 -4.467 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.090 -7.025 -3.805 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.917 -5.714 -2.932 1.00 0.00 H new ATOM 392 N CYS A 29 -3.149 -2.677 -2.842 1.00 0.00 N ATOM 393 CA CYS A 29 -3.699 -1.882 -1.779 1.00 0.00 C ATOM 394 C CYS A 29 -5.155 -2.183 -1.707 1.00 0.00 C ATOM 395 O CYS A 29 -5.808 -2.290 -2.743 1.00 0.00 O ATOM 396 CB CYS A 29 -3.628 -0.379 -2.073 1.00 0.00 C ATOM 397 SG CYS A 29 -1.968 0.289 -1.908 1.00 0.00 S ATOM 0 H CYS A 29 -3.014 -2.161 -3.711 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.137 -2.112 -0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.989 -0.194 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.296 0.151 -1.394 1.00 0.00 H new ATOM 402 N ALA A 30 -5.701 -2.296 -0.485 1.00 0.00 N ATOM 403 CA ALA A 30 -7.089 -2.615 -0.304 1.00 0.00 C ATOM 404 C ALA A 30 -7.488 -1.855 0.919 1.00 0.00 C ATOM 405 O ALA A 30 -6.935 -0.794 1.208 1.00 0.00 O ATOM 406 CB ALA A 30 -7.336 -4.128 -0.109 1.00 0.00 C ATOM 0 H ALA A 30 -5.182 -2.167 0.384 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.671 -2.348 -1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.403 -4.308 0.023 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.982 -4.670 -0.986 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.798 -4.474 0.773 1.00 0.00 H new ATOM 412 N ASP A 31 -8.450 -2.391 1.679 1.00 0.00 N ATOM 413 CA ASP A 31 -8.872 -1.896 2.947 1.00 0.00 C ATOM 414 C ASP A 31 -9.092 -3.226 3.583 1.00 0.00 C ATOM 415 O ASP A 31 -9.080 -4.236 2.872 1.00 0.00 O ATOM 416 CB ASP A 31 -10.160 -1.015 2.950 1.00 0.00 C ATOM 417 CG ASP A 31 -11.283 -1.571 2.064 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.894 -2.602 2.451 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.548 -0.960 0.994 1.00 0.00 O ATOM 0 H ASP A 31 -8.966 -3.222 1.391 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.177 -1.203 3.421 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.526 -0.924 3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.905 -0.011 2.612 1.00 0.00 H new