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 -75:sc= 0.648 USER MOD Set 1.2: A 5 SER OG : rot 78:sc= 0.0522 USER MOD Single : A 1 SER N :NH3+ -102:sc= 0.1 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0178 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.663 -6.969 -0.926 1.00 0.00 N ATOM 2 CA SER A 1 -2.598 -5.483 -0.927 1.00 0.00 C ATOM 3 C SER A 1 -2.076 -4.954 0.404 1.00 0.00 C ATOM 4 O SER A 1 -1.997 -5.689 1.388 1.00 0.00 O ATOM 5 CB SER A 1 -4.000 -4.935 -1.200 1.00 0.00 C ATOM 6 OG SER A 1 -4.546 -5.494 -2.381 1.00 0.00 O ATOM 0 H1 SER A 1 -1.852 -7.352 -1.453 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.635 -7.317 0.054 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.547 -7.278 -1.378 1.00 0.00 H new ATOM 0 HA SER A 1 -1.908 -5.155 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.651 -5.157 -0.355 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.958 -3.850 -1.294 1.00 0.00 H new ATOM 0 HG SER A 1 -5.443 -5.129 -2.532 1.00 0.00 H new ATOM 14 N CYS A 2 -1.718 -3.674 0.427 1.00 0.00 N ATOM 15 CA CYS A 2 -1.202 -3.046 1.636 1.00 0.00 C ATOM 16 C CYS A 2 -2.276 -2.197 2.310 1.00 0.00 C ATOM 17 O CYS A 2 -3.357 -1.993 1.758 1.00 0.00 O ATOM 18 CB CYS A 2 0.016 -2.181 1.307 1.00 0.00 C ATOM 19 SG CYS A 2 1.364 -3.078 0.469 1.00 0.00 S ATOM 0 H CYS A 2 -1.776 -3.052 -0.379 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.903 -3.835 2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.301 -1.351 0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.401 -1.749 2.231 1.00 0.00 H new ATOM 24 N THR A 3 -1.970 -1.704 3.507 1.00 0.00 N ATOM 25 CA THR A 3 -2.909 -0.878 4.256 1.00 0.00 C ATOM 26 C THR A 3 -3.270 0.382 3.475 1.00 0.00 C ATOM 27 O THR A 3 -2.634 0.707 2.472 1.00 0.00 O ATOM 28 CB THR A 3 -2.315 -0.498 5.614 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.139 0.271 5.449 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.965 -1.696 6.469 1.00 0.00 C ATOM 0 H THR A 3 -1.079 -1.863 3.978 1.00 0.00 H new ATOM 0 HA THR A 3 -3.818 -1.458 4.414 1.00 0.00 H new ATOM 0 HB THR A 3 -3.092 0.075 6.120 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.401 -0.314 5.176 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.549 -1.357 7.418 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.863 -2.284 6.656 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.230 -2.311 5.950 1.00 0.00 H new ATOM 38 N LYS A 4 -4.296 1.087 3.940 1.00 0.00 N ATOM 39 CA LYS A 4 -4.743 2.311 3.284 1.00 0.00 C ATOM 40 C LYS A 4 -4.053 3.535 3.882 1.00 0.00 C ATOM 41 O LYS A 4 -4.703 4.515 4.249 1.00 0.00 O ATOM 42 CB LYS A 4 -6.264 2.448 3.405 1.00 0.00 C ATOM 43 CG LYS A 4 -6.779 2.273 4.825 1.00 0.00 C ATOM 44 CD LYS A 4 -8.165 2.876 4.992 1.00 0.00 C ATOM 45 CE LYS A 4 -8.104 4.389 5.106 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.252 5.045 4.420 1.00 0.00 N ATOM 0 H LYS A 4 -4.834 0.832 4.768 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.474 2.251 2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.563 3.430 3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.740 1.708 2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.810 1.212 5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.089 2.745 5.524 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.788 2.599 4.142 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.638 2.462 5.882 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.099 4.674 6.158 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.170 4.748 4.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.173 6.077 4.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.243 4.794 3.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.143 4.722 4.849 1.00 0.00 H new ATOM 60 N SER A 5 -2.728 3.474 3.975 1.00 0.00 N ATOM 61 CA SER A 5 -1.948 4.577 4.526 1.00 0.00 C ATOM 62 C SER A 5 -1.129 5.261 3.436 1.00 0.00 C ATOM 63 O SER A 5 -0.945 4.715 2.348 1.00 0.00 O ATOM 64 CB SER A 5 -1.024 4.074 5.635 1.00 0.00 C ATOM 65 OG SER A 5 0.110 3.417 5.098 1.00 0.00 O ATOM 0 H SER A 5 -2.172 2.673 3.676 1.00 0.00 H new ATOM 0 HA SER A 5 -2.642 5.305 4.946 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.703 4.913 6.253 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.570 3.390 6.285 1.00 0.00 H new ATOM 0 HG SER A 5 0.752 4.083 4.775 1.00 0.00 H new ATOM 71 N ILE A 6 -0.640 6.460 3.736 1.00 0.00 N ATOM 72 CA ILE A 6 0.159 7.222 2.785 1.00 0.00 C ATOM 73 C ILE A 6 1.502 7.640 3.401 1.00 0.00 C ATOM 74 O ILE A 6 1.542 8.558 4.220 1.00 0.00 O ATOM 75 CB ILE A 6 -0.586 8.487 2.317 1.00 0.00 C ATOM 76 CG1 ILE A 6 -2.008 8.135 1.877 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.173 9.161 1.184 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.059 7.172 0.711 1.00 0.00 C ATOM 0 H ILE A 6 -0.784 6.925 4.632 1.00 0.00 H new ATOM 0 HA ILE A 6 0.338 6.571 1.929 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.647 9.184 3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.544 7.700 2.721 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.533 9.051 1.605 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.366 10.053 0.865 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.168 9.443 1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.262 8.471 0.345 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.098 6.967 0.453 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.552 7.613 -0.147 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.563 6.241 0.986 1.00 0.00 H new ATOM 90 N PRO A 7 2.628 6.981 3.029 1.00 0.00 N ATOM 91 CA PRO A 7 2.659 5.874 2.057 1.00 0.00 C ATOM 92 C PRO A 7 2.056 4.587 2.618 1.00 0.00 C ATOM 93 O PRO A 7 2.087 4.358 3.827 1.00 0.00 O ATOM 94 CB PRO A 7 4.151 5.687 1.781 1.00 0.00 C ATOM 95 CG PRO A 7 4.822 6.161 3.021 1.00 0.00 C ATOM 96 CD PRO A 7 3.975 7.286 3.547 1.00 0.00 C ATOM 0 HA PRO A 7 2.070 6.098 1.168 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.389 4.643 1.575 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.469 6.264 0.912 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.901 5.357 3.753 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.836 6.502 2.810 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.987 7.321 4.636 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.330 8.254 3.193 1.00 0.00 H new ATOM 104 N PRO A 8 1.493 3.721 1.749 1.00 0.00 N ATOM 105 CA PRO A 8 0.886 2.459 2.182 1.00 0.00 C ATOM 106 C PRO A 8 1.931 1.417 2.571 1.00 0.00 C ATOM 107 O PRO A 8 2.929 1.234 1.875 1.00 0.00 O ATOM 108 CB PRO A 8 0.110 2.000 0.948 1.00 0.00 C ATOM 109 CG PRO A 8 0.853 2.585 -0.202 1.00 0.00 C ATOM 110 CD PRO A 8 1.403 3.900 0.283 1.00 0.00 C ATOM 0 HA PRO A 8 0.267 2.587 3.070 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.074 0.912 0.884 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.921 2.352 0.974 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.656 1.922 -0.525 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.195 2.730 -1.059 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.378 4.113 -0.155 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.747 4.730 0.020 1.00 0.00 H new ATOM 118 N GLN A 9 1.691 0.736 3.687 1.00 0.00 N ATOM 119 CA GLN A 9 2.609 -0.290 4.171 1.00 0.00 C ATOM 120 C GLN A 9 1.927 -1.653 4.207 1.00 0.00 C ATOM 121 O GLN A 9 0.737 -1.757 4.507 1.00 0.00 O ATOM 122 CB GLN A 9 3.122 0.073 5.566 1.00 0.00 C ATOM 123 CG GLN A 9 4.403 0.893 5.548 1.00 0.00 C ATOM 124 CD GLN A 9 4.738 1.479 6.905 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.063 1.204 7.897 1.00 0.00 O ATOM 126 NE2 GLN A 9 5.786 2.294 6.954 1.00 0.00 N ATOM 0 H GLN A 9 0.868 0.876 4.274 1.00 0.00 H new ATOM 0 HA GLN A 9 3.453 -0.343 3.483 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.350 0.632 6.094 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.295 -0.843 6.131 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.228 0.264 5.214 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.303 1.700 4.822 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.317 2.494 6.106 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.060 2.720 7.839 1.00 0.00 H new ATOM 135 N CYS A 10 2.687 -2.698 3.896 1.00 0.00 N ATOM 136 CA CYS A 10 2.155 -4.056 3.890 1.00 0.00 C ATOM 137 C CYS A 10 2.588 -4.814 5.142 1.00 0.00 C ATOM 138 O CYS A 10 3.636 -4.530 5.722 1.00 0.00 O ATOM 139 CB CYS A 10 2.616 -4.801 2.633 1.00 0.00 C ATOM 140 SG CYS A 10 1.346 -4.916 1.332 1.00 0.00 S ATOM 0 H CYS A 10 3.673 -2.630 3.645 1.00 0.00 H new ATOM 0 HA CYS A 10 1.067 -3.997 3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.493 -4.298 2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.927 -5.808 2.913 1.00 0.00 H new ATOM 145 N TYR A 11 1.772 -5.780 5.553 1.00 0.00 N ATOM 146 CA TYR A 11 2.068 -6.580 6.736 1.00 0.00 C ATOM 147 C TYR A 11 1.576 -8.013 6.561 1.00 0.00 C ATOM 148 O TYR A 11 0.377 -8.194 6.263 1.00 0.00 O ATOM 149 CB TYR A 11 1.424 -5.956 7.974 1.00 0.00 C ATOM 150 CG TYR A 11 2.221 -4.812 8.561 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.279 -5.051 9.429 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.915 -3.494 8.247 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.010 -4.010 9.968 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.642 -2.447 8.781 1.00 0.00 C ATOM 155 CZ TYR A 11 3.687 -2.709 9.641 1.00 0.00 C ATOM 156 OH TYR A 11 4.412 -1.669 10.175 1.00 0.00 O ATOM 157 OXT TYR A 11 2.395 -8.943 6.721 1.00 0.00 O ATOM 0 H TYR A 11 0.901 -6.027 5.084 1.00 0.00 H new ATOM 0 HA TYR A 11 3.150 -6.600 6.869 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.428 -5.598 7.713 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.297 -6.727 8.734 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.534 -6.068 9.687 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.096 -3.284 7.575 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.830 -4.213 10.641 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.392 -1.428 8.526 1.00 0.00 H new ATOM 0 HH TYR A 11 4.057 -0.818 9.843 1.00 0.00 H new TER 167 TYR A 11