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= 0 USER MOD Set 1.2: A 5 SER OG : rot 75:sc= 1.1 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 ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.743 -7.695 2.869 1.00 0.00 N HETATM 2 CA NLE A 1 -2.203 -6.707 1.859 1.00 0.00 C HETATM 3 C NLE A 1 -1.608 -5.328 2.126 1.00 0.00 C HETATM 4 O NLE A 1 -1.044 -5.079 3.192 1.00 0.00 O HETATM 5 CB NLE A 1 -3.731 -6.639 1.904 1.00 0.00 C HETATM 6 CG NLE A 1 -4.402 -7.241 0.681 1.00 0.00 C HETATM 7 CD NLE A 1 -5.290 -8.416 1.056 1.00 0.00 C HETATM 8 CE NLE A 1 -5.651 -9.255 -0.149 1.00 0.00 C HETATM 0 HN2 NLE A 1 -2.061 -8.663 2.817 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -4.998 -6.479 0.179 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.642 -7.569 -0.028 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -6.185 -8.640 -0.873 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -4.742 -9.646 -0.606 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -6.286 -10.084 0.162 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -4.779 -9.037 1.791 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -6.201 -8.047 1.528 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -4.084 -7.159 2.795 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -4.037 -5.597 2.001 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.869 -7.024 0.871 1.00 0.00 H new HETATM 0 H NLE A 1 -1.110 -7.405 3.614 1.00 0.00 H new ATOM 22 N CYS A 2 -1.739 -4.435 1.151 1.00 0.00 N ATOM 23 CA CYS A 2 -1.215 -3.080 1.280 1.00 0.00 C ATOM 24 C CYS A 2 -2.328 -2.101 1.636 1.00 0.00 C ATOM 25 O CYS A 2 -3.510 -2.398 1.461 1.00 0.00 O ATOM 26 CB CYS A 2 -0.534 -2.648 -0.020 1.00 0.00 C ATOM 27 SG CYS A 2 1.242 -3.047 -0.098 1.00 0.00 S ATOM 0 H CYS A 2 -2.203 -4.625 0.263 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.480 -3.075 2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.040 -3.126 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.659 -1.572 -0.143 1.00 0.00 H new ATOM 32 N THR A 3 -1.944 -0.930 2.137 1.00 0.00 N ATOM 33 CA THR A 3 -2.912 0.092 2.517 1.00 0.00 C ATOM 34 C THR A 3 -3.126 1.086 1.381 1.00 0.00 C ATOM 35 O THR A 3 -2.185 1.451 0.676 1.00 0.00 O ATOM 36 CB THR A 3 -2.442 0.827 3.773 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.438 1.772 3.455 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.884 -0.097 4.834 1.00 0.00 C ATOM 0 H THR A 3 -0.970 -0.666 2.289 1.00 0.00 H new ATOM 0 HA THR A 3 -3.861 -0.401 2.728 1.00 0.00 H new ATOM 0 HB THR A 3 -3.331 1.315 4.171 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.152 2.233 4.271 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.569 0.489 5.698 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.652 -0.808 5.138 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.028 -0.638 4.431 1.00 0.00 H new ATOM 46 N ALA A 4 -4.369 1.521 1.208 1.00 0.00 N ATOM 47 CA ALA A 4 -4.707 2.473 0.157 1.00 0.00 C ATOM 48 C ALA A 4 -4.036 3.820 0.400 1.00 0.00 C ATOM 49 O ALA A 4 -4.707 4.843 0.546 1.00 0.00 O ATOM 50 CB ALA A 4 -6.215 2.641 0.062 1.00 0.00 C ATOM 0 H ALA A 4 -5.160 1.229 1.783 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.337 2.078 -0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.453 3.355 -0.727 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.674 1.680 -0.168 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.601 3.009 1.013 1.00 0.00 H new ATOM 56 N SER A 5 -2.707 3.815 0.443 1.00 0.00 N ATOM 57 CA SER A 5 -1.944 5.037 0.666 1.00 0.00 C ATOM 58 C SER A 5 -1.192 5.447 -0.595 1.00 0.00 C ATOM 59 O SER A 5 -1.013 4.644 -1.511 1.00 0.00 O ATOM 60 CB SER A 5 -0.959 4.844 1.821 1.00 0.00 C ATOM 61 OG SER A 5 -0.015 3.830 1.523 1.00 0.00 O ATOM 0 H SER A 5 -2.137 2.977 0.326 1.00 0.00 H new ATOM 0 HA SER A 5 -2.645 5.831 0.923 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.440 5.781 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.504 4.582 2.728 1.00 0.00 H new ATOM 0 HG SER A 5 0.641 4.172 0.881 1.00 0.00 H new ATOM 67 N ILE A 6 -0.756 6.700 -0.637 1.00 0.00 N ATOM 68 CA ILE A 6 -0.025 7.216 -1.787 1.00 0.00 C ATOM 69 C ILE A 6 1.352 7.734 -1.375 1.00 0.00 C ATOM 70 O ILE A 6 1.465 8.798 -0.767 1.00 0.00 O ATOM 71 CB ILE A 6 -0.800 8.352 -2.481 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.187 7.867 -2.904 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.023 8.868 -3.682 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.987 8.906 -3.660 1.00 0.00 C ATOM 0 H ILE A 6 -0.896 7.378 0.112 1.00 0.00 H new ATOM 0 HA ILE A 6 0.094 6.387 -2.485 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.923 9.173 -1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.078 6.980 -3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.744 7.566 -2.017 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.584 9.670 -4.161 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.944 9.248 -3.354 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.129 8.056 -4.393 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.959 8.492 -3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.127 9.785 -3.031 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.451 9.189 -4.566 1.00 0.00 H new ATOM 86 N PRO A 7 2.418 6.986 -1.702 1.00 0.00 N ATOM 87 CA PRO A 7 2.313 5.715 -2.425 1.00 0.00 C ATOM 88 C PRO A 7 1.829 4.577 -1.534 1.00 0.00 C ATOM 89 O PRO A 7 1.850 4.682 -0.307 1.00 0.00 O ATOM 90 CB PRO A 7 3.747 5.460 -2.884 1.00 0.00 C ATOM 91 CG PRO A 7 4.594 6.126 -1.856 1.00 0.00 C ATOM 92 CD PRO A 7 3.818 7.328 -1.387 1.00 0.00 C ATOM 0 HA PRO A 7 1.588 5.764 -3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.961 4.393 -2.943 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.926 5.876 -3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.804 5.450 -1.027 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.555 6.423 -2.276 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.957 7.503 -0.320 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.134 8.235 -1.903 1.00 0.00 H new ATOM 100 N PRO A 8 1.388 3.468 -2.146 1.00 0.00 N ATOM 101 CA PRO A 8 0.897 2.299 -1.412 1.00 0.00 C ATOM 102 C PRO A 8 2.029 1.508 -0.763 1.00 0.00 C ATOM 103 O PRO A 8 3.044 1.225 -1.398 1.00 0.00 O ATOM 104 CB PRO A 8 0.216 1.467 -2.498 1.00 0.00 C ATOM 105 CG PRO A 8 0.934 1.826 -3.753 1.00 0.00 C ATOM 106 CD PRO A 8 1.336 3.270 -3.606 1.00 0.00 C ATOM 0 HA PRO A 8 0.237 2.576 -0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.295 0.400 -2.288 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.846 1.701 -2.568 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.808 1.191 -3.897 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.292 1.687 -4.623 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.301 3.467 -4.072 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.613 3.937 -4.076 1.00 0.00 H new ATOM 114 N GLN A 9 1.848 1.155 0.506 1.00 0.00 N ATOM 115 CA GLN A 9 2.856 0.399 1.238 1.00 0.00 C ATOM 116 C GLN A 9 2.224 -0.763 1.997 1.00 0.00 C ATOM 117 O GLN A 9 1.027 -0.752 2.286 1.00 0.00 O ATOM 118 CB GLN A 9 3.602 1.314 2.212 1.00 0.00 C ATOM 119 CG GLN A 9 5.058 1.540 1.841 1.00 0.00 C ATOM 120 CD GLN A 9 5.610 2.833 2.409 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.423 3.137 3.586 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.295 3.602 1.570 1.00 0.00 N ATOM 0 H GLN A 9 1.013 1.380 1.047 1.00 0.00 H new ATOM 0 HA GLN A 9 3.564 -0.007 0.515 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.093 2.277 2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.553 0.883 3.212 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.656 0.704 2.204 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.155 1.554 0.755 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.425 3.310 0.601 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.691 4.484 1.894 1.00 0.00 H new ATOM 131 N CYS A 10 3.036 -1.765 2.319 1.00 0.00 N ATOM 132 CA CYS A 10 2.558 -2.935 3.046 1.00 0.00 C ATOM 133 C CYS A 10 3.242 -3.048 4.403 1.00 0.00 C ATOM 134 O CYS A 10 4.323 -2.497 4.614 1.00 0.00 O ATOM 135 CB CYS A 10 2.804 -4.205 2.231 1.00 0.00 C ATOM 136 SG CYS A 10 1.430 -4.657 1.123 1.00 0.00 S ATOM 0 H CYS A 10 4.029 -1.790 2.087 1.00 0.00 H new ATOM 0 HA CYS A 10 1.486 -2.818 3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.708 -4.072 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.992 -5.032 2.915 1.00 0.00 H new ATOM 141 N TYR A 11 2.605 -3.765 5.323 1.00 0.00 N ATOM 142 CA TYR A 11 3.152 -3.952 6.662 1.00 0.00 C ATOM 143 C TYR A 11 3.861 -5.297 6.778 1.00 0.00 C ATOM 144 O TYR A 11 3.304 -6.204 7.432 1.00 0.00 O ATOM 145 CB TYR A 11 2.040 -3.856 7.707 1.00 0.00 C ATOM 146 CG TYR A 11 2.059 -2.565 8.495 1.00 0.00 C ATOM 147 CD1 TYR A 11 1.393 -1.437 8.033 1.00 0.00 C ATOM 148 CD2 TYR A 11 2.743 -2.476 9.702 1.00 0.00 C ATOM 149 CE1 TYR A 11 1.409 -0.256 8.750 1.00 0.00 C ATOM 150 CE2 TYR A 11 2.762 -1.299 10.424 1.00 0.00 C ATOM 151 CZ TYR A 11 2.094 -0.192 9.945 1.00 0.00 C ATOM 152 OH TYR A 11 2.111 0.982 10.662 1.00 0.00 O ATOM 153 OXT TYR A 11 4.966 -5.433 6.213 1.00 0.00 O ATOM 0 H TYR A 11 1.709 -4.226 5.166 1.00 0.00 H new ATOM 0 HA TYR A 11 3.881 -3.162 6.843 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.075 -3.954 7.209 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.128 -4.695 8.398 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.854 -1.484 7.098 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.268 -3.341 10.081 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.888 0.613 8.376 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.298 -1.246 11.360 1.00 0.00 H new ATOM 0 HH TYR A 11 2.637 0.858 11.480 1.00 0.00 H new TER 163 TYR A 11