USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (13 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 180:sc= 1.03 USER MOD Set 1.2: A 5 SER OG : rot -76:sc= 1.19 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.709 -7.651 1.545 1.00 0.00 N HETATM 2 CA NLE A 1 -2.099 -6.457 0.752 1.00 0.00 C HETATM 3 C NLE A 1 -1.539 -5.178 1.367 1.00 0.00 C HETATM 4 O NLE A 1 -1.161 -5.156 2.539 1.00 0.00 O HETATM 5 CB NLE A 1 -3.626 -6.389 0.690 1.00 0.00 C HETATM 6 CG NLE A 1 -4.257 -5.777 1.930 1.00 0.00 C HETATM 7 CD NLE A 1 -5.028 -4.510 1.597 1.00 0.00 C HETATM 8 CE NLE A 1 -6.095 -4.214 2.628 1.00 0.00 C HETATM 0 HN2 NLE A 1 -2.013 -8.579 1.252 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -4.928 -6.501 2.393 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.480 -5.550 2.660 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -6.801 -5.043 2.669 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -5.630 -4.084 3.606 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -6.623 -3.301 2.353 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -4.337 -3.669 1.537 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -5.490 -4.613 0.615 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.921 -5.807 -0.183 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -4.021 -7.395 0.550 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.686 -6.546 -0.253 1.00 0.00 H new HETATM 0 H NLE A 1 -1.137 -7.542 2.383 1.00 0.00 H new ATOM 22 N CYS A 2 -1.491 -4.116 0.570 1.00 0.00 N ATOM 23 CA CYS A 2 -0.978 -2.833 1.037 1.00 0.00 C ATOM 24 C CYS A 2 -2.121 -1.873 1.354 1.00 0.00 C ATOM 25 O CYS A 2 -3.228 -2.016 0.834 1.00 0.00 O ATOM 26 CB CYS A 2 -0.054 -2.216 -0.014 1.00 0.00 C ATOM 27 SG CYS A 2 1.476 -3.161 -0.304 1.00 0.00 S ATOM 0 H CYS A 2 -1.801 -4.118 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.410 -3.008 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.598 -2.128 -0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.209 -1.205 0.297 1.00 0.00 H new ATOM 32 N THR A 3 -1.845 -0.894 2.209 1.00 0.00 N ATOM 33 CA THR A 3 -2.850 0.090 2.595 1.00 0.00 C ATOM 34 C THR A 3 -3.113 1.071 1.459 1.00 0.00 C ATOM 35 O THR A 3 -2.211 1.399 0.687 1.00 0.00 O ATOM 36 CB THR A 3 -2.399 0.847 3.845 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.381 1.778 3.526 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.869 -0.059 4.935 1.00 0.00 C ATOM 0 H THR A 3 -0.934 -0.761 2.648 1.00 0.00 H new ATOM 0 HA THR A 3 -3.777 -0.440 2.815 1.00 0.00 H new ATOM 0 HB THR A 3 -3.292 1.350 4.217 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.107 2.254 4.338 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.567 0.542 5.793 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.649 -0.758 5.238 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.009 -0.615 4.560 1.00 0.00 H new ATOM 46 N ALA A 4 -4.352 1.538 1.362 1.00 0.00 N ATOM 47 CA ALA A 4 -4.732 2.483 0.320 1.00 0.00 C ATOM 48 C ALA A 4 -4.030 3.822 0.513 1.00 0.00 C ATOM 49 O ALA A 4 -4.678 4.856 0.682 1.00 0.00 O ATOM 50 CB ALA A 4 -6.242 2.673 0.304 1.00 0.00 C ATOM 0 H ALA A 4 -5.110 1.277 1.992 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.419 2.073 -0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.511 3.382 -0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.727 1.716 0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.571 3.057 1.270 1.00 0.00 H new ATOM 56 N SER A 5 -2.702 3.797 0.487 1.00 0.00 N ATOM 57 CA SER A 5 -1.910 5.010 0.660 1.00 0.00 C ATOM 58 C SER A 5 -1.195 5.381 -0.636 1.00 0.00 C ATOM 59 O SER A 5 -1.068 4.560 -1.544 1.00 0.00 O ATOM 60 CB SER A 5 -0.891 4.823 1.784 1.00 0.00 C ATOM 61 OG SER A 5 -0.408 3.492 1.821 1.00 0.00 O ATOM 0 H SER A 5 -2.151 2.950 0.348 1.00 0.00 H new ATOM 0 HA SER A 5 -2.587 5.822 0.926 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.058 5.511 1.641 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.351 5.073 2.740 1.00 0.00 H new ATOM 0 HG SER A 5 -1.086 2.909 2.222 1.00 0.00 H new ATOM 67 N ILE A 6 -0.730 6.623 -0.714 1.00 0.00 N ATOM 68 CA ILE A 6 -0.028 7.103 -1.897 1.00 0.00 C ATOM 69 C ILE A 6 1.346 7.661 -1.535 1.00 0.00 C ATOM 70 O ILE A 6 1.453 8.757 -0.985 1.00 0.00 O ATOM 71 CB ILE A 6 -0.834 8.197 -2.623 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.297 7.774 -2.767 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.224 8.488 -3.986 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.274 8.920 -2.620 1.00 0.00 C ATOM 0 H ILE A 6 -0.827 7.315 0.029 1.00 0.00 H new ATOM 0 HA ILE A 6 0.092 6.246 -2.560 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.797 9.109 -2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.438 7.310 -3.743 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.523 7.016 -2.017 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.805 9.263 -4.487 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.803 8.829 -3.859 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.233 7.581 -4.590 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.292 8.547 -2.734 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.161 9.371 -1.634 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.074 9.669 -3.386 1.00 0.00 H new ATOM 86 N PRO A 7 2.418 6.911 -1.837 1.00 0.00 N ATOM 87 CA PRO A 7 2.320 5.603 -2.491 1.00 0.00 C ATOM 88 C PRO A 7 1.856 4.509 -1.534 1.00 0.00 C ATOM 89 O PRO A 7 2.020 4.622 -0.319 1.00 0.00 O ATOM 90 CB PRO A 7 3.753 5.338 -2.950 1.00 0.00 C ATOM 91 CG PRO A 7 4.601 6.069 -1.969 1.00 0.00 C ATOM 92 CD PRO A 7 3.816 7.289 -1.562 1.00 0.00 C ATOM 0 HA PRO A 7 1.588 5.601 -3.299 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.978 4.272 -2.952 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.918 5.700 -3.965 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.824 5.443 -1.105 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.556 6.351 -2.413 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.966 7.530 -0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.114 8.167 -2.135 1.00 0.00 H new ATOM 100 N PRO A 8 1.271 3.431 -2.075 1.00 0.00 N ATOM 101 CA PRO A 8 0.780 2.307 -1.271 1.00 0.00 C ATOM 102 C PRO A 8 1.915 1.535 -0.607 1.00 0.00 C ATOM 103 O PRO A 8 2.959 1.300 -1.215 1.00 0.00 O ATOM 104 CB PRO A 8 0.060 1.423 -2.294 1.00 0.00 C ATOM 105 CG PRO A 8 0.684 1.768 -3.601 1.00 0.00 C ATOM 106 CD PRO A 8 1.043 3.225 -3.516 1.00 0.00 C ATOM 0 HA PRO A 8 0.141 2.639 -0.453 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.187 0.366 -2.062 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.012 1.621 -2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.569 1.158 -3.784 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.006 1.583 -4.424 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.933 3.455 -4.102 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.241 3.860 -3.892 1.00 0.00 H new ATOM 114 N GLN A 9 1.707 1.145 0.648 1.00 0.00 N ATOM 115 CA GLN A 9 2.715 0.402 1.393 1.00 0.00 C ATOM 116 C GLN A 9 2.103 -0.814 2.080 1.00 0.00 C ATOM 117 O GLN A 9 0.890 -0.885 2.274 1.00 0.00 O ATOM 118 CB GLN A 9 3.380 1.306 2.433 1.00 0.00 C ATOM 119 CG GLN A 9 4.250 0.552 3.426 1.00 0.00 C ATOM 120 CD GLN A 9 5.162 1.470 4.216 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.863 2.649 4.403 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.282 0.931 4.684 1.00 0.00 N ATOM 0 H GLN A 9 0.850 1.332 1.168 1.00 0.00 H new ATOM 0 HA GLN A 9 3.468 0.055 0.685 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.990 2.049 1.919 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.607 1.849 2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.612 -0.002 4.115 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.853 -0.181 2.891 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.489 -0.052 4.504 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.935 1.500 5.223 1.00 0.00 H new ATOM 131 N CYS A 10 2.952 -1.768 2.446 1.00 0.00 N ATOM 132 CA CYS A 10 2.499 -2.983 3.112 1.00 0.00 C ATOM 133 C CYS A 10 3.188 -3.150 4.463 1.00 0.00 C ATOM 134 O CYS A 10 4.361 -3.515 4.531 1.00 0.00 O ATOM 135 CB CYS A 10 2.773 -4.204 2.233 1.00 0.00 C ATOM 136 SG CYS A 10 1.411 -4.627 1.099 1.00 0.00 S ATOM 0 H CYS A 10 3.959 -1.723 2.292 1.00 0.00 H new ATOM 0 HA CYS A 10 1.425 -2.898 3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.675 -4.022 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.977 -5.061 2.874 1.00 0.00 H new ATOM 141 N TYR A 11 2.450 -2.882 5.535 1.00 0.00 N ATOM 142 CA TYR A 11 2.991 -3.002 6.884 1.00 0.00 C ATOM 143 C TYR A 11 1.946 -3.568 7.840 1.00 0.00 C ATOM 144 O TYR A 11 1.708 -4.793 7.799 1.00 0.00 O ATOM 145 CB TYR A 11 3.475 -1.641 7.387 1.00 0.00 C ATOM 146 CG TYR A 11 4.972 -1.565 7.590 1.00 0.00 C ATOM 147 CD1 TYR A 11 5.847 -1.795 6.536 1.00 0.00 C ATOM 148 CD2 TYR A 11 5.509 -1.266 8.836 1.00 0.00 C ATOM 149 CE1 TYR A 11 7.215 -1.728 6.717 1.00 0.00 C ATOM 150 CE2 TYR A 11 6.876 -1.197 9.025 1.00 0.00 C ATOM 151 CZ TYR A 11 7.725 -1.429 7.962 1.00 0.00 C ATOM 152 OH TYR A 11 9.086 -1.361 8.147 1.00 0.00 O ATOM 153 OXT TYR A 11 1.374 -2.781 8.625 1.00 0.00 O ATOM 0 H TYR A 11 1.476 -2.580 5.496 1.00 0.00 H new ATOM 0 HA TYR A 11 3.837 -3.689 6.849 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.174 -0.872 6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.977 -1.414 8.330 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.451 -2.030 5.559 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.847 -1.085 9.670 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.882 -1.909 5.887 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.278 -0.963 10.000 1.00 0.00 H new ATOM 0 HH TYR A 11 9.278 -1.139 9.082 1.00 0.00 H new TER 163 TYR A 11