USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 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= -0.409 K(o=-0.41,f=-3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -149:sc= -0.0358 (180deg=-0.779) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.574 1.150 -0.898 1.00 0.00 N HETATM 2 CA PCA A 1 2.761 0.640 -0.238 1.00 0.00 C HETATM 3 CB PCA A 1 2.594 1.038 1.241 1.00 0.00 C HETATM 4 CG PCA A 1 1.084 1.277 1.384 1.00 0.00 C HETATM 5 CD PCA A 1 0.623 1.509 -0.042 1.00 0.00 C HETATM 6 OE PCA A 1 -0.444 2.046 -0.331 1.00 0.00 O HETATM 7 C PCA A 1 2.890 -0.877 -0.412 1.00 0.00 C HETATM 8 O PCA A 1 1.893 -1.589 -0.324 1.00 0.00 O HETATM 0 H2 PCA A 1 1.516 2.179 -0.761 1.00 0.00 H new HETATM 0 HA PCA A 1 3.676 1.053 -0.663 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.940 0.250 1.910 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.166 1.934 1.482 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.583 0.419 1.833 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.873 2.138 2.019 1.00 0.00 H new ATOM 15 N PRO A 2 4.143 -1.336 -0.676 1.00 0.00 N ATOM 16 CA PRO A 2 4.394 -2.752 -0.880 1.00 0.00 C ATOM 17 C PRO A 2 4.358 -3.511 0.448 1.00 0.00 C ATOM 18 O PRO A 2 5.185 -4.390 0.687 1.00 0.00 O ATOM 19 CB PRO A 2 5.750 -2.817 -1.564 1.00 0.00 C ATOM 20 CG PRO A 2 6.415 -1.476 -1.301 1.00 0.00 C ATOM 21 CD PRO A 2 5.350 -0.521 -0.787 1.00 0.00 C ATOM 0 HA PRO A 2 3.630 -3.231 -1.493 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.350 -3.635 -1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.640 -2.995 -2.634 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.216 -1.584 -0.570 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.867 -1.088 -2.214 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.631 -0.096 0.177 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.203 0.314 -1.472 1.00 0.00 H new ATOM 29 N ASP A 3 3.392 -3.145 1.277 1.00 0.00 N ATOM 30 CA ASP A 3 3.237 -3.780 2.575 1.00 0.00 C ATOM 31 C ASP A 3 2.345 -5.015 2.430 1.00 0.00 C ATOM 32 O ASP A 3 1.287 -4.951 1.807 1.00 0.00 O ATOM 33 CB ASP A 3 2.575 -2.834 3.576 1.00 0.00 C ATOM 34 CG ASP A 3 3.517 -2.240 4.627 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.394 -1.423 4.309 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.321 -2.656 5.831 1.00 0.00 O ATOM 0 H ASP A 3 2.708 -2.416 1.075 1.00 0.00 H new ATOM 0 HA ASP A 3 4.228 -4.051 2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.107 -2.017 3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.777 -3.372 4.088 1.00 0.00 H new ATOM 42 N PRO A 4 2.817 -6.139 3.031 1.00 0.00 N ATOM 43 CA PRO A 4 2.074 -7.386 2.976 1.00 0.00 C ATOM 44 C PRO A 4 0.868 -7.348 3.916 1.00 0.00 C ATOM 45 O PRO A 4 -0.146 -7.996 3.657 1.00 0.00 O ATOM 46 CB PRO A 4 3.082 -8.463 3.346 1.00 0.00 C ATOM 47 CG PRO A 4 4.224 -7.742 4.044 1.00 0.00 C ATOM 48 CD PRO A 4 4.067 -6.253 3.778 1.00 0.00 C ATOM 0 HA PRO A 4 1.650 -7.579 1.991 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.633 -9.210 4.001 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.436 -8.988 2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.204 -7.943 5.115 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.185 -8.097 3.671 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.025 -5.687 4.709 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.908 -5.862 3.205 1.00 0.00 H new ATOM 56 N ASN A 5 1.018 -6.584 4.987 1.00 0.00 N ATOM 57 CA ASN A 5 -0.048 -6.453 5.968 1.00 0.00 C ATOM 58 C ASN A 5 -1.201 -5.656 5.357 1.00 0.00 C ATOM 59 O ASN A 5 -2.362 -6.046 5.477 1.00 0.00 O ATOM 60 CB ASN A 5 0.438 -5.705 7.212 1.00 0.00 C ATOM 61 CG ASN A 5 0.228 -6.546 8.473 1.00 0.00 C ATOM 62 OD1 ASN A 5 -0.380 -7.603 8.451 1.00 0.00 O ATOM 63 ND2 ASN A 5 0.766 -6.019 9.570 1.00 0.00 N ATOM 0 H ASN A 5 1.860 -6.049 5.198 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.371 -7.455 6.253 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.495 -5.461 7.105 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.099 -4.761 7.306 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.682 -6.505 10.463 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.262 -5.129 9.518 1.00 0.00 H new ATOM 70 N ALA A 6 -0.843 -4.553 4.716 1.00 0.00 N ATOM 71 CA ALA A 6 -1.835 -3.697 4.087 1.00 0.00 C ATOM 72 C ALA A 6 -2.322 -4.355 2.794 1.00 0.00 C ATOM 73 O ALA A 6 -3.415 -4.056 2.315 1.00 0.00 O ATOM 74 CB ALA A 6 -1.234 -2.312 3.844 1.00 0.00 C ATOM 0 H ALA A 6 0.120 -4.232 4.619 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.699 -3.568 4.739 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.978 -1.670 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.929 -1.876 4.795 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.366 -2.402 3.191 1.00 0.00 H new ATOM 80 N PHE A 7 -1.488 -5.239 2.266 1.00 0.00 N ATOM 81 CA PHE A 7 -1.821 -5.941 1.038 1.00 0.00 C ATOM 82 C PHE A 7 -3.037 -6.847 1.237 1.00 0.00 C ATOM 83 O PHE A 7 -3.772 -7.123 0.290 1.00 0.00 O ATOM 84 CB PHE A 7 -0.611 -6.804 0.675 1.00 0.00 C ATOM 85 CG PHE A 7 -0.895 -7.852 -0.403 1.00 0.00 C ATOM 86 CD1 PHE A 7 -0.971 -7.482 -1.709 1.00 0.00 C ATOM 87 CD2 PHE A 7 -1.073 -9.154 -0.053 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.235 -8.456 -2.709 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.337 -10.128 -1.053 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.413 -9.758 -2.360 1.00 0.00 C ATOM 0 H PHE A 7 -0.583 -5.485 2.666 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.060 -5.224 0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.196 -6.155 0.333 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.255 -7.309 1.573 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.831 -6.448 -1.986 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.014 -9.447 0.985 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.294 -8.162 -3.747 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.477 -11.162 -0.776 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.615 -10.498 -3.120 1.00 0.00 H new ATOM 100 N TYR A 8 -3.213 -7.285 2.476 1.00 0.00 N ATOM 101 CA TYR A 8 -4.327 -8.155 2.810 1.00 0.00 C ATOM 102 C TYR A 8 -5.638 -7.368 2.870 1.00 0.00 C ATOM 103 O TYR A 8 -6.713 -7.929 2.665 1.00 0.00 O ATOM 104 CB TYR A 8 -4.020 -8.717 4.200 1.00 0.00 C ATOM 105 CG TYR A 8 -4.625 -10.098 4.460 1.00 0.00 C ATOM 106 CD1 TYR A 8 -3.990 -11.229 3.991 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.806 -10.212 5.166 1.00 0.00 C ATOM 108 CE1 TYR A 8 -4.559 -12.530 4.236 1.00 0.00 C ATOM 109 CE2 TYR A 8 -6.375 -11.512 5.410 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.723 -12.606 4.934 1.00 0.00 C ATOM 111 OH TYR A 8 -6.261 -13.834 5.165 1.00 0.00 O ATOM 0 H TYR A 8 -2.603 -7.053 3.260 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.443 -8.936 2.059 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.939 -8.776 4.326 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.392 -8.021 4.952 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.066 -11.139 3.440 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.303 -9.327 5.535 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.072 -13.423 3.874 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.299 -11.616 5.959 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.092 -13.736 5.676 1.00 0.00 H new ATOM 121 N GLY A 9 -5.505 -6.081 3.152 1.00 0.00 N ATOM 122 CA GLY A 9 -6.666 -5.210 3.241 1.00 0.00 C ATOM 123 C GLY A 9 -7.214 -4.883 1.850 1.00 0.00 C ATOM 124 O GLY A 9 -8.373 -4.494 1.711 1.00 0.00 O ATOM 0 H GLY A 9 -4.611 -5.619 3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.441 -5.691 3.837 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.395 -4.288 3.755 1.00 0.00 H new ATOM 128 N LEU A 10 -6.355 -5.053 0.855 1.00 0.00 N ATOM 129 CA LEU A 10 -6.739 -4.781 -0.519 1.00 0.00 C ATOM 130 C LEU A 10 -7.971 -5.615 -0.876 1.00 0.00 C ATOM 131 O LEU A 10 -8.694 -5.290 -1.815 1.00 0.00 O ATOM 132 CB LEU A 10 -5.553 -5.002 -1.460 1.00 0.00 C ATOM 133 CG LEU A 10 -5.695 -4.418 -2.868 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.346 -3.926 -3.395 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.348 -5.425 -3.816 1.00 0.00 C ATOM 0 H LEU A 10 -5.395 -5.376 0.974 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.019 -3.734 -0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.664 -4.573 -0.998 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.380 -6.075 -1.549 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.355 -3.552 -2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.474 -3.516 -4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.957 -3.152 -2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.644 -4.759 -3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.437 -4.985 -4.809 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.734 -6.324 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.339 -5.685 -3.444 1.00 0.00 H new ATOM 147 N MET A 11 -8.170 -6.675 -0.106 1.00 0.00 N ATOM 148 CA MET A 11 -9.302 -7.559 -0.329 1.00 0.00 C ATOM 149 C MET A 11 -10.551 -7.040 0.384 1.00 0.00 C ATOM 150 O MET A 11 -10.456 -6.427 1.447 1.00 0.00 O ATOM 151 CB MET A 11 -8.965 -8.960 0.187 1.00 0.00 C ATOM 152 CG MET A 11 -9.711 -10.032 -0.610 1.00 0.00 C ATOM 153 SD MET A 11 -11.325 -10.309 0.101 1.00 0.00 S ATOM 154 CE MET A 11 -12.344 -9.494 -1.118 1.00 0.00 C ATOM 0 H MET A 11 -7.567 -6.942 0.672 1.00 0.00 H new ATOM 0 HA MET A 11 -9.506 -7.595 -1.399 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.891 -9.130 0.114 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.229 -9.036 1.242 1.00 0.00 H new ATOM 0 HG2 MET A 11 -9.811 -9.720 -1.650 1.00 0.00 H new ATOM 0 HG3 MET A 11 -9.140 -10.961 -0.609 1.00 0.00 H new ATOM 0 HE1 MET A 11 -13.231 -9.084 -0.635 1.00 0.00 H new ATOM 0 HE2 MET A 11 -11.779 -8.687 -1.584 1.00 0.00 H new ATOM 0 HE3 MET A 11 -12.646 -10.213 -1.880 1.00 0.00 H new TER 164 MET A 11