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 -125:sc= 0.649 USER MOD Set 1.2: A 5 SER OG : rot 79:sc= 0.371 USER MOD Single : A 1 SER N :NH3+ 146:sc= 0.2 (180deg=0.00574) USER MOD Single : A 1 SER OG : rot 180:sc= 0.081 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.764 -8.283 1.426 1.00 0.00 N ATOM 2 CA SER A 1 -2.495 -6.996 1.302 1.00 0.00 C ATOM 3 C SER A 1 -1.649 -5.830 1.803 1.00 0.00 C ATOM 4 O SER A 1 -0.575 -6.028 2.369 1.00 0.00 O ATOM 5 CB SER A 1 -3.792 -7.093 2.109 1.00 0.00 C ATOM 6 OG SER A 1 -4.440 -8.333 1.886 1.00 0.00 O ATOM 0 H1 SER A 1 -2.437 -9.045 1.646 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.281 -8.496 0.530 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.061 -8.211 2.189 1.00 0.00 H new ATOM 0 HA SER A 1 -2.718 -6.811 0.251 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.573 -6.980 3.171 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.458 -6.276 1.832 1.00 0.00 H new ATOM 0 HG SER A 1 -5.265 -8.371 2.414 1.00 0.00 H new ATOM 14 N CYS A 2 -2.143 -4.614 1.592 1.00 0.00 N ATOM 15 CA CYS A 2 -1.433 -3.416 2.023 1.00 0.00 C ATOM 16 C CYS A 2 -2.402 -2.386 2.592 1.00 0.00 C ATOM 17 O CYS A 2 -3.506 -2.207 2.078 1.00 0.00 O ATOM 18 CB CYS A 2 -0.657 -2.809 0.854 1.00 0.00 C ATOM 19 SG CYS A 2 0.428 -3.990 -0.012 1.00 0.00 S ATOM 0 H CYS A 2 -3.032 -4.433 1.125 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.731 -3.702 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.366 -2.392 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.053 -1.981 1.224 1.00 0.00 H new ATOM 24 N THR A 3 -1.983 -1.710 3.657 1.00 0.00 N ATOM 25 CA THR A 3 -2.814 -0.698 4.295 1.00 0.00 C ATOM 26 C THR A 3 -3.136 0.433 3.324 1.00 0.00 C ATOM 27 O THR A 3 -2.486 0.580 2.289 1.00 0.00 O ATOM 28 CB THR A 3 -2.113 -0.139 5.534 1.00 0.00 C ATOM 29 OG1 THR A 3 -0.901 0.502 5.177 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.786 -1.196 6.566 1.00 0.00 C ATOM 0 H THR A 3 -1.072 -1.846 4.096 1.00 0.00 H new ATOM 0 HA THR A 3 -3.749 -1.170 4.598 1.00 0.00 H new ATOM 0 HB THR A 3 -2.820 0.566 5.972 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.162 0.114 5.690 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.290 -0.731 7.418 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.706 -1.676 6.899 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.126 -1.943 6.125 1.00 0.00 H new ATOM 38 N LYS A 4 -4.144 1.230 3.664 1.00 0.00 N ATOM 39 CA LYS A 4 -4.553 2.347 2.822 1.00 0.00 C ATOM 40 C LYS A 4 -3.977 3.660 3.344 1.00 0.00 C ATOM 41 O LYS A 4 -4.614 4.708 3.254 1.00 0.00 O ATOM 42 CB LYS A 4 -6.079 2.435 2.759 1.00 0.00 C ATOM 43 CG LYS A 4 -6.708 1.420 1.817 1.00 0.00 C ATOM 44 CD LYS A 4 -7.132 0.162 2.558 1.00 0.00 C ATOM 45 CE LYS A 4 -8.397 0.393 3.369 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.262 -0.818 3.406 1.00 0.00 N ATOM 0 H LYS A 4 -4.692 1.122 4.517 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.165 2.174 1.818 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.485 2.290 3.760 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.364 3.438 2.442 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.574 1.865 1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.997 1.160 1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.299 -0.644 1.843 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.328 -0.160 3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.129 0.679 4.386 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.956 1.225 2.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.114 -0.619 3.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.539 -1.076 2.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.738 -1.606 3.838 1.00 0.00 H new ATOM 60 N SER A 5 -2.767 3.592 3.889 1.00 0.00 N ATOM 61 CA SER A 5 -2.103 4.775 4.425 1.00 0.00 C ATOM 62 C SER A 5 -1.196 5.413 3.379 1.00 0.00 C ATOM 63 O SER A 5 -0.914 4.815 2.339 1.00 0.00 O ATOM 64 CB SER A 5 -1.289 4.409 5.668 1.00 0.00 C ATOM 65 OG SER A 5 -0.056 3.808 5.311 1.00 0.00 O ATOM 0 H SER A 5 -2.226 2.731 3.971 1.00 0.00 H new ATOM 0 HA SER A 5 -2.871 5.497 4.701 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.103 5.304 6.261 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.863 3.726 6.294 1.00 0.00 H new ATOM 0 HG SER A 5 0.579 4.502 5.035 1.00 0.00 H new ATOM 71 N ILE A 6 -0.742 6.629 3.661 1.00 0.00 N ATOM 72 CA ILE A 6 0.134 7.352 2.746 1.00 0.00 C ATOM 73 C ILE A 6 1.411 7.814 3.460 1.00 0.00 C ATOM 74 O ILE A 6 1.368 8.763 4.242 1.00 0.00 O ATOM 75 CB ILE A 6 -0.578 8.584 2.146 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.930 8.186 1.552 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.295 9.241 1.085 1.00 0.00 C ATOM 78 CD1 ILE A 6 -3.003 9.237 1.735 1.00 0.00 C ATOM 0 H ILE A 6 -0.966 7.136 4.517 1.00 0.00 H new ATOM 0 HA ILE A 6 0.396 6.664 1.942 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.751 9.304 2.946 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.806 7.987 0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.261 7.256 2.014 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.223 10.107 0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.236 9.560 1.534 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.498 8.527 0.287 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.934 8.887 1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.156 9.420 2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.693 10.162 1.249 1.00 0.00 H new ATOM 90 N PRO A 7 2.574 7.157 3.217 1.00 0.00 N ATOM 91 CA PRO A 7 2.704 6.014 2.298 1.00 0.00 C ATOM 92 C PRO A 7 2.112 4.729 2.880 1.00 0.00 C ATOM 93 O PRO A 7 2.133 4.527 4.094 1.00 0.00 O ATOM 94 CB PRO A 7 4.215 5.874 2.124 1.00 0.00 C ATOM 95 CG PRO A 7 4.786 6.397 3.393 1.00 0.00 C ATOM 96 CD PRO A 7 3.866 7.503 3.840 1.00 0.00 C ATOM 0 HA PRO A 7 2.165 6.177 1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.501 4.835 1.959 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.570 6.443 1.265 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.846 5.612 4.146 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.799 6.770 3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.788 7.545 4.926 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.222 8.478 3.508 1.00 0.00 H new ATOM 104 N PRO A 8 1.574 3.834 2.022 1.00 0.00 N ATOM 105 CA PRO A 8 0.983 2.571 2.478 1.00 0.00 C ATOM 106 C PRO A 8 2.038 1.575 2.947 1.00 0.00 C ATOM 107 O PRO A 8 3.217 1.703 2.619 1.00 0.00 O ATOM 108 CB PRO A 8 0.269 2.045 1.232 1.00 0.00 C ATOM 109 CG PRO A 8 1.024 2.628 0.090 1.00 0.00 C ATOM 110 CD PRO A 8 1.499 3.978 0.553 1.00 0.00 C ATOM 0 HA PRO A 8 0.325 2.714 3.335 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.280 0.956 1.199 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.776 2.354 1.215 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.865 1.992 -0.187 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.389 2.719 -0.792 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.469 4.230 0.125 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.807 4.768 0.262 1.00 0.00 H new ATOM 118 N GLN A 9 1.604 0.583 3.718 1.00 0.00 N ATOM 119 CA GLN A 9 2.511 -0.437 4.232 1.00 0.00 C ATOM 120 C GLN A 9 1.927 -1.833 4.034 1.00 0.00 C ATOM 121 O GLN A 9 0.766 -2.084 4.357 1.00 0.00 O ATOM 122 CB GLN A 9 2.801 -0.185 5.717 1.00 0.00 C ATOM 123 CG GLN A 9 4.284 -0.113 6.042 1.00 0.00 C ATOM 124 CD GLN A 9 4.899 1.219 5.657 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.438 2.276 6.086 1.00 0.00 O ATOM 126 NE2 GLN A 9 5.947 1.172 4.842 1.00 0.00 N ATOM 0 H GLN A 9 0.631 0.464 4.000 1.00 0.00 H new ATOM 0 HA GLN A 9 3.446 -0.378 3.675 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.325 0.748 6.018 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.346 -0.980 6.308 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.427 -0.281 7.109 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.806 -0.915 5.520 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.296 0.272 4.511 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.403 2.035 4.547 1.00 0.00 H new ATOM 135 N CYS A 10 2.740 -2.739 3.500 1.00 0.00 N ATOM 136 CA CYS A 10 2.304 -4.108 3.259 1.00 0.00 C ATOM 137 C CYS A 10 2.866 -5.054 4.315 1.00 0.00 C ATOM 138 O CYS A 10 4.032 -4.951 4.698 1.00 0.00 O ATOM 139 CB CYS A 10 2.738 -4.569 1.867 1.00 0.00 C ATOM 140 SG CYS A 10 2.298 -3.414 0.529 1.00 0.00 S ATOM 0 H CYS A 10 3.704 -2.549 3.226 1.00 0.00 H new ATOM 0 HA CYS A 10 1.216 -4.129 3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.818 -4.716 1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.284 -5.538 1.659 1.00 0.00 H new ATOM 145 N TYR A 11 2.030 -5.974 4.782 1.00 0.00 N ATOM 146 CA TYR A 11 2.443 -6.940 5.793 1.00 0.00 C ATOM 147 C TYR A 11 2.791 -8.281 5.155 1.00 0.00 C ATOM 148 O TYR A 11 3.319 -9.157 5.872 1.00 0.00 O ATOM 149 CB TYR A 11 1.336 -7.127 6.833 1.00 0.00 C ATOM 150 CG TYR A 11 1.372 -6.104 7.946 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.574 -4.757 7.672 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.202 -6.486 9.271 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.607 -3.820 8.687 1.00 0.00 C ATOM 154 CE2 TYR A 11 1.234 -5.555 10.292 1.00 0.00 C ATOM 155 CZ TYR A 11 1.436 -4.223 9.995 1.00 0.00 C ATOM 156 OH TYR A 11 1.468 -3.293 11.009 1.00 0.00 O ATOM 157 OXT TYR A 11 2.532 -8.444 3.944 1.00 0.00 O ATOM 0 H TYR A 11 1.062 -6.071 4.477 1.00 0.00 H new ATOM 0 HA TYR A 11 3.334 -6.552 6.287 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.368 -7.075 6.334 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.419 -8.124 7.265 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.707 -4.437 6.649 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.042 -7.528 9.507 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.766 -2.777 8.457 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.102 -5.869 11.317 1.00 0.00 H new ATOM 0 HH TYR A 11 1.330 -3.742 11.869 1.00 0.00 H new TER 167 TYR A 11