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= -4.09! (180deg=-4.09!) USER MOD Single : A 5 ASN : amide:sc= -0.0285 K(o=-0.028,f=-0.83) 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 1.081 0.159 -0.211 1.00 0.00 N HETATM 2 CA PCA A 1 0.821 -0.988 -1.060 1.00 0.00 C HETATM 3 CB PCA A 1 0.639 -0.402 -2.473 1.00 0.00 C HETATM 4 CG PCA A 1 1.330 0.966 -2.391 1.00 0.00 C HETATM 5 CD PCA A 1 1.369 1.258 -0.903 1.00 0.00 C HETATM 6 OE PCA A 1 1.548 2.380 -0.435 1.00 0.00 O HETATM 7 C PCA A 1 1.972 -1.998 -1.003 1.00 0.00 C HETATM 8 O PCA A 1 1.772 -3.170 -1.318 1.00 0.00 O HETATM 0 H2 PCA A 1 0.284 0.824 -0.272 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.060 -1.544 -0.740 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.096 -1.037 -3.232 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.415 -0.303 -2.733 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.332 0.935 -2.820 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.774 1.729 -2.935 1.00 0.00 H new ATOM 15 N PRO A 2 3.174 -1.501 -0.608 1.00 0.00 N ATOM 16 CA PRO A 2 4.347 -2.354 -0.529 1.00 0.00 C ATOM 17 C PRO A 2 4.282 -3.263 0.699 1.00 0.00 C ATOM 18 O PRO A 2 4.929 -4.310 0.736 1.00 0.00 O ATOM 19 CB PRO A 2 5.528 -1.396 -0.497 1.00 0.00 C ATOM 20 CG PRO A 2 4.959 -0.047 -0.091 1.00 0.00 C ATOM 21 CD PRO A 2 3.447 -0.118 -0.228 1.00 0.00 C ATOM 0 HA PRO A 2 4.428 -3.038 -1.374 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.284 -1.731 0.214 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.011 -1.339 -1.472 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.238 0.192 0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.363 0.744 -0.724 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.952 0.141 0.708 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.085 0.579 -0.983 1.00 0.00 H new ATOM 29 N ASP A 3 3.496 -2.833 1.675 1.00 0.00 N ATOM 30 CA ASP A 3 3.338 -3.596 2.901 1.00 0.00 C ATOM 31 C ASP A 3 2.464 -4.821 2.625 1.00 0.00 C ATOM 32 O ASP A 3 1.411 -4.709 1.999 1.00 0.00 O ATOM 33 CB ASP A 3 2.653 -2.761 3.985 1.00 0.00 C ATOM 34 CG ASP A 3 3.592 -1.884 4.815 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.800 -1.808 4.546 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.029 -1.253 5.790 1.00 0.00 O ATOM 0 H ASP A 3 2.961 -1.965 1.641 1.00 0.00 H new ATOM 0 HA ASP A 3 4.329 -3.890 3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.906 -2.122 3.513 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.119 -3.433 4.657 1.00 0.00 H new ATOM 42 N PRO A 4 2.945 -5.993 3.118 1.00 0.00 N ATOM 43 CA PRO A 4 2.220 -7.238 2.932 1.00 0.00 C ATOM 44 C PRO A 4 1.003 -7.308 3.858 1.00 0.00 C ATOM 45 O PRO A 4 0.001 -7.938 3.524 1.00 0.00 O ATOM 46 CB PRO A 4 3.238 -8.333 3.206 1.00 0.00 C ATOM 47 CG PRO A 4 4.362 -7.669 3.985 1.00 0.00 C ATOM 48 CD PRO A 4 4.189 -6.164 3.864 1.00 0.00 C ATOM 0 HA PRO A 4 1.809 -7.338 1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.793 -9.146 3.779 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.608 -8.764 2.276 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.333 -7.973 5.031 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.331 -7.974 3.591 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.131 -5.692 4.845 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.030 -5.709 3.341 1.00 0.00 H new ATOM 56 N ASN A 5 1.132 -6.652 5.001 1.00 0.00 N ATOM 57 CA ASN A 5 0.055 -6.631 5.977 1.00 0.00 C ATOM 58 C ASN A 5 -1.103 -5.792 5.435 1.00 0.00 C ATOM 59 O ASN A 5 -2.260 -6.206 5.502 1.00 0.00 O ATOM 60 CB ASN A 5 0.518 -6.005 7.294 1.00 0.00 C ATOM 61 CG ASN A 5 1.392 -6.978 8.087 1.00 0.00 C ATOM 62 OD1 ASN A 5 1.152 -8.174 8.132 1.00 0.00 O ATOM 63 ND2 ASN A 5 2.417 -6.402 8.709 1.00 0.00 N ATOM 0 H ASN A 5 1.965 -6.131 5.274 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.257 -7.660 6.157 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.077 -5.092 7.090 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.349 -5.721 7.890 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.059 -6.967 9.265 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.561 -5.395 8.630 1.00 0.00 H new ATOM 70 N ALA A 6 -0.752 -4.627 4.909 1.00 0.00 N ATOM 71 CA ALA A 6 -1.749 -3.726 4.356 1.00 0.00 C ATOM 72 C ALA A 6 -2.216 -4.259 2.999 1.00 0.00 C ATOM 73 O ALA A 6 -3.308 -3.928 2.541 1.00 0.00 O ATOM 74 CB ALA A 6 -1.163 -2.315 4.258 1.00 0.00 C ATOM 0 H ALA A 6 0.208 -4.287 4.854 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.622 -3.673 5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.910 -1.639 3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.874 -1.971 5.251 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.287 -2.329 3.610 1.00 0.00 H new ATOM 80 N PHE A 7 -1.363 -5.074 2.395 1.00 0.00 N ATOM 81 CA PHE A 7 -1.675 -5.655 1.100 1.00 0.00 C ATOM 82 C PHE A 7 -2.881 -6.592 1.196 1.00 0.00 C ATOM 83 O PHE A 7 -3.602 -6.782 0.218 1.00 0.00 O ATOM 84 CB PHE A 7 -0.450 -6.464 0.667 1.00 0.00 C ATOM 85 CG PHE A 7 -0.709 -7.404 -0.511 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.194 -8.655 -0.289 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.457 -6.988 -1.782 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.436 -9.527 -1.383 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.698 -7.861 -2.875 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.182 -9.112 -2.653 1.00 0.00 C ATOM 0 H PHE A 7 -0.457 -5.345 2.778 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.916 -4.867 0.387 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.351 -5.775 0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.096 -7.050 1.515 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.395 -8.985 0.719 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.074 -5.994 -1.959 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.822 -10.520 -1.207 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.497 -7.531 -3.884 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.365 -9.776 -3.485 1.00 0.00 H new ATOM 100 N TYR A 8 -3.063 -7.152 2.383 1.00 0.00 N ATOM 101 CA TYR A 8 -4.169 -8.064 2.618 1.00 0.00 C ATOM 102 C TYR A 8 -5.491 -7.302 2.740 1.00 0.00 C ATOM 103 O TYR A 8 -6.556 -7.853 2.469 1.00 0.00 O ATOM 104 CB TYR A 8 -3.869 -8.756 3.950 1.00 0.00 C ATOM 105 CG TYR A 8 -4.341 -10.209 4.015 1.00 0.00 C ATOM 106 CD1 TYR A 8 -3.632 -11.196 3.362 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.478 -10.534 4.729 1.00 0.00 C ATOM 108 CE1 TYR A 8 -4.076 -12.564 3.423 1.00 0.00 C ATOM 109 CE2 TYR A 8 -5.923 -11.902 4.790 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.199 -12.850 4.135 1.00 0.00 C ATOM 111 OH TYR A 8 -5.620 -14.142 4.194 1.00 0.00 O ATOM 0 H TYR A 8 -2.463 -6.992 3.192 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.267 -8.769 1.793 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.794 -8.725 4.130 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.343 -8.194 4.755 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.743 -10.942 2.804 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.033 -9.762 5.241 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.530 -13.345 2.915 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.811 -12.170 5.343 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.433 -14.196 4.738 1.00 0.00 H new ATOM 121 N GLY A 9 -5.378 -6.047 3.149 1.00 0.00 N ATOM 122 CA GLY A 9 -6.551 -5.204 3.310 1.00 0.00 C ATOM 123 C GLY A 9 -7.089 -4.748 1.953 1.00 0.00 C ATOM 124 O GLY A 9 -8.251 -4.359 1.839 1.00 0.00 O ATOM 0 H GLY A 9 -4.493 -5.593 3.374 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.326 -5.751 3.847 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.298 -4.334 3.916 1.00 0.00 H new ATOM 128 N LEU A 10 -6.218 -4.808 0.956 1.00 0.00 N ATOM 129 CA LEU A 10 -6.590 -4.406 -0.390 1.00 0.00 C ATOM 130 C LEU A 10 -7.779 -5.247 -0.858 1.00 0.00 C ATOM 131 O LEU A 10 -8.509 -4.846 -1.763 1.00 0.00 O ATOM 132 CB LEU A 10 -5.381 -4.477 -1.324 1.00 0.00 C ATOM 133 CG LEU A 10 -5.520 -3.739 -2.658 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.191 -3.106 -3.074 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.078 -4.665 -3.740 1.00 0.00 C ATOM 0 H LEU A 10 -5.255 -5.129 1.054 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.911 -3.364 -0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.516 -4.075 -0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.168 -5.526 -1.532 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.236 -2.928 -2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.317 -2.588 -4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.873 -2.394 -2.312 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.435 -3.884 -3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.167 -4.117 -4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.405 -5.511 -3.877 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.060 -5.028 -3.437 1.00 0.00 H new ATOM 147 N MET A 11 -7.937 -6.398 -0.220 1.00 0.00 N ATOM 148 CA MET A 11 -9.025 -7.299 -0.560 1.00 0.00 C ATOM 149 C MET A 11 -10.360 -6.770 -0.033 1.00 0.00 C ATOM 150 O MET A 11 -10.508 -6.531 1.164 1.00 0.00 O ATOM 151 CB MET A 11 -8.750 -8.680 0.039 1.00 0.00 C ATOM 152 CG MET A 11 -9.886 -9.653 -0.285 1.00 0.00 C ATOM 153 SD MET A 11 -9.218 -11.182 -0.920 1.00 0.00 S ATOM 154 CE MET A 11 -10.167 -11.333 -2.424 1.00 0.00 C ATOM 0 H MET A 11 -7.330 -6.727 0.530 1.00 0.00 H new ATOM 0 HA MET A 11 -9.087 -7.370 -1.646 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.810 -9.069 -0.352 1.00 0.00 H new ATOM 0 HB3 MET A 11 -8.635 -8.596 1.120 1.00 0.00 H new ATOM 0 HG2 MET A 11 -10.475 -9.848 0.611 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.559 -9.208 -1.018 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.874 -12.242 -2.949 1.00 0.00 H new ATOM 0 HE2 MET A 11 -11.229 -11.380 -2.181 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.979 -10.469 -3.061 1.00 0.00 H new TER 164 MET A 11