USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot 127:sc= 2.25 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= -0.0159 USER MOD Single : A 1 SER N :NH3+ -118:sc= 0.0377 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0241 K(o=-0.024,f=-3.9!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.093 -8.119 0.706 1.00 0.00 N ATOM 2 CA SER A 1 -2.060 -7.052 1.079 1.00 0.00 C ATOM 3 C SER A 1 -1.339 -5.806 1.583 1.00 0.00 C ATOM 4 O SER A 1 -0.216 -5.885 2.082 1.00 0.00 O ATOM 5 CB SER A 1 -2.992 -7.597 2.162 1.00 0.00 C ATOM 6 OG SER A 1 -2.379 -7.544 3.438 1.00 0.00 O ATOM 0 H1 SER A 1 -1.187 -8.334 -0.307 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.125 -7.794 0.903 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.290 -8.976 1.261 1.00 0.00 H new ATOM 0 HA SER A 1 -2.634 -6.765 0.198 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.916 -7.019 2.175 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.263 -8.627 1.928 1.00 0.00 H new ATOM 0 HG SER A 1 -2.996 -7.897 4.112 1.00 0.00 H new ATOM 14 N CYS A 2 -1.992 -4.656 1.450 1.00 0.00 N ATOM 15 CA CYS A 2 -1.414 -3.393 1.892 1.00 0.00 C ATOM 16 C CYS A 2 -2.465 -2.520 2.570 1.00 0.00 C ATOM 17 O CYS A 2 -3.659 -2.648 2.301 1.00 0.00 O ATOM 18 CB CYS A 2 -0.801 -2.645 0.706 1.00 0.00 C ATOM 19 SG CYS A 2 0.472 -3.590 -0.192 1.00 0.00 S ATOM 0 H CYS A 2 -2.922 -4.573 1.039 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.631 -3.616 2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.596 -2.375 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.362 -1.714 1.065 1.00 0.00 H new ATOM 24 N THR A 3 -2.013 -1.632 3.450 1.00 0.00 N ATOM 25 CA THR A 3 -2.915 -0.737 4.165 1.00 0.00 C ATOM 26 C THR A 3 -3.337 0.431 3.280 1.00 0.00 C ATOM 27 O THR A 3 -2.865 0.570 2.151 1.00 0.00 O ATOM 28 CB THR A 3 -2.244 -0.212 5.435 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.084 0.536 5.118 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.837 -1.310 6.394 1.00 0.00 C ATOM 0 H THR A 3 -1.028 -1.513 3.685 1.00 0.00 H new ATOM 0 HA THR A 3 -3.806 -1.302 4.439 1.00 0.00 H new ATOM 0 HB THR A 3 -2.994 0.412 5.921 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.133 1.414 5.550 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.367 -0.869 7.273 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.719 -1.873 6.698 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.131 -1.979 5.902 1.00 0.00 H new ATOM 38 N LYS A 4 -4.228 1.268 3.799 1.00 0.00 N ATOM 39 CA LYS A 4 -4.715 2.425 3.055 1.00 0.00 C ATOM 40 C LYS A 4 -4.074 3.711 3.570 1.00 0.00 C ATOM 41 O LYS A 4 -4.741 4.736 3.717 1.00 0.00 O ATOM 42 CB LYS A 4 -6.239 2.519 3.159 1.00 0.00 C ATOM 43 CG LYS A 4 -6.763 2.357 4.577 1.00 0.00 C ATOM 44 CD LYS A 4 -7.243 0.938 4.835 1.00 0.00 C ATOM 45 CE LYS A 4 -6.934 0.493 6.256 1.00 0.00 C ATOM 46 NZ LYS A 4 -8.058 -0.281 6.851 1.00 0.00 N ATOM 0 H LYS A 4 -4.628 1.168 4.732 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.438 2.298 2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.563 3.484 2.769 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.686 1.753 2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.977 2.611 5.288 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.583 3.056 4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.317 0.879 4.660 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.767 0.258 4.128 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.031 -0.118 6.257 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.728 1.367 6.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.809 -0.566 7.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.913 0.310 6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.238 -1.129 6.276 1.00 0.00 H new ATOM 60 N SER A 5 -2.775 3.650 3.845 1.00 0.00 N ATOM 61 CA SER A 5 -2.043 4.808 4.344 1.00 0.00 C ATOM 62 C SER A 5 -1.149 5.399 3.259 1.00 0.00 C ATOM 63 O SER A 5 -0.919 4.777 2.222 1.00 0.00 O ATOM 64 CB SER A 5 -1.202 4.422 5.562 1.00 0.00 C ATOM 65 OG SER A 5 -0.795 3.066 5.492 1.00 0.00 O ATOM 0 H SER A 5 -2.208 2.810 3.731 1.00 0.00 H new ATOM 0 HA SER A 5 -2.770 5.564 4.639 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.324 5.066 5.621 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.779 4.585 6.472 1.00 0.00 H new ATOM 0 HG SER A 5 -0.258 2.844 6.281 1.00 0.00 H new ATOM 71 N ILE A 6 -0.647 6.605 3.505 1.00 0.00 N ATOM 72 CA ILE A 6 0.220 7.285 2.552 1.00 0.00 C ATOM 73 C ILE A 6 1.496 7.795 3.235 1.00 0.00 C ATOM 74 O ILE A 6 1.459 8.814 3.924 1.00 0.00 O ATOM 75 CB ILE A 6 -0.501 8.475 1.890 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.866 8.039 1.356 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.350 9.056 0.772 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.978 8.150 2.376 1.00 0.00 C ATOM 0 H ILE A 6 -0.827 7.132 4.359 1.00 0.00 H new ATOM 0 HA ILE A 6 0.485 6.556 1.786 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.656 9.250 2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.119 8.647 0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.800 7.006 1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.174 9.896 0.315 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.301 9.400 1.180 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.534 8.290 0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.917 7.824 1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.748 7.520 3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.071 9.186 2.701 1.00 0.00 H new ATOM 90 N PRO A 7 2.652 7.106 3.064 1.00 0.00 N ATOM 91 CA PRO A 7 2.773 5.881 2.255 1.00 0.00 C ATOM 92 C PRO A 7 2.148 4.665 2.943 1.00 0.00 C ATOM 93 O PRO A 7 2.196 4.551 4.168 1.00 0.00 O ATOM 94 CB PRO A 7 4.284 5.697 2.120 1.00 0.00 C ATOM 95 CG PRO A 7 4.846 6.329 3.344 1.00 0.00 C ATOM 96 CD PRO A 7 3.944 7.490 3.664 1.00 0.00 C ATOM 0 HA PRO A 7 2.251 5.968 1.302 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.552 4.642 2.059 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.663 6.175 1.217 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.876 5.619 4.171 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.869 6.665 3.175 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.856 7.644 4.739 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.322 8.420 3.239 1.00 0.00 H new ATOM 104 N PRO A 8 1.550 3.734 2.169 1.00 0.00 N ATOM 105 CA PRO A 8 0.923 2.535 2.734 1.00 0.00 C ATOM 106 C PRO A 8 1.949 1.543 3.269 1.00 0.00 C ATOM 107 O PRO A 8 3.143 1.659 2.993 1.00 0.00 O ATOM 108 CB PRO A 8 0.168 1.935 1.547 1.00 0.00 C ATOM 109 CG PRO A 8 0.917 2.404 0.349 1.00 0.00 C ATOM 110 CD PRO A 8 1.435 3.772 0.696 1.00 0.00 C ATOM 0 HA PRO A 8 0.285 2.772 3.586 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.147 0.846 1.600 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.868 2.273 1.524 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.736 1.725 0.110 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.269 2.442 -0.527 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.397 3.969 0.223 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.752 4.555 0.367 1.00 0.00 H new ATOM 118 N GLN A 9 1.476 0.566 4.036 1.00 0.00 N ATOM 119 CA GLN A 9 2.352 -0.450 4.610 1.00 0.00 C ATOM 120 C GLN A 9 1.900 -1.849 4.204 1.00 0.00 C ATOM 121 O GLN A 9 0.781 -2.263 4.512 1.00 0.00 O ATOM 122 CB GLN A 9 2.375 -0.330 6.136 1.00 0.00 C ATOM 123 CG GLN A 9 3.506 0.539 6.660 1.00 0.00 C ATOM 124 CD GLN A 9 3.056 1.949 6.984 1.00 0.00 C ATOM 125 OE1 GLN A 9 2.507 2.649 6.133 1.00 0.00 O ATOM 126 NE2 GLN A 9 3.287 2.375 8.220 1.00 0.00 N ATOM 0 H GLN A 9 0.490 0.456 4.275 1.00 0.00 H new ATOM 0 HA GLN A 9 3.359 -0.287 4.225 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.424 0.082 6.474 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.463 -1.326 6.569 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.926 0.081 7.555 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.303 0.578 5.918 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.745 1.761 8.894 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.006 3.316 8.496 1.00 0.00 H new ATOM 135 N CYS A 10 2.775 -2.572 3.515 1.00 0.00 N ATOM 136 CA CYS A 10 2.464 -3.926 3.071 1.00 0.00 C ATOM 137 C CYS A 10 3.178 -4.958 3.936 1.00 0.00 C ATOM 138 O CYS A 10 4.347 -4.791 4.283 1.00 0.00 O ATOM 139 CB CYS A 10 2.860 -4.110 1.605 1.00 0.00 C ATOM 140 SG CYS A 10 2.220 -2.818 0.492 1.00 0.00 S ATOM 0 H CYS A 10 3.704 -2.244 3.252 1.00 0.00 H new ATOM 0 HA CYS A 10 1.389 -4.076 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.947 -4.130 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.501 -5.080 1.262 1.00 0.00 H new ATOM 145 N TYR A 11 2.467 -6.026 4.279 1.00 0.00 N ATOM 146 CA TYR A 11 3.032 -7.088 5.104 1.00 0.00 C ATOM 147 C TYR A 11 3.470 -8.269 4.245 1.00 0.00 C ATOM 148 O TYR A 11 2.587 -8.942 3.670 1.00 0.00 O ATOM 149 CB TYR A 11 2.013 -7.549 6.147 1.00 0.00 C ATOM 150 CG TYR A 11 1.999 -6.699 7.398 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.957 -5.312 7.318 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.027 -7.283 8.658 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.945 -4.533 8.460 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.014 -6.510 9.804 1.00 0.00 C ATOM 155 CZ TYR A 11 1.973 -5.135 9.699 1.00 0.00 C ATOM 156 OH TYR A 11 1.960 -4.362 10.837 1.00 0.00 O ATOM 157 OXT TYR A 11 4.692 -8.511 4.152 1.00 0.00 O ATOM 0 H TYR A 11 1.498 -6.180 3.999 1.00 0.00 H new ATOM 0 HA TYR A 11 3.909 -6.690 5.615 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.019 -7.539 5.700 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.229 -8.581 6.422 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.933 -4.836 6.349 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.059 -8.359 8.744 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.914 -3.456 8.381 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.036 -6.980 10.776 1.00 0.00 H new ATOM 0 HH TYR A 11 1.982 -4.942 11.627 1.00 0.00 H new TER 167 TYR A 11