USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 66 hydrogens (2 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 Single : A 1 CYS N :NH3+ 152:sc= 0.0265 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.134 X(o=-0.13,f=0.19) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0398 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.699 0.616 0.492 1.00 0.00 N ATOM 2 CA CYS A 1 2.837 -0.319 1.207 1.00 0.00 C ATOM 3 C CYS A 1 3.038 -1.714 0.682 1.00 0.00 C ATOM 4 O CYS A 1 3.000 -1.935 -0.529 1.00 0.00 O ATOM 5 CB CYS A 1 1.369 0.054 1.042 1.00 0.00 C ATOM 6 SG CYS A 1 0.872 1.644 1.774 1.00 0.00 S ATOM 0 H1 CYS A 1 3.261 1.559 0.489 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.624 0.666 0.964 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.827 0.290 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 1 3.103 -0.272 2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.136 0.077 -0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.761 -0.735 1.485 1.00 0.00 H new ATOM 13 N TYR A 2 3.263 -2.649 1.570 1.00 0.00 N ATOM 14 CA TYR A 2 3.405 -4.032 1.198 1.00 0.00 C ATOM 15 C TYR A 2 2.027 -4.688 1.217 1.00 0.00 C ATOM 16 O TYR A 2 1.762 -5.652 0.482 1.00 0.00 O ATOM 17 CB TYR A 2 4.384 -4.744 2.153 1.00 0.00 C ATOM 18 CG TYR A 2 4.576 -6.220 1.870 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.203 -6.647 0.712 1.00 0.00 C ATOM 20 CD2 TYR A 2 4.131 -7.183 2.761 1.00 0.00 C ATOM 21 CE1 TYR A 2 5.378 -7.985 0.447 1.00 0.00 C ATOM 22 CE2 TYR A 2 4.304 -8.527 2.502 1.00 0.00 C ATOM 23 CZ TYR A 2 4.927 -8.921 1.347 1.00 0.00 C ATOM 24 OH TYR A 2 5.090 -10.258 1.085 1.00 0.00 O ATOM 0 H TYR A 2 3.353 -2.472 2.571 1.00 0.00 H new ATOM 0 HA TYR A 2 3.819 -4.110 0.193 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.353 -4.247 2.097 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.024 -4.627 3.175 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.562 -5.915 0.003 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.641 -6.877 3.673 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.867 -8.299 -0.463 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.950 -9.265 3.206 1.00 0.00 H new ATOM 0 HH TYR A 2 4.717 -10.784 1.823 1.00 0.00 H new ATOM 34 N ILE A 3 1.145 -4.140 2.035 1.00 0.00 N ATOM 35 CA ILE A 3 -0.213 -4.628 2.108 1.00 0.00 C ATOM 36 C ILE A 3 -0.998 -4.193 0.885 1.00 0.00 C ATOM 37 O ILE A 3 -0.761 -3.103 0.336 1.00 0.00 O ATOM 38 CB ILE A 3 -0.941 -4.162 3.380 1.00 0.00 C ATOM 39 CG1 ILE A 3 -1.073 -2.639 3.431 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.215 -4.685 4.610 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.893 -2.162 4.589 1.00 0.00 C ATOM 0 H ILE A 3 1.349 -3.357 2.656 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.153 -5.716 2.143 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.952 -4.570 3.363 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.079 -2.195 3.489 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.525 -2.288 2.503 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.735 -4.352 5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.195 -5.775 4.585 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.806 -4.304 4.619 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.950 -1.074 4.571 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.898 -2.579 4.520 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.429 -2.485 5.521 1.00 0.00 H new ATOM 53 N GLN A 4 -1.931 -5.021 0.461 1.00 0.00 N ATOM 54 CA GLN A 4 -2.734 -4.721 -0.698 1.00 0.00 C ATOM 55 C GLN A 4 -3.786 -3.673 -0.356 1.00 0.00 C ATOM 56 O GLN A 4 -4.289 -2.944 -1.221 1.00 0.00 O ATOM 57 CB GLN A 4 -3.356 -6.003 -1.264 1.00 0.00 C ATOM 58 CG GLN A 4 -4.190 -5.783 -2.507 1.00 0.00 C ATOM 59 CD GLN A 4 -3.390 -5.211 -3.662 1.00 0.00 C ATOM 60 OE1 GLN A 4 -3.258 -3.991 -3.811 1.00 0.00 O ATOM 61 NE2 GLN A 4 -2.879 -6.060 -4.490 1.00 0.00 N ATOM 0 H GLN A 4 -2.150 -5.912 0.908 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.098 -4.300 -1.476 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.560 -6.711 -1.493 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.979 -6.462 -0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.633 -6.730 -2.813 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.012 -5.107 -2.272 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.006 -7.061 -4.338 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.348 -5.730 -5.296 1.00 0.00 H new ATOM 70 N GLY A 5 -4.037 -3.552 0.912 1.00 0.00 N ATOM 71 CA GLY A 5 -4.999 -2.602 1.436 1.00 0.00 C ATOM 72 C GLY A 5 -4.423 -1.211 1.533 1.00 0.00 C ATOM 73 O GLY A 5 -4.526 -0.539 2.570 1.00 0.00 O ATOM 0 H GLY A 5 -3.579 -4.113 1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.880 -2.586 0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.330 -2.927 2.422 1.00 0.00 H new ATOM 77 N CYS A 6 -3.823 -0.791 0.465 1.00 0.00 N ATOM 78 CA CYS A 6 -3.206 0.483 0.353 1.00 0.00 C ATOM 79 C CYS A 6 -3.154 0.856 -1.110 1.00 0.00 C ATOM 80 O CYS A 6 -2.347 0.308 -1.885 1.00 0.00 O ATOM 81 CB CYS A 6 -1.795 0.453 0.951 1.00 0.00 C ATOM 82 SG CYS A 6 -0.897 2.044 0.869 1.00 0.00 S ATOM 0 H CYS A 6 -3.749 -1.352 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.782 1.225 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.863 0.143 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.211 -0.306 0.431 1.00 0.00 H new ATOM 87 N THR A 7 -4.057 1.695 -1.508 1.00 0.00 N ATOM 88 CA THR A 7 -4.118 2.174 -2.849 1.00 0.00 C ATOM 89 C THR A 7 -3.557 3.592 -2.921 1.00 0.00 C ATOM 90 O THR A 7 -3.640 4.349 -1.945 1.00 0.00 O ATOM 91 CB THR A 7 -5.571 2.137 -3.341 1.00 0.00 C ATOM 92 OG1 THR A 7 -6.439 2.568 -2.273 1.00 0.00 O ATOM 93 CG2 THR A 7 -5.961 0.735 -3.779 1.00 0.00 C ATOM 0 H THR A 7 -4.784 2.072 -0.899 1.00 0.00 H new ATOM 0 HA THR A 7 -3.515 1.535 -3.493 1.00 0.00 H new ATOM 0 HB THR A 7 -5.669 2.802 -4.199 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.370 2.549 -2.580 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.995 0.736 -4.123 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.309 0.413 -4.591 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.859 0.049 -2.938 1.00 0.00 H new ATOM 101 N LEU A 8 -2.939 3.933 -4.023 1.00 0.00 N ATOM 102 CA LEU A 8 -2.394 5.265 -4.202 1.00 0.00 C ATOM 103 C LEU A 8 -3.125 5.973 -5.318 1.00 0.00 C ATOM 104 O LEU A 8 -2.853 5.746 -6.507 1.00 0.00 O ATOM 105 CB LEU A 8 -0.866 5.264 -4.473 1.00 0.00 C ATOM 106 CG LEU A 8 0.077 4.878 -3.310 1.00 0.00 C ATOM 107 CD1 LEU A 8 -0.041 3.413 -2.937 1.00 0.00 C ATOM 108 CD2 LEU A 8 1.516 5.227 -3.653 1.00 0.00 C ATOM 0 H LEU A 8 -2.798 3.307 -4.816 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.542 5.800 -3.264 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.674 4.580 -5.300 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.586 6.261 -4.813 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.231 5.457 -2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.641 3.191 -2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.064 3.197 -2.628 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.215 2.796 -3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.166 4.948 -2.823 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.818 4.684 -4.549 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.597 6.299 -3.833 1.00 0.00 H new ATOM 120 N SER A 9 -4.063 6.796 -4.952 1.00 0.00 N ATOM 121 CA SER A 9 -4.851 7.504 -5.916 1.00 0.00 C ATOM 122 C SER A 9 -4.274 8.904 -6.145 1.00 0.00 C ATOM 123 O SER A 9 -4.560 9.834 -5.397 1.00 0.00 O ATOM 124 CB SER A 9 -6.292 7.578 -5.425 1.00 0.00 C ATOM 125 OG SER A 9 -6.755 6.279 -5.065 1.00 0.00 O ATOM 0 H SER A 9 -4.302 6.995 -3.981 1.00 0.00 H new ATOM 0 HA SER A 9 -4.830 6.976 -6.869 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.358 8.247 -4.567 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.929 7.996 -6.205 1.00 0.00 H new ATOM 0 HG SER A 9 -7.681 6.338 -4.749 1.00 0.00 H new HETATM 131 N NH2 A 10 -3.438 9.042 -7.147 1.00 0.00 N TER 134 NH2 A 10