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 91:sc= 0.597 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.53 USER MOD Single : A 9 GLN : amide:sc=-0.00278 X(o=-0.0028,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.783 -7.257 0.846 1.00 0.00 N HETATM 2 CA NLE A 1 -2.141 -5.958 0.217 1.00 0.00 C HETATM 3 C NLE A 1 -1.599 -4.785 1.028 1.00 0.00 C HETATM 4 O NLE A 1 -1.347 -4.910 2.226 1.00 0.00 O HETATM 5 CB NLE A 1 -3.665 -5.868 0.116 1.00 0.00 C HETATM 6 CG NLE A 1 -4.205 -6.213 -1.263 1.00 0.00 C HETATM 7 CD NLE A 1 -5.295 -7.270 -1.186 1.00 0.00 C HETATM 8 CE NLE A 1 -5.984 -7.462 -2.520 1.00 0.00 C HETATM 0 HN2 NLE A 1 -2.079 -8.132 0.413 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -4.601 -5.314 -1.735 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.392 -6.572 -1.894 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -6.439 -6.522 -2.833 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -5.253 -7.777 -3.265 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -6.756 -8.225 -2.424 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -4.862 -8.216 -0.860 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -6.030 -6.981 -0.435 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -4.110 -6.540 0.850 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.979 -4.858 0.378 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.694 -5.907 -0.776 1.00 0.00 H new HETATM 0 H NLE A 1 -1.241 -7.273 1.710 1.00 0.00 H new ATOM 22 N CYS A 2 -1.421 -3.647 0.365 1.00 0.00 N ATOM 23 CA CYS A 2 -0.909 -2.450 1.023 1.00 0.00 C ATOM 24 C CYS A 2 -2.050 -1.515 1.411 1.00 0.00 C ATOM 25 O CYS A 2 -3.179 -1.674 0.949 1.00 0.00 O ATOM 26 CB CYS A 2 0.072 -1.717 0.107 1.00 0.00 C ATOM 27 SG CYS A 2 1.297 -2.800 -0.698 1.00 0.00 S ATOM 0 H CYS A 2 -1.624 -3.528 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.388 -2.759 1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.492 -1.190 -0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.599 -0.961 0.689 1.00 0.00 H new ATOM 32 N THR A 3 -1.746 -0.539 2.260 1.00 0.00 N ATOM 33 CA THR A 3 -2.748 0.422 2.706 1.00 0.00 C ATOM 34 C THR A 3 -3.193 1.312 1.550 1.00 0.00 C ATOM 35 O THR A 3 -2.382 1.706 0.711 1.00 0.00 O ATOM 36 CB THR A 3 -2.193 1.282 3.842 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.903 1.770 3.519 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.086 0.540 5.157 1.00 0.00 C ATOM 0 H THR A 3 -0.816 -0.393 2.652 1.00 0.00 H new ATOM 0 HA THR A 3 -3.612 -0.133 3.072 1.00 0.00 H new ATOM 0 HB THR A 3 -2.906 2.098 3.960 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.984 2.639 3.073 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.686 1.208 5.920 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.074 0.193 5.461 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.422 -0.316 5.039 1.00 0.00 H new ATOM 46 N ALA A 4 -4.484 1.623 1.510 1.00 0.00 N ATOM 47 CA ALA A 4 -5.034 2.466 0.456 1.00 0.00 C ATOM 48 C ALA A 4 -4.448 3.873 0.515 1.00 0.00 C ATOM 49 O ALA A 4 -5.165 4.843 0.759 1.00 0.00 O ATOM 50 CB ALA A 4 -6.550 2.517 0.559 1.00 0.00 C ATOM 0 H ALA A 4 -5.169 1.304 2.195 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.761 2.029 -0.505 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.947 3.150 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.956 1.510 0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.835 2.927 1.528 1.00 0.00 H new ATOM 56 N SER A 5 -3.143 3.975 0.290 1.00 0.00 N ATOM 57 CA SER A 5 -2.462 5.265 0.316 1.00 0.00 C ATOM 58 C SER A 5 -1.358 5.317 -0.733 1.00 0.00 C ATOM 59 O SER A 5 -0.774 4.293 -1.086 1.00 0.00 O ATOM 60 CB SER A 5 -1.875 5.527 1.705 1.00 0.00 C ATOM 61 OG SER A 5 -1.162 4.397 2.178 1.00 0.00 O ATOM 0 H SER A 5 -2.536 3.181 0.088 1.00 0.00 H new ATOM 0 HA SER A 5 -3.194 6.040 0.086 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.210 6.390 1.666 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.676 5.773 2.402 1.00 0.00 H new ATOM 0 HG SER A 5 -0.796 4.590 3.066 1.00 0.00 H new ATOM 67 N ILE A 6 -1.076 6.517 -1.230 1.00 0.00 N ATOM 68 CA ILE A 6 -0.042 6.702 -2.240 1.00 0.00 C ATOM 69 C ILE A 6 1.150 7.467 -1.670 1.00 0.00 C ATOM 70 O ILE A 6 1.007 8.600 -1.211 1.00 0.00 O ATOM 71 CB ILE A 6 -0.584 7.462 -3.465 1.00 0.00 C ATOM 72 CG1 ILE A 6 -1.619 6.611 -4.204 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.555 7.847 -4.396 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.854 7.383 -4.614 1.00 0.00 C ATOM 0 H ILE A 6 -1.550 7.376 -0.949 1.00 0.00 H new ATOM 0 HA ILE A 6 0.280 5.708 -2.551 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.071 8.375 -3.121 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.157 6.182 -5.093 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.916 5.779 -3.566 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.156 8.383 -5.257 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.259 8.487 -3.864 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.068 6.947 -4.735 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.544 6.717 -5.133 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.340 7.790 -3.727 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.569 8.199 -5.278 1.00 0.00 H new ATOM 86 N PRO A 7 2.348 6.857 -1.691 1.00 0.00 N ATOM 87 CA PRO A 7 2.551 5.510 -2.232 1.00 0.00 C ATOM 88 C PRO A 7 2.043 4.424 -1.289 1.00 0.00 C ATOM 89 O PRO A 7 2.034 4.599 -0.070 1.00 0.00 O ATOM 90 CB PRO A 7 4.069 5.421 -2.380 1.00 0.00 C ATOM 91 CG PRO A 7 4.601 6.324 -1.323 1.00 0.00 C ATOM 92 CD PRO A 7 3.604 7.444 -1.187 1.00 0.00 C ATOM 0 HA PRO A 7 2.005 5.354 -3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.422 4.399 -2.243 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.390 5.739 -3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.719 5.791 -0.379 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.583 6.708 -1.598 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.507 7.770 -0.151 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.900 8.317 -1.769 1.00 0.00 H new ATOM 100 N PRO A 8 1.613 3.282 -1.847 1.00 0.00 N ATOM 101 CA PRO A 8 1.102 2.157 -1.058 1.00 0.00 C ATOM 102 C PRO A 8 2.189 1.514 -0.200 1.00 0.00 C ATOM 103 O PRO A 8 3.350 1.444 -0.604 1.00 0.00 O ATOM 104 CB PRO A 8 0.605 1.170 -2.120 1.00 0.00 C ATOM 105 CG PRO A 8 1.370 1.517 -3.351 1.00 0.00 C ATOM 106 CD PRO A 8 1.597 3.001 -3.292 1.00 0.00 C ATOM 0 HA PRO A 8 0.329 2.470 -0.356 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.788 0.139 -1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.469 1.269 -2.280 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.317 0.978 -3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.813 1.243 -4.247 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.536 3.284 -3.768 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.804 3.550 -3.800 1.00 0.00 H new ATOM 114 N GLN A 9 1.806 1.050 0.984 1.00 0.00 N ATOM 115 CA GLN A 9 2.753 0.416 1.897 1.00 0.00 C ATOM 116 C GLN A 9 2.234 -0.939 2.370 1.00 0.00 C ATOM 117 O GLN A 9 1.112 -1.048 2.862 1.00 0.00 O ATOM 118 CB GLN A 9 3.015 1.323 3.100 1.00 0.00 C ATOM 119 CG GLN A 9 4.117 2.342 2.865 1.00 0.00 C ATOM 120 CD GLN A 9 3.890 3.634 3.624 1.00 0.00 C ATOM 121 OE1 GLN A 9 3.942 4.722 3.052 1.00 0.00 O ATOM 122 NE2 GLN A 9 3.636 3.520 4.923 1.00 0.00 N ATOM 0 H GLN A 9 0.849 1.100 1.335 1.00 0.00 H new ATOM 0 HA GLN A 9 3.687 0.257 1.358 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.095 1.848 3.356 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.279 0.706 3.959 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.073 1.913 3.164 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.185 2.559 1.799 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.602 2.598 5.357 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.475 4.355 5.486 1.00 0.00 H new ATOM 131 N CYS A 10 3.063 -1.967 2.219 1.00 0.00 N ATOM 132 CA CYS A 10 2.692 -3.316 2.633 1.00 0.00 C ATOM 133 C CYS A 10 3.561 -3.785 3.796 1.00 0.00 C ATOM 134 O CYS A 10 4.708 -4.186 3.604 1.00 0.00 O ATOM 135 CB CYS A 10 2.825 -4.289 1.459 1.00 0.00 C ATOM 136 SG CYS A 10 1.310 -4.465 0.463 1.00 0.00 S ATOM 0 H CYS A 10 3.996 -1.892 1.813 1.00 0.00 H new ATOM 0 HA CYS A 10 1.653 -3.295 2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.635 -3.952 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.110 -5.268 1.843 1.00 0.00 H new ATOM 141 N TYR A 11 3.005 -3.734 5.001 1.00 0.00 N ATOM 142 CA TYR A 11 3.730 -4.154 6.195 1.00 0.00 C ATOM 143 C TYR A 11 3.365 -5.586 6.576 1.00 0.00 C ATOM 144 O TYR A 11 3.769 -6.026 7.673 1.00 0.00 O ATOM 145 CB TYR A 11 3.429 -3.211 7.360 1.00 0.00 C ATOM 146 CG TYR A 11 4.664 -2.745 8.098 1.00 0.00 C ATOM 147 CD1 TYR A 11 5.454 -1.721 7.591 1.00 0.00 C ATOM 148 CD2 TYR A 11 5.040 -3.331 9.301 1.00 0.00 C ATOM 149 CE1 TYR A 11 6.584 -1.293 8.263 1.00 0.00 C ATOM 150 CE2 TYR A 11 6.168 -2.908 9.978 1.00 0.00 C ATOM 151 CZ TYR A 11 6.936 -1.889 9.454 1.00 0.00 C ATOM 152 OH TYR A 11 8.060 -1.466 10.125 1.00 0.00 O ATOM 153 OXT TYR A 11 2.678 -6.254 5.775 1.00 0.00 O ATOM 0 H TYR A 11 2.055 -3.406 5.177 1.00 0.00 H new ATOM 0 HA TYR A 11 4.797 -4.116 5.974 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.892 -2.341 6.982 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.765 -3.715 8.062 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.181 -1.252 6.657 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.441 -4.130 9.713 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.188 -0.495 7.856 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.447 -3.373 10.912 1.00 0.00 H new ATOM 0 HH TYR A 11 8.166 -1.988 10.947 1.00 0.00 H new TER 163 TYR A 11