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= -0.099 K(o=-0.099,f=-1.9!) 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 2.308 1.365 -1.388 1.00 0.00 N HETATM 2 CA PCA A 1 2.801 0.706 -0.193 1.00 0.00 C HETATM 3 CB PCA A 1 1.802 1.092 0.914 1.00 0.00 C HETATM 4 CG PCA A 1 0.543 1.505 0.140 1.00 0.00 C HETATM 5 CD PCA A 1 1.065 1.818 -1.250 1.00 0.00 C HETATM 6 OE PCA A 1 0.442 2.482 -2.076 1.00 0.00 O HETATM 7 C PCA A 1 2.885 -0.812 -0.386 1.00 0.00 C HETATM 8 O PCA A 1 1.872 -1.499 -0.270 1.00 0.00 O HETATM 0 H2 PCA A 1 2.263 2.391 -1.225 1.00 0.00 H new HETATM 0 HA PCA A 1 3.815 1.016 0.058 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.604 0.255 1.584 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.181 1.909 1.528 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -0.196 0.704 0.120 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.061 2.372 0.592 1.00 0.00 H new ATOM 15 N PRO A 2 4.116 -1.300 -0.697 1.00 0.00 N ATOM 16 CA PRO A 2 4.322 -2.720 -0.922 1.00 0.00 C ATOM 17 C PRO A 2 4.312 -3.492 0.399 1.00 0.00 C ATOM 18 O PRO A 2 5.149 -4.367 0.617 1.00 0.00 O ATOM 19 CB PRO A 2 5.651 -2.813 -1.654 1.00 0.00 C ATOM 20 CG PRO A 2 6.359 -1.492 -1.402 1.00 0.00 C ATOM 21 CD PRO A 2 5.338 -0.515 -0.843 1.00 0.00 C ATOM 0 HA PRO A 2 3.525 -3.173 -1.512 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.243 -3.650 -1.284 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.499 -2.977 -2.721 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.182 -1.628 -0.700 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.789 -1.107 -2.327 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.663 -0.107 0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.188 0.330 -1.516 1.00 0.00 H new ATOM 29 N ASP A 3 3.357 -3.140 1.246 1.00 0.00 N ATOM 30 CA ASP A 3 3.227 -3.788 2.541 1.00 0.00 C ATOM 31 C ASP A 3 2.332 -5.020 2.401 1.00 0.00 C ATOM 32 O ASP A 3 1.262 -4.949 1.797 1.00 0.00 O ATOM 33 CB ASP A 3 2.586 -2.851 3.564 1.00 0.00 C ATOM 34 CG ASP A 3 3.551 -2.260 4.595 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.130 -1.183 4.384 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.702 -2.963 5.666 1.00 0.00 O ATOM 0 H ASP A 3 2.665 -2.414 1.061 1.00 0.00 H new ATOM 0 HA ASP A 3 4.225 -4.064 2.882 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.102 -2.033 3.031 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.803 -3.395 4.092 1.00 0.00 H new ATOM 42 N PRO A 4 2.813 -6.150 2.984 1.00 0.00 N ATOM 43 CA PRO A 4 2.068 -7.397 2.930 1.00 0.00 C ATOM 44 C PRO A 4 0.879 -7.365 3.893 1.00 0.00 C ATOM 45 O PRO A 4 -0.140 -8.010 3.647 1.00 0.00 O ATOM 46 CB PRO A 4 3.082 -8.476 3.273 1.00 0.00 C ATOM 47 CG PRO A 4 4.236 -7.762 3.956 1.00 0.00 C ATOM 48 CD PRO A 4 4.076 -6.272 3.707 1.00 0.00 C ATOM 0 HA PRO A 4 1.626 -7.582 1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.645 -9.228 3.930 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.420 -8.994 2.375 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.235 -7.972 5.026 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.189 -8.114 3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.052 -5.715 4.643 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.907 -5.877 3.122 1.00 0.00 H new ATOM 56 N ASN A 5 1.048 -6.610 4.968 1.00 0.00 N ATOM 57 CA ASN A 5 0.002 -6.487 5.969 1.00 0.00 C ATOM 58 C ASN A 5 -1.163 -5.684 5.385 1.00 0.00 C ATOM 59 O ASN A 5 -2.321 -6.075 5.523 1.00 0.00 O ATOM 60 CB ASN A 5 0.509 -5.750 7.209 1.00 0.00 C ATOM 61 CG ASN A 5 1.589 -6.563 7.926 1.00 0.00 C ATOM 62 OD1 ASN A 5 2.559 -7.012 7.337 1.00 0.00 O ATOM 63 ND2 ASN A 5 1.368 -6.728 9.227 1.00 0.00 N ATOM 0 H ASN A 5 1.894 -6.077 5.168 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.314 -7.491 6.252 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.911 -4.779 6.920 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.321 -5.562 7.889 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.031 -7.257 9.794 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.536 -6.326 9.658 1.00 0.00 H new ATOM 70 N ALA A 6 -0.815 -4.576 4.748 1.00 0.00 N ATOM 71 CA ALA A 6 -1.818 -3.714 4.144 1.00 0.00 C ATOM 72 C ALA A 6 -2.329 -4.361 2.854 1.00 0.00 C ATOM 73 O ALA A 6 -3.430 -4.057 2.398 1.00 0.00 O ATOM 74 CB ALA A 6 -1.220 -2.326 3.903 1.00 0.00 C ATOM 0 H ALA A 6 0.147 -4.255 4.637 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.671 -3.590 4.812 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.972 -1.680 3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.898 -1.899 4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.363 -2.410 3.234 1.00 0.00 H new ATOM 80 N PHE A 7 -1.505 -5.240 2.303 1.00 0.00 N ATOM 81 CA PHE A 7 -1.860 -5.931 1.076 1.00 0.00 C ATOM 82 C PHE A 7 -3.073 -6.839 1.289 1.00 0.00 C ATOM 83 O PHE A 7 -3.825 -7.107 0.352 1.00 0.00 O ATOM 84 CB PHE A 7 -0.658 -6.791 0.683 1.00 0.00 C ATOM 85 CG PHE A 7 -0.962 -7.831 -0.398 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.194 -7.432 -1.678 1.00 0.00 C ATOM 87 CD2 PHE A 7 -1.001 -9.152 -0.080 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.477 -8.396 -2.681 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.282 -10.116 -1.083 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.515 -9.718 -2.363 1.00 0.00 C ATOM 0 H PHE A 7 -0.592 -5.489 2.684 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.113 -5.207 0.302 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.142 -6.140 0.331 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.285 -7.303 1.570 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.163 -6.382 -1.931 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.818 -9.468 0.936 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.662 -8.080 -3.697 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.311 -11.166 -0.830 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.730 -10.451 -3.126 1.00 0.00 H new ATOM 100 N TYR A 8 -3.227 -7.288 2.527 1.00 0.00 N ATOM 101 CA TYR A 8 -4.336 -8.159 2.875 1.00 0.00 C ATOM 102 C TYR A 8 -5.645 -7.373 2.965 1.00 0.00 C ATOM 103 O TYR A 8 -6.724 -7.932 2.774 1.00 0.00 O ATOM 104 CB TYR A 8 -4.004 -8.734 4.253 1.00 0.00 C ATOM 105 CG TYR A 8 -4.732 -10.039 4.576 1.00 0.00 C ATOM 106 CD1 TYR A 8 -6.039 -10.009 5.018 1.00 0.00 C ATOM 107 CD2 TYR A 8 -4.083 -11.247 4.424 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.725 -11.239 5.321 1.00 0.00 C ATOM 109 CE2 TYR A 8 -4.769 -12.477 4.727 1.00 0.00 C ATOM 110 CZ TYR A 8 -6.056 -12.412 5.160 1.00 0.00 C ATOM 111 OH TYR A 8 -6.704 -13.573 5.447 1.00 0.00 O ATOM 0 H TYR A 8 -2.601 -7.064 3.301 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.467 -8.933 2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.929 -8.905 4.314 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.253 -7.994 5.013 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.547 -9.064 5.137 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.060 -11.270 4.078 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.748 -11.230 5.668 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.272 -13.429 4.613 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.104 -14.331 5.285 1.00 0.00 H new ATOM 121 N GLY A 9 -5.506 -6.087 3.255 1.00 0.00 N ATOM 122 CA GLY A 9 -6.665 -5.218 3.372 1.00 0.00 C ATOM 123 C GLY A 9 -7.237 -4.878 1.994 1.00 0.00 C ATOM 124 O GLY A 9 -8.397 -4.486 1.879 1.00 0.00 O ATOM 0 H GLY A 9 -4.609 -5.627 3.412 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.430 -5.705 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.385 -4.301 3.890 1.00 0.00 H new ATOM 128 N LEU A 10 -6.397 -5.040 0.983 1.00 0.00 N ATOM 129 CA LEU A 10 -6.804 -4.756 -0.382 1.00 0.00 C ATOM 130 C LEU A 10 -7.986 -5.653 -0.754 1.00 0.00 C ATOM 131 O LEU A 10 -8.756 -5.328 -1.658 1.00 0.00 O ATOM 132 CB LEU A 10 -5.613 -4.883 -1.335 1.00 0.00 C ATOM 133 CG LEU A 10 -5.783 -4.237 -2.711 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.469 -3.623 -3.196 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.354 -5.238 -3.718 1.00 0.00 C ATOM 0 H LEU A 10 -5.435 -5.365 1.082 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.145 -3.724 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.740 -4.442 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.398 -5.942 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.503 -3.424 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.619 -3.171 -4.176 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.142 -2.859 -2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.709 -4.401 -3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.465 -4.754 -4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.677 -6.087 -3.811 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.327 -5.587 -3.373 1.00 0.00 H new ATOM 147 N MET A 11 -8.095 -6.763 -0.040 1.00 0.00 N ATOM 148 CA MET A 11 -9.171 -7.708 -0.283 1.00 0.00 C ATOM 149 C MET A 11 -10.445 -7.289 0.453 1.00 0.00 C ATOM 150 O MET A 11 -11.023 -6.246 0.155 1.00 0.00 O ATOM 151 CB MET A 11 -8.744 -9.099 0.188 1.00 0.00 C ATOM 152 CG MET A 11 -9.019 -10.151 -0.889 1.00 0.00 C ATOM 153 SD MET A 11 -10.700 -10.737 -0.754 1.00 0.00 S ATOM 154 CE MET A 11 -11.138 -10.823 -2.483 1.00 0.00 C ATOM 0 H MET A 11 -7.455 -7.029 0.708 1.00 0.00 H new ATOM 0 HA MET A 11 -9.380 -7.725 -1.353 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.682 -9.094 0.433 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.281 -9.359 1.100 1.00 0.00 H new ATOM 0 HG2 MET A 11 -8.852 -9.723 -1.878 1.00 0.00 H new ATOM 0 HG3 MET A 11 -8.325 -10.984 -0.781 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.165 -11.174 -2.581 1.00 0.00 H new ATOM 0 HE2 MET A 11 -11.049 -9.833 -2.931 1.00 0.00 H new ATOM 0 HE3 MET A 11 -10.468 -11.514 -2.994 1.00 0.00 H new TER 164 MET A 11