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 108:sc= 0.31 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.291 USER MOD Single : A 9 GLN : amide:sc= -0.563 K(o=-0.56,f=-2.3!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.464 -7.630 2.393 1.00 0.00 N HETATM 2 CA NLE A 1 -2.188 -6.517 1.728 1.00 0.00 C HETATM 3 C NLE A 1 -1.522 -5.175 2.016 1.00 0.00 C HETATM 4 O NLE A 1 -0.912 -4.988 3.068 1.00 0.00 O HETATM 5 CB NLE A 1 -3.634 -6.507 2.230 1.00 0.00 C HETATM 6 CG NLE A 1 -4.459 -7.681 1.730 1.00 0.00 C HETATM 7 CD NLE A 1 -4.791 -7.540 0.253 1.00 0.00 C HETATM 8 CE NLE A 1 -3.774 -8.244 -0.618 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.796 -8.589 2.289 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -3.910 -8.609 1.894 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -5.382 -7.750 2.306 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -2.787 -7.814 -0.446 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -3.755 -9.305 -0.370 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -4.045 -8.121 -1.666 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -5.782 -7.952 0.062 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -4.829 -6.483 -0.012 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.632 -6.513 3.320 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -4.112 -5.578 1.918 1.00 0.00 H new HETATM 0 HA NLE A 1 -2.165 -6.670 0.649 1.00 0.00 H new HETATM 0 H NLE A 1 -0.634 -7.436 2.954 1.00 0.00 H new ATOM 22 N CYS A 2 -1.644 -4.245 1.075 1.00 0.00 N ATOM 23 CA CYS A 2 -1.054 -2.920 1.229 1.00 0.00 C ATOM 24 C CYS A 2 -2.118 -1.890 1.596 1.00 0.00 C ATOM 25 O CYS A 2 -3.307 -2.098 1.355 1.00 0.00 O ATOM 26 CB CYS A 2 -0.346 -2.500 -0.061 1.00 0.00 C ATOM 27 SG CYS A 2 1.315 -3.221 -0.264 1.00 0.00 S ATOM 0 H CYS A 2 -2.146 -4.384 0.198 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.324 -2.967 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.963 -2.789 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.264 -1.413 -0.081 1.00 0.00 H new ATOM 32 N THR A 3 -1.682 -0.779 2.179 1.00 0.00 N ATOM 33 CA THR A 3 -2.596 0.284 2.580 1.00 0.00 C ATOM 34 C THR A 3 -3.114 1.042 1.362 1.00 0.00 C ATOM 35 O THR A 3 -2.467 1.073 0.316 1.00 0.00 O ATOM 36 CB THR A 3 -1.899 1.251 3.537 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.771 1.844 2.920 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.429 0.592 4.816 1.00 0.00 C ATOM 0 H THR A 3 -0.701 -0.591 2.385 1.00 0.00 H new ATOM 0 HA THR A 3 -3.444 -0.173 3.091 1.00 0.00 H new ATOM 0 HB THR A 3 -2.650 2.000 3.787 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.965 2.783 2.717 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.943 1.334 5.450 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.284 0.168 5.343 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.721 -0.201 4.578 1.00 0.00 H new ATOM 46 N ALA A 4 -4.285 1.654 1.507 1.00 0.00 N ATOM 47 CA ALA A 4 -4.889 2.413 0.419 1.00 0.00 C ATOM 48 C ALA A 4 -4.420 3.863 0.438 1.00 0.00 C ATOM 49 O ALA A 4 -5.226 4.786 0.562 1.00 0.00 O ATOM 50 CB ALA A 4 -6.406 2.347 0.509 1.00 0.00 C ATOM 0 H ALA A 4 -4.834 1.639 2.367 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.572 1.967 -0.524 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.844 2.918 -0.310 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.730 1.308 0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.733 2.767 1.460 1.00 0.00 H new ATOM 56 N SER A 5 -3.111 4.059 0.315 1.00 0.00 N ATOM 57 CA SER A 5 -2.535 5.398 0.318 1.00 0.00 C ATOM 58 C SER A 5 -1.401 5.505 -0.695 1.00 0.00 C ATOM 59 O SER A 5 -0.879 4.496 -1.168 1.00 0.00 O ATOM 60 CB SER A 5 -2.021 5.750 1.716 1.00 0.00 C ATOM 61 OG SER A 5 -1.064 4.803 2.161 1.00 0.00 O ATOM 0 H SER A 5 -2.430 3.307 0.212 1.00 0.00 H new ATOM 0 HA SER A 5 -3.316 6.104 0.036 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.575 6.744 1.703 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.856 5.784 2.416 1.00 0.00 H new ATOM 0 HG SER A 5 -0.750 5.051 3.056 1.00 0.00 H new ATOM 67 N ILE A 6 -1.023 6.737 -1.023 1.00 0.00 N ATOM 68 CA ILE A 6 0.049 6.977 -1.981 1.00 0.00 C ATOM 69 C ILE A 6 1.271 7.584 -1.294 1.00 0.00 C ATOM 70 O ILE A 6 1.182 8.645 -0.677 1.00 0.00 O ATOM 71 CB ILE A 6 -0.408 7.921 -3.109 1.00 0.00 C ATOM 72 CG1 ILE A 6 -1.628 7.341 -3.828 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.728 8.162 -4.092 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.671 8.378 -4.181 1.00 0.00 C ATOM 0 H ILE A 6 -1.443 7.583 -0.639 1.00 0.00 H new ATOM 0 HA ILE A 6 0.314 6.010 -2.409 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.690 8.877 -2.669 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.299 6.843 -4.740 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.084 6.579 -3.196 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.389 8.831 -4.883 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.571 8.615 -3.570 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.039 7.213 -4.528 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.507 7.896 -4.688 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.028 8.860 -3.271 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.231 9.127 -4.839 1.00 0.00 H new ATOM 86 N PRO A 7 2.434 6.916 -1.392 1.00 0.00 N ATOM 87 CA PRO A 7 2.574 5.652 -2.119 1.00 0.00 C ATOM 88 C PRO A 7 2.031 4.466 -1.329 1.00 0.00 C ATOM 89 O PRO A 7 2.048 4.465 -0.098 1.00 0.00 O ATOM 90 CB PRO A 7 4.085 5.527 -2.300 1.00 0.00 C ATOM 91 CG PRO A 7 4.661 6.231 -1.121 1.00 0.00 C ATOM 92 CD PRO A 7 3.710 7.353 -0.794 1.00 0.00 C ATOM 0 HA PRO A 7 2.013 5.649 -3.053 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.396 4.483 -2.330 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.412 5.984 -3.234 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.766 5.551 -0.275 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.655 6.617 -1.346 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.618 7.499 0.282 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.047 8.299 -1.217 1.00 0.00 H new ATOM 100 N PRO A 8 1.541 3.435 -2.034 1.00 0.00 N ATOM 101 CA PRO A 8 0.990 2.232 -1.402 1.00 0.00 C ATOM 102 C PRO A 8 2.078 1.340 -0.811 1.00 0.00 C ATOM 103 O PRO A 8 2.979 0.893 -1.520 1.00 0.00 O ATOM 104 CB PRO A 8 0.286 1.522 -2.558 1.00 0.00 C ATOM 105 CG PRO A 8 1.033 1.953 -3.773 1.00 0.00 C ATOM 106 CD PRO A 8 1.487 3.363 -3.506 1.00 0.00 C ATOM 0 HA PRO A 8 0.333 2.471 -0.566 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.317 0.439 -2.436 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.765 1.806 -2.617 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.884 1.298 -3.960 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.397 1.909 -4.657 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.461 3.563 -3.953 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.791 4.094 -3.918 1.00 0.00 H new ATOM 114 N GLN A 9 1.987 1.086 0.490 1.00 0.00 N ATOM 115 CA GLN A 9 2.965 0.248 1.175 1.00 0.00 C ATOM 116 C GLN A 9 2.276 -0.875 1.945 1.00 0.00 C ATOM 117 O GLN A 9 1.091 -0.785 2.267 1.00 0.00 O ATOM 118 CB GLN A 9 3.811 1.091 2.129 1.00 0.00 C ATOM 119 CG GLN A 9 5.295 0.762 2.079 1.00 0.00 C ATOM 120 CD GLN A 9 5.935 1.156 0.762 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.724 0.507 -0.262 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.722 2.226 0.784 1.00 0.00 N ATOM 0 H GLN A 9 1.247 1.448 1.091 1.00 0.00 H new ATOM 0 HA GLN A 9 3.615 -0.198 0.422 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.673 2.145 1.889 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.449 0.946 3.147 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.805 1.275 2.894 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.432 -0.307 2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.868 2.734 1.657 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.180 2.540 -0.072 1.00 0.00 H new ATOM 131 N CYS A 10 3.028 -1.930 2.241 1.00 0.00 N ATOM 132 CA CYS A 10 2.491 -3.070 2.975 1.00 0.00 C ATOM 133 C CYS A 10 3.145 -3.191 4.347 1.00 0.00 C ATOM 134 O CYS A 10 3.862 -4.153 4.622 1.00 0.00 O ATOM 135 CB CYS A 10 2.701 -4.361 2.182 1.00 0.00 C ATOM 136 SG CYS A 10 1.334 -4.769 1.049 1.00 0.00 S ATOM 0 H CYS A 10 4.011 -2.019 1.984 1.00 0.00 H new ATOM 0 HA CYS A 10 1.422 -2.908 3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.623 -4.275 1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.838 -5.186 2.881 1.00 0.00 H new ATOM 141 N TYR A 11 2.892 -2.208 5.203 1.00 0.00 N ATOM 142 CA TYR A 11 3.456 -2.201 6.548 1.00 0.00 C ATOM 143 C TYR A 11 2.389 -2.532 7.587 1.00 0.00 C ATOM 144 O TYR A 11 2.691 -2.433 8.795 1.00 0.00 O ATOM 145 CB TYR A 11 4.081 -0.840 6.856 1.00 0.00 C ATOM 146 CG TYR A 11 5.590 -0.826 6.743 1.00 0.00 C ATOM 147 CD1 TYR A 11 6.376 -1.587 7.598 1.00 0.00 C ATOM 148 CD2 TYR A 11 6.226 -0.055 5.779 1.00 0.00 C ATOM 149 CE1 TYR A 11 7.754 -1.579 7.498 1.00 0.00 C ATOM 150 CE2 TYR A 11 7.604 -0.040 5.673 1.00 0.00 C ATOM 151 CZ TYR A 11 8.363 -0.803 6.533 1.00 0.00 C ATOM 152 OH TYR A 11 9.735 -0.792 6.430 1.00 0.00 O ATOM 153 OXT TYR A 11 1.261 -2.884 7.184 1.00 0.00 O ATOM 0 H TYR A 11 2.300 -1.405 4.990 1.00 0.00 H new ATOM 0 HA TYR A 11 4.231 -2.966 6.593 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.667 -0.097 6.174 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.798 -0.540 7.865 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.902 -2.196 8.354 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.634 0.543 5.101 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.351 -2.177 8.171 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.084 0.567 4.919 1.00 0.00 H new ATOM 0 HH TYR A 11 10.003 -0.196 5.700 1.00 0.00 H new TER 163 TYR A 11