USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=6 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 104:sc= -0.382 USER MOD Set 1.2: A 5 SER OG : rot 88:sc= 1.09 USER MOD Single : A 1 SER N :NH3+ -103:sc= 0.0655 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -173:sc= 1.25 (180deg=1.19) USER MOD Single : A 9 GLN : amide:sc=-0.000355 K(o=-0.00036,f=-0.85) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.745 -8.227 2.753 1.00 0.00 N ATOM 2 CA SER A 1 -3.048 -6.983 1.998 1.00 0.00 C ATOM 3 C SER A 1 -2.303 -5.789 2.585 1.00 0.00 C ATOM 4 O SER A 1 -1.860 -5.824 3.733 1.00 0.00 O ATOM 5 CB SER A 1 -4.557 -6.740 2.044 1.00 0.00 C ATOM 6 OG SER A 1 -4.992 -6.479 3.368 1.00 0.00 O ATOM 0 H1 SER A 1 -2.070 -8.805 2.213 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.331 -7.981 3.675 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.622 -8.766 2.900 1.00 0.00 H new ATOM 0 HA SER A 1 -2.719 -7.100 0.966 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.813 -5.898 1.401 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.081 -7.611 1.651 1.00 0.00 H new ATOM 0 HG SER A 1 -5.960 -6.325 3.370 1.00 0.00 H new ATOM 14 N CYS A 2 -2.171 -4.730 1.791 1.00 0.00 N ATOM 15 CA CYS A 2 -1.479 -3.525 2.233 1.00 0.00 C ATOM 16 C CYS A 2 -2.472 -2.462 2.689 1.00 0.00 C ATOM 17 O CYS A 2 -3.531 -2.287 2.086 1.00 0.00 O ATOM 18 CB CYS A 2 -0.604 -2.971 1.107 1.00 0.00 C ATOM 19 SG CYS A 2 0.505 -4.203 0.351 1.00 0.00 S ATOM 0 H CYS A 2 -2.534 -4.683 0.839 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.846 -3.791 3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.248 -2.554 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.004 -2.150 1.499 1.00 0.00 H new ATOM 24 N THR A 3 -2.121 -1.752 3.757 1.00 0.00 N ATOM 25 CA THR A 3 -2.982 -0.703 4.293 1.00 0.00 C ATOM 26 C THR A 3 -3.113 0.448 3.303 1.00 0.00 C ATOM 27 O THR A 3 -2.298 0.593 2.392 1.00 0.00 O ATOM 28 CB THR A 3 -2.424 -0.188 5.621 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.195 0.487 5.421 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.185 -1.286 6.635 1.00 0.00 C ATOM 0 H THR A 3 -1.248 -1.884 4.268 1.00 0.00 H new ATOM 0 HA THR A 3 -3.971 -1.128 4.463 1.00 0.00 H new ATOM 0 HB THR A 3 -3.186 0.487 6.012 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.339 1.454 5.485 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.789 -0.853 7.554 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.125 -1.795 6.849 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.468 -2.002 6.233 1.00 0.00 H new ATOM 38 N LYS A 4 -4.145 1.265 3.484 1.00 0.00 N ATOM 39 CA LYS A 4 -4.382 2.402 2.604 1.00 0.00 C ATOM 40 C LYS A 4 -3.825 3.687 3.212 1.00 0.00 C ATOM 41 O LYS A 4 -4.441 4.750 3.120 1.00 0.00 O ATOM 42 CB LYS A 4 -5.880 2.554 2.328 1.00 0.00 C ATOM 43 CG LYS A 4 -6.354 1.779 1.108 1.00 0.00 C ATOM 44 CD LYS A 4 -6.356 0.281 1.365 1.00 0.00 C ATOM 45 CE LYS A 4 -5.913 -0.495 0.135 1.00 0.00 C ATOM 46 NZ LYS A 4 -4.430 -0.604 0.050 1.00 0.00 N ATOM 0 H LYS A 4 -4.830 1.161 4.232 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.865 2.218 1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.438 2.218 3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.111 3.610 2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.359 2.104 0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.707 2.003 0.260 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.692 0.053 2.199 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.357 -0.038 1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.349 -1.494 0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.293 -0.003 -0.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.165 -1.034 -0.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.008 0.344 0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.080 -1.198 0.829 1.00 0.00 H new ATOM 60 N SER A 5 -2.654 3.583 3.831 1.00 0.00 N ATOM 61 CA SER A 5 -2.011 4.735 4.450 1.00 0.00 C ATOM 62 C SER A 5 -1.099 5.447 3.455 1.00 0.00 C ATOM 63 O SER A 5 -0.785 4.912 2.393 1.00 0.00 O ATOM 64 CB SER A 5 -1.206 4.299 5.677 1.00 0.00 C ATOM 65 OG SER A 5 -0.142 3.439 5.309 1.00 0.00 O ATOM 0 H SER A 5 -2.131 2.712 3.917 1.00 0.00 H new ATOM 0 HA SER A 5 -2.790 5.430 4.764 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.809 5.177 6.186 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.861 3.790 6.384 1.00 0.00 H new ATOM 0 HG SER A 5 0.648 3.974 5.085 1.00 0.00 H new ATOM 71 N ILE A 6 -0.678 6.658 3.807 1.00 0.00 N ATOM 72 CA ILE A 6 0.197 7.445 2.946 1.00 0.00 C ATOM 73 C ILE A 6 1.539 7.727 3.633 1.00 0.00 C ATOM 74 O ILE A 6 1.618 8.608 4.488 1.00 0.00 O ATOM 75 CB ILE A 6 -0.456 8.787 2.560 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.895 8.567 2.088 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.360 9.479 1.478 1.00 0.00 C ATOM 78 CD1 ILE A 6 -1.998 7.733 0.830 1.00 0.00 C ATOM 0 H ILE A 6 -0.929 7.116 4.683 1.00 0.00 H new ATOM 0 HA ILE A 6 0.367 6.856 2.045 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.478 9.428 3.441 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.459 8.081 2.884 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.363 9.536 1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.113 10.425 1.215 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.368 9.667 1.847 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.410 8.841 0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.046 7.618 0.554 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.462 8.228 0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.560 6.751 1.008 1.00 0.00 H new ATOM 90 N PRO A 7 2.623 6.991 3.282 1.00 0.00 N ATOM 91 CA PRO A 7 2.607 5.921 2.270 1.00 0.00 C ATOM 92 C PRO A 7 1.925 4.649 2.773 1.00 0.00 C ATOM 93 O PRO A 7 1.698 4.496 3.974 1.00 0.00 O ATOM 94 CB PRO A 7 4.090 5.662 2.012 1.00 0.00 C ATOM 95 CG PRO A 7 4.756 6.017 3.295 1.00 0.00 C ATOM 96 CD PRO A 7 3.967 7.163 3.867 1.00 0.00 C ATOM 0 HA PRO A 7 2.045 6.210 1.382 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.271 4.621 1.745 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.463 6.272 1.189 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.763 5.168 3.979 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.795 6.302 3.130 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.937 7.124 4.956 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.402 8.124 3.594 1.00 0.00 H new ATOM 104 N PRO A 8 1.587 3.710 1.864 1.00 0.00 N ATOM 105 CA PRO A 8 0.932 2.454 2.241 1.00 0.00 C ATOM 106 C PRO A 8 1.893 1.483 2.918 1.00 0.00 C ATOM 107 O PRO A 8 3.099 1.515 2.671 1.00 0.00 O ATOM 108 CB PRO A 8 0.457 1.890 0.902 1.00 0.00 C ATOM 109 CG PRO A 8 1.424 2.428 -0.093 1.00 0.00 C ATOM 110 CD PRO A 8 1.816 3.793 0.405 1.00 0.00 C ATOM 0 HA PRO A 8 0.130 2.610 2.962 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.458 0.800 0.908 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.561 2.206 0.677 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.296 1.779 -0.180 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.972 2.489 -1.083 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.857 4.020 0.175 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.210 4.576 -0.052 1.00 0.00 H new ATOM 118 N GLN A 9 1.352 0.621 3.771 1.00 0.00 N ATOM 119 CA GLN A 9 2.164 -0.360 4.485 1.00 0.00 C ATOM 120 C GLN A 9 1.814 -1.778 4.048 1.00 0.00 C ATOM 121 O GLN A 9 0.673 -2.218 4.191 1.00 0.00 O ATOM 122 CB GLN A 9 1.965 -0.217 5.994 1.00 0.00 C ATOM 123 CG GLN A 9 2.874 0.821 6.633 1.00 0.00 C ATOM 124 CD GLN A 9 4.208 0.241 7.063 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.599 -0.841 6.623 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.914 0.960 7.927 1.00 0.00 N ATOM 0 H GLN A 9 0.356 0.581 3.986 1.00 0.00 H new ATOM 0 HA GLN A 9 3.210 -0.172 4.244 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.927 0.051 6.191 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.141 -1.183 6.468 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.046 1.633 5.926 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.373 1.253 7.499 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.551 1.851 8.265 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.819 0.621 8.253 1.00 0.00 H new ATOM 135 N CYS A 10 2.803 -2.489 3.516 1.00 0.00 N ATOM 136 CA CYS A 10 2.597 -3.859 3.062 1.00 0.00 C ATOM 137 C CYS A 10 3.188 -4.853 4.055 1.00 0.00 C ATOM 138 O CYS A 10 4.282 -4.647 4.581 1.00 0.00 O ATOM 139 CB CYS A 10 3.227 -4.066 1.683 1.00 0.00 C ATOM 140 SG CYS A 10 2.310 -3.276 0.321 1.00 0.00 S ATOM 0 H CYS A 10 3.753 -2.140 3.389 1.00 0.00 H new ATOM 0 HA CYS A 10 1.523 -4.033 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.244 -3.674 1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.300 -5.135 1.485 1.00 0.00 H new ATOM 145 N TYR A 11 2.456 -5.931 4.308 1.00 0.00 N ATOM 146 CA TYR A 11 2.904 -6.959 5.239 1.00 0.00 C ATOM 147 C TYR A 11 3.532 -8.133 4.495 1.00 0.00 C ATOM 148 O TYR A 11 3.275 -8.267 3.280 1.00 0.00 O ATOM 149 CB TYR A 11 1.733 -7.446 6.095 1.00 0.00 C ATOM 150 CG TYR A 11 1.463 -6.580 7.307 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.527 -5.194 7.226 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.142 -7.152 8.532 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.280 -4.402 8.331 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.893 -6.366 9.641 1.00 0.00 C ATOM 155 CZ TYR A 11 0.964 -4.993 9.537 1.00 0.00 C ATOM 156 OH TYR A 11 0.716 -4.209 10.640 1.00 0.00 O ATOM 157 OXT TYR A 11 4.275 -8.907 5.134 1.00 0.00 O ATOM 0 H TYR A 11 1.548 -6.116 3.881 1.00 0.00 H new ATOM 0 HA TYR A 11 3.661 -6.520 5.889 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.835 -7.483 5.479 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.935 -8.465 6.425 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.774 -4.728 6.283 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.086 -8.227 8.619 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.334 -3.326 8.251 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.644 -6.826 10.586 1.00 0.00 H new ATOM 0 HH TYR A 11 0.508 -4.781 11.408 1.00 0.00 H new TER 167 TYR A 11