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 120:sc= 0.97 USER MOD Set 1.2: A 5 SER OG : rot 90:sc= -0.691 USER MOD Single : A 1 SER N :NH3+ 149:sc= 0.415 (180deg=0.0219) USER MOD Single : A 1 SER OG : rot 180:sc= 0.164 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) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.032 -8.279 1.118 1.00 0.00 N ATOM 2 CA SER A 1 -2.009 -7.190 1.374 1.00 0.00 C ATOM 3 C SER A 1 -1.304 -5.904 1.795 1.00 0.00 C ATOM 4 O SER A 1 -0.187 -5.937 2.311 1.00 0.00 O ATOM 5 CB SER A 1 -2.971 -7.648 2.472 1.00 0.00 C ATOM 6 OG SER A 1 -3.094 -9.059 2.487 1.00 0.00 O ATOM 0 H1 SER A 1 -1.465 -9.196 1.349 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.756 -8.270 0.115 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.189 -8.135 1.710 1.00 0.00 H new ATOM 0 HA SER A 1 -2.558 -6.978 0.456 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.613 -7.301 3.441 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.950 -7.196 2.313 1.00 0.00 H new ATOM 0 HG SER A 1 -3.713 -9.326 3.199 1.00 0.00 H new ATOM 14 N CYS A 2 -1.964 -4.772 1.571 1.00 0.00 N ATOM 15 CA CYS A 2 -1.400 -3.476 1.928 1.00 0.00 C ATOM 16 C CYS A 2 -2.457 -2.578 2.564 1.00 0.00 C ATOM 17 O CYS A 2 -3.623 -2.598 2.170 1.00 0.00 O ATOM 18 CB CYS A 2 -0.813 -2.794 0.690 1.00 0.00 C ATOM 19 SG CYS A 2 0.483 -3.763 -0.148 1.00 0.00 S ATOM 0 H CYS A 2 -2.889 -4.726 1.144 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.605 -3.642 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.618 -2.595 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.399 -1.829 0.982 1.00 0.00 H new ATOM 24 N THR A 3 -2.040 -1.793 3.552 1.00 0.00 N ATOM 25 CA THR A 3 -2.949 -0.888 4.246 1.00 0.00 C ATOM 26 C THR A 3 -3.418 0.232 3.321 1.00 0.00 C ATOM 27 O THR A 3 -3.128 0.224 2.124 1.00 0.00 O ATOM 28 CB THR A 3 -2.266 -0.292 5.479 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.277 0.647 5.098 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.600 -1.332 6.354 1.00 0.00 C ATOM 0 H THR A 3 -1.078 -1.765 3.890 1.00 0.00 H new ATOM 0 HA THR A 3 -3.820 -1.462 4.562 1.00 0.00 H new ATOM 0 HB THR A 3 -3.063 0.184 6.051 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.501 1.526 5.468 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.135 -0.843 7.210 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.347 -2.045 6.704 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.838 -1.858 5.778 1.00 0.00 H new ATOM 38 N LYS A 4 -4.144 1.192 3.885 1.00 0.00 N ATOM 39 CA LYS A 4 -4.654 2.322 3.114 1.00 0.00 C ATOM 40 C LYS A 4 -4.094 3.640 3.648 1.00 0.00 C ATOM 41 O LYS A 4 -4.843 4.554 3.996 1.00 0.00 O ATOM 42 CB LYS A 4 -6.185 2.340 3.152 1.00 0.00 C ATOM 43 CG LYS A 4 -6.757 2.398 4.561 1.00 0.00 C ATOM 44 CD LYS A 4 -7.427 3.735 4.847 1.00 0.00 C ATOM 45 CE LYS A 4 -8.941 3.634 4.752 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.562 3.331 6.072 1.00 0.00 N ATOM 0 H LYS A 4 -4.393 1.211 4.874 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.329 2.207 2.080 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.544 3.200 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.563 1.449 2.651 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.481 1.594 4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.959 2.230 5.284 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.146 4.078 5.843 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.067 4.482 4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.344 4.571 4.368 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.209 2.855 4.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.595 3.270 5.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.197 2.424 6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.328 4.087 6.747 1.00 0.00 H new ATOM 60 N SER A 5 -2.770 3.728 3.710 1.00 0.00 N ATOM 61 CA SER A 5 -2.104 4.930 4.202 1.00 0.00 C ATOM 62 C SER A 5 -1.093 5.449 3.183 1.00 0.00 C ATOM 63 O SER A 5 -0.731 4.747 2.240 1.00 0.00 O ATOM 64 CB SER A 5 -1.404 4.641 5.532 1.00 0.00 C ATOM 65 OG SER A 5 -0.508 3.550 5.411 1.00 0.00 O ATOM 0 H SER A 5 -2.136 2.981 3.426 1.00 0.00 H new ATOM 0 HA SER A 5 -2.862 5.698 4.357 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.861 5.527 5.860 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.148 4.421 6.298 1.00 0.00 H new ATOM 0 HG SER A 5 0.376 3.881 5.148 1.00 0.00 H new ATOM 71 N ILE A 6 -0.644 6.686 3.381 1.00 0.00 N ATOM 72 CA ILE A 6 0.323 7.302 2.480 1.00 0.00 C ATOM 73 C ILE A 6 1.543 7.824 3.252 1.00 0.00 C ATOM 74 O ILE A 6 1.450 8.852 3.923 1.00 0.00 O ATOM 75 CB ILE A 6 -0.308 8.472 1.702 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.639 8.043 1.081 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.647 8.970 0.628 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.840 8.372 1.941 1.00 0.00 C ATOM 0 H ILE A 6 -0.935 7.280 4.157 1.00 0.00 H new ATOM 0 HA ILE A 6 0.640 6.530 1.778 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.500 9.289 2.398 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.752 8.529 0.112 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.616 6.969 0.898 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.187 9.797 0.087 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.572 9.311 1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.868 8.160 -0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.749 8.040 1.439 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.750 7.865 2.901 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.888 9.449 2.103 1.00 0.00 H new ATOM 90 N PRO A 7 2.709 7.137 3.182 1.00 0.00 N ATOM 91 CA PRO A 7 2.899 5.900 2.403 1.00 0.00 C ATOM 92 C PRO A 7 2.167 4.708 3.019 1.00 0.00 C ATOM 93 O PRO A 7 2.018 4.629 4.238 1.00 0.00 O ATOM 94 CB PRO A 7 4.411 5.679 2.448 1.00 0.00 C ATOM 95 CG PRO A 7 4.848 6.343 3.705 1.00 0.00 C ATOM 96 CD PRO A 7 3.949 7.534 3.877 1.00 0.00 C ATOM 0 HA PRO A 7 2.498 5.990 1.393 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.657 4.617 2.454 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.902 6.115 1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.764 5.665 4.554 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.893 6.648 3.643 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.767 7.750 4.930 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.385 8.432 3.438 1.00 0.00 H new ATOM 104 N PRO A 8 1.695 3.755 2.186 1.00 0.00 N ATOM 105 CA PRO A 8 0.980 2.574 2.674 1.00 0.00 C ATOM 106 C PRO A 8 1.921 1.513 3.233 1.00 0.00 C ATOM 107 O PRO A 8 3.107 1.484 2.903 1.00 0.00 O ATOM 108 CB PRO A 8 0.275 2.059 1.422 1.00 0.00 C ATOM 109 CG PRO A 8 1.173 2.452 0.300 1.00 0.00 C ATOM 110 CD PRO A 8 1.817 3.752 0.712 1.00 0.00 C ATOM 0 HA PRO A 8 0.306 2.811 3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.137 0.978 1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.714 2.503 1.313 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.926 1.685 0.117 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.610 2.573 -0.625 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.859 3.800 0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.310 4.608 0.267 1.00 0.00 H new ATOM 118 N GLN A 9 1.384 0.642 4.079 1.00 0.00 N ATOM 119 CA GLN A 9 2.174 -0.424 4.685 1.00 0.00 C ATOM 120 C GLN A 9 1.772 -1.783 4.123 1.00 0.00 C ATOM 121 O GLN A 9 0.626 -2.210 4.264 1.00 0.00 O ATOM 122 CB GLN A 9 1.998 -0.416 6.205 1.00 0.00 C ATOM 123 CG GLN A 9 2.834 0.642 6.906 1.00 0.00 C ATOM 124 CD GLN A 9 2.918 0.420 8.404 1.00 0.00 C ATOM 125 OE1 GLN A 9 1.954 0.650 9.134 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.078 -0.031 8.869 1.00 0.00 N ATOM 0 H GLN A 9 0.404 0.653 4.361 1.00 0.00 H new ATOM 0 HA GLN A 9 3.223 -0.247 4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.946 -0.252 6.440 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.263 -1.397 6.599 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.840 0.643 6.485 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.406 1.626 6.711 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.851 -0.208 8.227 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.196 -0.200 9.868 1.00 0.00 H new ATOM 135 N CYS A 10 2.722 -2.460 3.486 1.00 0.00 N ATOM 136 CA CYS A 10 2.466 -3.771 2.902 1.00 0.00 C ATOM 137 C CYS A 10 3.067 -4.876 3.765 1.00 0.00 C ATOM 138 O CYS A 10 3.934 -4.622 4.601 1.00 0.00 O ATOM 139 CB CYS A 10 3.039 -3.843 1.486 1.00 0.00 C ATOM 140 SG CYS A 10 2.195 -2.762 0.286 1.00 0.00 S ATOM 0 H CYS A 10 3.676 -2.122 3.361 1.00 0.00 H new ATOM 0 HA CYS A 10 1.387 -3.917 2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.095 -3.576 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.981 -4.873 1.134 1.00 0.00 H new ATOM 145 N TYR A 11 2.601 -6.103 3.554 1.00 0.00 N ATOM 146 CA TYR A 11 3.094 -7.247 4.311 1.00 0.00 C ATOM 147 C TYR A 11 3.093 -8.508 3.455 1.00 0.00 C ATOM 148 O TYR A 11 4.069 -9.283 3.542 1.00 0.00 O ATOM 149 CB TYR A 11 2.238 -7.464 5.560 1.00 0.00 C ATOM 150 CG TYR A 11 2.649 -6.604 6.734 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.216 -5.289 6.842 1.00 0.00 C ATOM 152 CD2 TYR A 11 3.471 -7.109 7.734 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.589 -4.500 7.914 1.00 0.00 C ATOM 154 CE2 TYR A 11 3.849 -6.326 8.809 1.00 0.00 C ATOM 155 CZ TYR A 11 3.407 -5.023 8.894 1.00 0.00 C ATOM 156 OH TYR A 11 3.780 -4.241 9.963 1.00 0.00 O ATOM 157 OXT TYR A 11 2.116 -8.712 2.704 1.00 0.00 O ATOM 0 H TYR A 11 1.883 -6.330 2.866 1.00 0.00 H new ATOM 0 HA TYR A 11 4.120 -7.036 4.613 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.196 -7.257 5.316 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.295 -8.513 5.851 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.577 -4.876 6.076 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.820 -8.129 7.671 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.242 -3.480 7.984 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.488 -6.733 9.579 1.00 0.00 H new ATOM 0 HH TYR A 11 4.356 -4.760 10.563 1.00 0.00 H new TER 167 TYR A 11