USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0652 X(o=-0.065,f=-0.35) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.929 1.723 -0.804 1.00 0.00 N HETATM 2 CA PCA A 1 3.516 0.816 0.164 1.00 0.00 C HETATM 3 CB PCA A 1 3.021 1.322 1.532 1.00 0.00 C HETATM 4 CG PCA A 1 1.777 2.151 1.185 1.00 0.00 C HETATM 5 CD PCA A 1 1.963 2.476 -0.285 1.00 0.00 C HETATM 6 OE PCA A 1 1.362 3.378 -0.863 1.00 0.00 O HETATM 7 C PCA A 1 3.092 -0.633 -0.099 1.00 0.00 C HETATM 8 O PCA A 1 1.994 -1.030 0.290 1.00 0.00 O HETATM 0 H2 PCA A 1 3.235 2.695 -0.599 1.00 0.00 H new HETATM 0 HA PCA A 1 4.605 0.807 0.111 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.778 0.496 2.200 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.778 1.926 2.033 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.859 1.589 1.358 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.716 3.055 1.791 1.00 0.00 H new ATOM 15 N PRO A 2 3.988 -1.395 -0.782 1.00 0.00 N ATOM 16 CA PRO A 2 3.696 -2.781 -1.110 1.00 0.00 C ATOM 17 C PRO A 2 3.825 -3.675 0.126 1.00 0.00 C ATOM 18 O PRO A 2 4.392 -4.763 0.052 1.00 0.00 O ATOM 19 CB PRO A 2 4.683 -3.141 -2.209 1.00 0.00 C ATOM 20 CG PRO A 2 5.790 -2.101 -2.133 1.00 0.00 C ATOM 21 CD PRO A 2 5.297 -0.959 -1.258 1.00 0.00 C ATOM 0 HA PRO A 2 2.671 -2.926 -1.450 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.080 -4.146 -2.063 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.201 -3.128 -3.187 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.697 -2.538 -1.715 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.041 -1.738 -3.129 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.979 -0.774 -0.428 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.223 -0.030 -1.824 1.00 0.00 H new ATOM 29 N ASP A 3 3.288 -3.182 1.232 1.00 0.00 N ATOM 30 CA ASP A 3 3.336 -3.922 2.481 1.00 0.00 C ATOM 31 C ASP A 3 2.395 -5.126 2.392 1.00 0.00 C ATOM 32 O ASP A 3 1.331 -5.042 1.781 1.00 0.00 O ATOM 33 CB ASP A 3 2.881 -3.052 3.655 1.00 0.00 C ATOM 34 CG ASP A 3 4.011 -2.480 4.512 1.00 0.00 C ATOM 35 OD1 ASP A 3 5.089 -3.082 4.633 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.748 -1.352 5.079 1.00 0.00 O ATOM 0 H ASP A 3 2.817 -2.279 1.289 1.00 0.00 H new ATOM 0 HA ASP A 3 4.366 -4.239 2.645 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.286 -2.225 3.266 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.225 -3.644 4.293 1.00 0.00 H new ATOM 42 N PRO A 4 2.833 -6.245 3.027 1.00 0.00 N ATOM 43 CA PRO A 4 2.042 -7.464 3.025 1.00 0.00 C ATOM 44 C PRO A 4 0.851 -7.347 3.978 1.00 0.00 C ATOM 45 O PRO A 4 -0.179 -7.987 3.773 1.00 0.00 O ATOM 46 CB PRO A 4 3.014 -8.564 3.420 1.00 0.00 C ATOM 47 CG PRO A 4 4.191 -7.864 4.078 1.00 0.00 C ATOM 48 CD PRO A 4 4.087 -6.381 3.761 1.00 0.00 C ATOM 0 HA PRO A 4 1.596 -7.675 2.053 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.547 -9.270 4.106 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.336 -9.133 2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.178 -8.026 5.156 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.132 -8.269 3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.080 -5.781 4.671 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.934 -6.044 3.164 1.00 0.00 H new ATOM 56 N ASN A 5 1.032 -6.525 5.002 1.00 0.00 N ATOM 57 CA ASN A 5 -0.014 -6.316 5.988 1.00 0.00 C ATOM 58 C ASN A 5 -1.157 -5.521 5.352 1.00 0.00 C ATOM 59 O ASN A 5 -2.324 -5.881 5.496 1.00 0.00 O ATOM 60 CB ASN A 5 0.508 -5.516 7.183 1.00 0.00 C ATOM 61 CG ASN A 5 0.634 -6.405 8.423 1.00 0.00 C ATOM 62 OD1 ASN A 5 -0.239 -7.193 8.745 1.00 0.00 O ATOM 63 ND2 ASN A 5 1.767 -6.233 9.098 1.00 0.00 N ATOM 0 H ASN A 5 1.888 -5.996 5.170 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.356 -7.293 6.329 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.479 -5.084 6.940 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.167 -4.686 7.393 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.946 -6.779 9.941 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.457 -5.555 8.773 1.00 0.00 H new ATOM 70 N ALA A 6 -0.781 -4.455 4.660 1.00 0.00 N ATOM 71 CA ALA A 6 -1.760 -3.608 4.001 1.00 0.00 C ATOM 72 C ALA A 6 -2.272 -4.311 2.743 1.00 0.00 C ATOM 73 O ALA A 6 -3.362 -4.008 2.259 1.00 0.00 O ATOM 74 CB ALA A 6 -1.132 -2.247 3.693 1.00 0.00 C ATOM 0 H ALA A 6 0.188 -4.159 4.542 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.616 -3.433 4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.866 -1.611 3.198 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.811 -1.776 4.622 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.271 -2.383 3.039 1.00 0.00 H new ATOM 80 N PHE A 7 -1.464 -5.237 2.249 1.00 0.00 N ATOM 81 CA PHE A 7 -1.821 -5.985 1.057 1.00 0.00 C ATOM 82 C PHE A 7 -3.052 -6.860 1.307 1.00 0.00 C ATOM 83 O PHE A 7 -3.799 -7.167 0.380 1.00 0.00 O ATOM 84 CB PHE A 7 -0.631 -6.885 0.719 1.00 0.00 C ATOM 85 CG PHE A 7 -0.939 -7.960 -0.326 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.551 -9.115 0.048 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.602 -7.759 -1.628 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.838 -10.112 -0.921 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.889 -8.756 -2.597 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.501 -9.912 -2.224 1.00 0.00 C ATOM 0 H PHE A 7 -0.562 -5.486 2.654 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.055 -5.298 0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.189 -6.265 0.356 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.284 -7.369 1.632 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.819 -9.274 1.082 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.116 -6.841 -1.925 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.324 -11.030 -0.624 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.621 -8.596 -3.631 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.719 -10.670 -2.961 1.00 0.00 H new ATOM 100 N TYR A 8 -3.224 -7.236 2.566 1.00 0.00 N ATOM 101 CA TYR A 8 -4.350 -8.070 2.951 1.00 0.00 C ATOM 102 C TYR A 8 -5.647 -7.259 2.983 1.00 0.00 C ATOM 103 O TYR A 8 -6.733 -7.809 2.811 1.00 0.00 O ATOM 104 CB TYR A 8 -4.041 -8.572 4.362 1.00 0.00 C ATOM 105 CG TYR A 8 -5.150 -9.430 4.975 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.289 -10.750 4.598 1.00 0.00 C ATOM 107 CD2 TYR A 8 -6.012 -8.884 5.904 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.332 -11.558 5.174 1.00 0.00 C ATOM 109 CE2 TYR A 8 -7.056 -9.691 6.479 1.00 0.00 C ATOM 110 CZ TYR A 8 -7.164 -10.988 6.086 1.00 0.00 C ATOM 111 OH TYR A 8 -8.150 -11.751 6.631 1.00 0.00 O ATOM 0 H TYR A 8 -2.602 -6.978 3.333 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.486 -8.884 2.239 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.119 -9.153 4.336 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.859 -7.714 5.010 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.615 -11.177 3.870 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.903 -7.851 6.200 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.451 -12.593 4.888 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.738 -9.276 7.206 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.666 -11.213 7.267 1.00 0.00 H new ATOM 121 N GLY A 9 -5.489 -5.961 3.205 1.00 0.00 N ATOM 122 CA GLY A 9 -6.634 -5.068 3.263 1.00 0.00 C ATOM 123 C GLY A 9 -7.187 -4.794 1.863 1.00 0.00 C ATOM 124 O GLY A 9 -8.340 -4.393 1.714 1.00 0.00 O ATOM 0 H GLY A 9 -4.586 -5.508 3.347 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.413 -5.509 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.344 -4.129 3.734 1.00 0.00 H new ATOM 128 N LEU A 10 -6.338 -5.021 0.871 1.00 0.00 N ATOM 129 CA LEU A 10 -6.726 -4.804 -0.511 1.00 0.00 C ATOM 130 C LEU A 10 -7.938 -5.679 -0.841 1.00 0.00 C ATOM 131 O LEU A 10 -8.692 -5.380 -1.765 1.00 0.00 O ATOM 132 CB LEU A 10 -5.534 -5.028 -1.445 1.00 0.00 C ATOM 133 CG LEU A 10 -5.715 -4.556 -2.888 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.452 -3.862 -3.401 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.143 -5.713 -3.795 1.00 0.00 C ATOM 0 H LEU A 10 -5.382 -5.353 0.998 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.030 -3.768 -0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.667 -4.519 -1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.303 -6.093 -1.458 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.517 -3.819 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.608 -3.536 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.233 -2.997 -2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.614 -4.558 -3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.265 -5.350 -4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.381 -6.492 -3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.089 -6.122 -3.441 1.00 0.00 H new ATOM 147 N MET A 11 -8.085 -6.743 -0.066 1.00 0.00 N ATOM 148 CA MET A 11 -9.192 -7.664 -0.263 1.00 0.00 C ATOM 149 C MET A 11 -10.414 -7.237 0.553 1.00 0.00 C ATOM 150 O MET A 11 -11.506 -7.774 0.372 1.00 0.00 O ATOM 151 CB MET A 11 -8.765 -9.073 0.155 1.00 0.00 C ATOM 152 CG MET A 11 -9.073 -10.089 -0.946 1.00 0.00 C ATOM 153 SD MET A 11 -10.478 -11.087 -0.481 1.00 0.00 S ATOM 154 CE MET A 11 -11.582 -10.717 -1.834 1.00 0.00 C ATOM 0 H MET A 11 -7.457 -6.988 0.699 1.00 0.00 H new ATOM 0 HA MET A 11 -9.463 -7.655 -1.319 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.698 -9.083 0.375 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.282 -9.357 1.071 1.00 0.00 H new ATOM 0 HG2 MET A 11 -9.279 -9.571 -1.883 1.00 0.00 H new ATOM 0 HG3 MET A 11 -8.205 -10.726 -1.118 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.516 -11.262 -1.701 1.00 0.00 H new ATOM 0 HE2 MET A 11 -11.786 -9.647 -1.854 1.00 0.00 H new ATOM 0 HE3 MET A 11 -11.118 -11.016 -2.774 1.00 0.00 H new TER 164 MET A 11