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 168:sc= 0.268 USER MOD Set 1.2: A 5 SER OG : rot -51:sc= -1.6! USER MOD Single : A 1 SER N :NH3+ 145:sc= 0.333 (180deg=0.0251) USER MOD Single : A 1 SER OG : rot 180:sc= 0.127 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 -0.616 -7.745 -0.106 1.00 0.00 N ATOM 2 CA SER A 1 -1.674 -6.848 0.431 1.00 0.00 C ATOM 3 C SER A 1 -1.071 -5.731 1.277 1.00 0.00 C ATOM 4 O SER A 1 -0.071 -5.930 1.966 1.00 0.00 O ATOM 5 CB SER A 1 -2.641 -7.682 1.271 1.00 0.00 C ATOM 6 OG SER A 1 -2.789 -8.986 0.735 1.00 0.00 O ATOM 0 H1 SER A 1 -0.973 -8.721 -0.139 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.355 -7.439 -1.065 1.00 0.00 H new ATOM 0 H3 SER A 1 0.221 -7.703 0.510 1.00 0.00 H new ATOM 0 HA SER A 1 -2.204 -6.382 -0.400 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.275 -7.746 2.296 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.612 -7.189 1.310 1.00 0.00 H new ATOM 0 HG SER A 1 -3.411 -9.500 1.291 1.00 0.00 H new ATOM 14 N CYS A 2 -1.687 -4.554 1.218 1.00 0.00 N ATOM 15 CA CYS A 2 -1.210 -3.405 1.979 1.00 0.00 C ATOM 16 C CYS A 2 -2.376 -2.645 2.602 1.00 0.00 C ATOM 17 O CYS A 2 -3.539 -2.927 2.314 1.00 0.00 O ATOM 18 CB CYS A 2 -0.400 -2.468 1.078 1.00 0.00 C ATOM 19 SG CYS A 2 0.779 -3.321 -0.022 1.00 0.00 S ATOM 0 H CYS A 2 -2.516 -4.371 0.652 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.568 -3.773 2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.089 -1.882 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.149 -1.765 1.704 1.00 0.00 H new ATOM 24 N THR A 3 -2.057 -1.677 3.455 1.00 0.00 N ATOM 25 CA THR A 3 -3.079 -0.874 4.116 1.00 0.00 C ATOM 26 C THR A 3 -3.459 0.330 3.261 1.00 0.00 C ATOM 27 O THR A 3 -3.068 0.426 2.098 1.00 0.00 O ATOM 28 CB THR A 3 -2.582 -0.406 5.486 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.586 0.591 5.344 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.000 -1.524 6.324 1.00 0.00 C ATOM 0 H THR A 3 -1.099 -1.430 3.705 1.00 0.00 H new ATOM 0 HA THR A 3 -3.964 -1.495 4.252 1.00 0.00 H new ATOM 0 HB THR A 3 -3.462 -0.013 5.995 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.420 1.013 6.213 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.667 -1.125 7.282 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.761 -2.286 6.493 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.153 -1.967 5.801 1.00 0.00 H new ATOM 38 N LYS A 4 -4.224 1.248 3.844 1.00 0.00 N ATOM 39 CA LYS A 4 -4.655 2.446 3.134 1.00 0.00 C ATOM 40 C LYS A 4 -3.910 3.675 3.645 1.00 0.00 C ATOM 41 O LYS A 4 -4.477 4.765 3.732 1.00 0.00 O ATOM 42 CB LYS A 4 -6.164 2.645 3.295 1.00 0.00 C ATOM 43 CG LYS A 4 -6.995 1.606 2.561 1.00 0.00 C ATOM 44 CD LYS A 4 -7.266 0.390 3.434 1.00 0.00 C ATOM 45 CE LYS A 4 -8.577 0.530 4.191 1.00 0.00 C ATOM 46 NZ LYS A 4 -8.898 -0.693 4.977 1.00 0.00 N ATOM 0 H LYS A 4 -4.558 1.185 4.806 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.425 2.316 2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.415 2.616 4.355 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.432 3.637 2.931 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.941 2.049 2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.474 1.296 1.655 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.297 -0.506 2.813 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.448 0.259 4.142 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.519 1.388 4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.384 0.730 3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.799 -0.557 5.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.978 -1.507 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.141 -0.870 5.668 1.00 0.00 H new ATOM 60 N SER A 5 -2.638 3.491 3.981 1.00 0.00 N ATOM 61 CA SER A 5 -1.814 4.583 4.487 1.00 0.00 C ATOM 62 C SER A 5 -1.033 5.248 3.357 1.00 0.00 C ATOM 63 O SER A 5 -0.924 4.704 2.259 1.00 0.00 O ATOM 64 CB SER A 5 -0.850 4.068 5.555 1.00 0.00 C ATOM 65 OG SER A 5 -0.331 2.797 5.205 1.00 0.00 O ATOM 0 H SER A 5 -2.155 2.595 3.912 1.00 0.00 H new ATOM 0 HA SER A 5 -2.475 5.327 4.932 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.031 4.776 5.682 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.366 4.002 6.513 1.00 0.00 H new ATOM 0 HG SER A 5 -1.069 2.193 4.980 1.00 0.00 H new ATOM 71 N ILE A 6 -0.491 6.429 3.638 1.00 0.00 N ATOM 72 CA ILE A 6 0.282 7.174 2.651 1.00 0.00 C ATOM 73 C ILE A 6 1.573 7.727 3.266 1.00 0.00 C ATOM 74 O ILE A 6 1.537 8.739 3.966 1.00 0.00 O ATOM 75 CB ILE A 6 -0.535 8.345 2.072 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.916 7.862 1.625 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.209 8.986 0.911 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.984 8.022 2.685 1.00 0.00 C ATOM 0 H ILE A 6 -0.573 6.891 4.543 1.00 0.00 H new ATOM 0 HA ILE A 6 0.531 6.478 1.850 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.669 9.095 2.852 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.214 8.414 0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.851 6.811 1.342 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.381 9.812 0.512 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.171 9.362 1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.370 8.245 0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.937 7.659 2.299 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.708 7.447 3.569 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.077 9.075 2.951 1.00 0.00 H new ATOM 90 N PRO A 7 2.740 7.081 3.026 1.00 0.00 N ATOM 91 CA PRO A 7 2.863 5.866 2.201 1.00 0.00 C ATOM 92 C PRO A 7 2.076 4.689 2.777 1.00 0.00 C ATOM 93 O PRO A 7 1.820 4.640 3.980 1.00 0.00 O ATOM 94 CB PRO A 7 4.366 5.562 2.215 1.00 0.00 C ATOM 95 CG PRO A 7 4.892 6.276 3.411 1.00 0.00 C ATOM 96 CD PRO A 7 4.046 7.507 3.557 1.00 0.00 C ATOM 0 HA PRO A 7 2.459 6.018 1.200 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.551 4.490 2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.848 5.912 1.302 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.827 5.649 4.300 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.942 6.537 3.280 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.974 7.825 4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.455 8.346 2.995 1.00 0.00 H new ATOM 104 N PRO A 8 1.677 3.719 1.928 1.00 0.00 N ATOM 105 CA PRO A 8 0.916 2.550 2.376 1.00 0.00 C ATOM 106 C PRO A 8 1.785 1.545 3.124 1.00 0.00 C ATOM 107 O PRO A 8 3.004 1.511 2.949 1.00 0.00 O ATOM 108 CB PRO A 8 0.401 1.945 1.071 1.00 0.00 C ATOM 109 CG PRO A 8 1.412 2.336 0.050 1.00 0.00 C ATOM 110 CD PRO A 8 1.931 3.684 0.470 1.00 0.00 C ATOM 0 HA PRO A 8 0.127 2.820 3.078 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.311 0.861 1.145 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.587 2.330 0.818 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.220 1.605 0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.965 2.383 -0.943 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.992 3.792 0.246 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.412 4.492 -0.046 1.00 0.00 H new ATOM 118 N GLN A 9 1.150 0.725 3.955 1.00 0.00 N ATOM 119 CA GLN A 9 1.864 -0.284 4.728 1.00 0.00 C ATOM 120 C GLN A 9 1.589 -1.681 4.183 1.00 0.00 C ATOM 121 O GLN A 9 0.459 -2.166 4.232 1.00 0.00 O ATOM 122 CB GLN A 9 1.457 -0.212 6.201 1.00 0.00 C ATOM 123 CG GLN A 9 2.321 0.730 7.025 1.00 0.00 C ATOM 124 CD GLN A 9 1.510 1.574 7.989 1.00 0.00 C ATOM 125 OE1 GLN A 9 1.609 2.801 7.990 1.00 0.00 O ATOM 126 NE2 GLN A 9 0.704 0.920 8.817 1.00 0.00 N ATOM 0 H GLN A 9 0.142 0.740 4.110 1.00 0.00 H new ATOM 0 HA GLN A 9 2.932 -0.082 4.642 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.418 0.110 6.267 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.509 -1.211 6.633 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.053 0.149 7.585 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.878 1.385 6.355 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.653 -0.098 8.781 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.135 1.436 9.489 1.00 0.00 H new ATOM 135 N CYS A 10 2.630 -2.324 3.665 1.00 0.00 N ATOM 136 CA CYS A 10 2.498 -3.666 3.113 1.00 0.00 C ATOM 137 C CYS A 10 3.080 -4.703 4.066 1.00 0.00 C ATOM 138 O CYS A 10 4.146 -4.500 4.647 1.00 0.00 O ATOM 139 CB CYS A 10 3.196 -3.757 1.757 1.00 0.00 C ATOM 140 SG CYS A 10 2.582 -2.565 0.522 1.00 0.00 S ATOM 0 H CYS A 10 3.573 -1.938 3.616 1.00 0.00 H new ATOM 0 HA CYS A 10 1.436 -3.873 2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.265 -3.598 1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.073 -4.766 1.364 1.00 0.00 H new ATOM 145 N TYR A 11 2.372 -5.816 4.222 1.00 0.00 N ATOM 146 CA TYR A 11 2.817 -6.888 5.105 1.00 0.00 C ATOM 147 C TYR A 11 3.487 -8.004 4.310 1.00 0.00 C ATOM 148 O TYR A 11 4.700 -8.225 4.509 1.00 0.00 O ATOM 149 CB TYR A 11 1.636 -7.445 5.900 1.00 0.00 C ATOM 150 CG TYR A 11 1.277 -6.617 7.114 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.244 -5.229 7.048 1.00 0.00 C ATOM 152 CD2 TYR A 11 0.971 -7.223 8.325 1.00 0.00 C ATOM 153 CE1 TYR A 11 0.916 -4.470 8.155 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.642 -6.471 9.437 1.00 0.00 C ATOM 155 CZ TYR A 11 0.616 -5.095 9.347 1.00 0.00 C ATOM 156 OH TYR A 11 0.289 -4.342 10.451 1.00 0.00 O ATOM 157 OXT TYR A 11 2.792 -8.649 3.497 1.00 0.00 O ATOM 0 H TYR A 11 1.487 -6.000 3.748 1.00 0.00 H new ATOM 0 HA TYR A 11 3.548 -6.475 5.800 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.767 -7.510 5.245 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.871 -8.460 6.220 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.479 -4.736 6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.990 -8.300 8.399 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.895 -3.392 8.087 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.406 -6.958 10.372 1.00 0.00 H new ATOM 0 HH TYR A 11 0.104 -4.935 11.209 1.00 0.00 H new TER 167 TYR A 11