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= -1.57 K(o=-1.6,f=-7.6!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -150:sc= -2.13! (180deg=-4.14!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.238 1.435 -0.880 1.00 0.00 N HETATM 2 CA PCA A 1 3.345 0.741 -0.250 1.00 0.00 C HETATM 3 CB PCA A 1 3.286 1.163 1.230 1.00 0.00 C HETATM 4 CG PCA A 1 1.840 1.643 1.414 1.00 0.00 C HETATM 5 CD PCA A 1 1.381 1.945 0.000 1.00 0.00 C HETATM 6 OE PCA A 1 0.407 2.647 -0.263 1.00 0.00 O HETATM 7 C PCA A 1 3.222 -0.777 -0.419 1.00 0.00 C HETATM 8 O PCA A 1 2.122 -1.317 -0.308 1.00 0.00 O HETATM 0 H2 PCA A 1 2.351 2.460 -0.748 1.00 0.00 H new HETATM 0 HA PCA A 1 4.302 1.000 -0.702 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.519 0.330 1.893 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.002 1.955 1.449 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.220 0.878 1.882 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.789 2.527 2.049 1.00 0.00 H new ATOM 15 N PRO A 2 4.378 -1.434 -0.705 1.00 0.00 N ATOM 16 CA PRO A 2 4.391 -2.873 -0.907 1.00 0.00 C ATOM 17 C PRO A 2 4.259 -3.614 0.426 1.00 0.00 C ATOM 18 O PRO A 2 4.935 -4.616 0.652 1.00 0.00 O ATOM 19 CB PRO A 2 5.703 -3.159 -1.618 1.00 0.00 C ATOM 20 CG PRO A 2 6.583 -1.944 -1.375 1.00 0.00 C ATOM 21 CD PRO A 2 5.698 -0.827 -0.845 1.00 0.00 C ATOM 0 HA PRO A 2 3.547 -3.222 -1.502 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.170 -4.063 -1.228 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.543 -3.318 -2.684 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.370 -2.180 -0.659 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.074 -1.637 -2.299 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.064 -0.451 0.110 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.674 0.019 -1.532 1.00 0.00 H new ATOM 29 N ASP A 3 3.383 -3.093 1.272 1.00 0.00 N ATOM 30 CA ASP A 3 3.154 -3.692 2.576 1.00 0.00 C ATOM 31 C ASP A 3 2.273 -4.933 2.414 1.00 0.00 C ATOM 32 O ASP A 3 1.211 -4.868 1.798 1.00 0.00 O ATOM 33 CB ASP A 3 2.433 -2.719 3.510 1.00 0.00 C ATOM 34 CG ASP A 3 1.342 -1.874 2.848 1.00 0.00 C ATOM 35 OD1 ASP A 3 0.906 -0.851 3.396 1.00 0.00 O ATOM 36 OD2 ASP A 3 0.933 -2.311 1.705 1.00 0.00 O ATOM 0 H ASP A 3 2.823 -2.262 1.080 1.00 0.00 H new ATOM 0 HA ASP A 3 4.123 -3.951 3.003 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.986 -3.286 4.327 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.171 -2.050 3.953 1.00 0.00 H new ATOM 42 N PRO A 4 2.761 -6.064 2.992 1.00 0.00 N ATOM 43 CA PRO A 4 2.030 -7.317 2.917 1.00 0.00 C ATOM 44 C PRO A 4 0.829 -7.309 3.866 1.00 0.00 C ATOM 45 O PRO A 4 -0.179 -7.962 3.603 1.00 0.00 O ATOM 46 CB PRO A 4 3.052 -8.389 3.263 1.00 0.00 C ATOM 47 CG PRO A 4 4.190 -7.669 3.967 1.00 0.00 C ATOM 48 CD PRO A 4 4.016 -6.178 3.728 1.00 0.00 C ATOM 0 HA PRO A 4 1.602 -7.496 1.931 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.615 -9.152 3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.406 -8.895 2.365 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.178 -7.889 5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.152 -8.008 3.582 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.975 -5.629 4.668 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.849 -5.769 3.156 1.00 0.00 H new ATOM 56 N ASN A 5 0.977 -6.560 4.949 1.00 0.00 N ATOM 57 CA ASN A 5 -0.083 -6.459 5.939 1.00 0.00 C ATOM 58 C ASN A 5 -1.249 -5.664 5.349 1.00 0.00 C ATOM 59 O ASN A 5 -2.405 -6.069 5.469 1.00 0.00 O ATOM 60 CB ASN A 5 0.402 -5.727 7.192 1.00 0.00 C ATOM 61 CG ASN A 5 1.130 -4.432 6.824 1.00 0.00 C ATOM 62 OD1 ASN A 5 2.174 -4.434 6.194 1.00 0.00 O ATOM 63 ND2 ASN A 5 0.521 -3.330 7.252 1.00 0.00 N ATOM 0 H ASN A 5 1.814 -6.018 5.163 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.392 -7.469 6.208 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.447 -5.500 7.837 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.070 -6.375 7.760 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.927 -2.415 7.057 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.352 -3.400 7.775 1.00 0.00 H new ATOM 70 N ALA A 6 -0.907 -4.546 4.725 1.00 0.00 N ATOM 71 CA ALA A 6 -1.911 -3.691 4.116 1.00 0.00 C ATOM 72 C ALA A 6 -2.400 -4.331 2.815 1.00 0.00 C ATOM 73 O ALA A 6 -3.500 -4.037 2.349 1.00 0.00 O ATOM 74 CB ALA A 6 -1.328 -2.295 3.895 1.00 0.00 C ATOM 0 H ALA A 6 0.052 -4.213 4.628 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.773 -3.584 4.775 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.082 -1.654 3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.024 -1.872 4.852 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.462 -2.362 3.237 1.00 0.00 H new ATOM 80 N PHE A 7 -1.558 -5.195 2.266 1.00 0.00 N ATOM 81 CA PHE A 7 -1.890 -5.879 1.027 1.00 0.00 C ATOM 82 C PHE A 7 -3.096 -6.801 1.217 1.00 0.00 C ATOM 83 O PHE A 7 -3.835 -7.066 0.269 1.00 0.00 O ATOM 84 CB PHE A 7 -0.673 -6.723 0.643 1.00 0.00 C ATOM 85 CG PHE A 7 -0.953 -7.754 -0.451 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.072 -7.356 -1.747 1.00 0.00 C ATOM 87 CD2 PHE A 7 -1.082 -9.070 -0.130 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.331 -8.314 -2.762 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.340 -10.027 -1.146 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.459 -9.629 -2.441 1.00 0.00 C ATOM 0 H PHE A 7 -0.647 -5.437 2.656 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.141 -5.151 0.255 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.125 -6.060 0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.307 -7.240 1.530 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.969 -6.312 -2.003 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.988 -9.386 0.898 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.426 -7.998 -3.790 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.442 -11.071 -0.891 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.655 -10.357 -3.214 1.00 0.00 H new ATOM 100 N TYR A 8 -3.259 -7.265 2.448 1.00 0.00 N ATOM 101 CA TYR A 8 -4.363 -8.151 2.773 1.00 0.00 C ATOM 102 C TYR A 8 -5.681 -7.378 2.856 1.00 0.00 C ATOM 103 O TYR A 8 -6.752 -7.947 2.648 1.00 0.00 O ATOM 104 CB TYR A 8 -4.042 -8.736 4.150 1.00 0.00 C ATOM 105 CG TYR A 8 -4.931 -9.917 4.546 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.164 -10.939 3.648 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.499 -9.961 5.804 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.001 -12.049 4.022 1.00 0.00 C ATOM 109 CE2 TYR A 8 -6.336 -11.071 6.177 1.00 0.00 C ATOM 110 CZ TYR A 8 -6.545 -12.060 5.268 1.00 0.00 C ATOM 111 OH TYR A 8 -7.335 -13.110 5.621 1.00 0.00 O ATOM 0 H TYR A 8 -2.645 -7.044 3.232 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.477 -8.919 2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.001 -9.058 4.163 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.143 -7.951 4.900 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.718 -10.906 2.665 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.315 -9.163 6.508 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.192 -12.855 3.329 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.788 -11.117 7.157 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.654 -12.985 6.539 1.00 0.00 H new ATOM 121 N GLY A 9 -5.559 -6.095 3.161 1.00 0.00 N ATOM 122 CA GLY A 9 -6.728 -5.239 3.274 1.00 0.00 C ATOM 123 C GLY A 9 -7.289 -4.892 1.894 1.00 0.00 C ATOM 124 O GLY A 9 -8.451 -4.508 1.770 1.00 0.00 O ATOM 0 H GLY A 9 -4.669 -5.627 3.333 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.494 -5.740 3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.463 -4.324 3.803 1.00 0.00 H new ATOM 128 N LEU A 10 -6.436 -5.038 0.889 1.00 0.00 N ATOM 129 CA LEU A 10 -6.833 -4.744 -0.477 1.00 0.00 C ATOM 130 C LEU A 10 -8.030 -5.618 -0.855 1.00 0.00 C ATOM 131 O LEU A 10 -8.787 -5.280 -1.764 1.00 0.00 O ATOM 132 CB LEU A 10 -5.639 -4.892 -1.424 1.00 0.00 C ATOM 133 CG LEU A 10 -5.790 -4.240 -2.800 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.456 -3.667 -3.284 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.393 -5.219 -3.809 1.00 0.00 C ATOM 0 H LEU A 10 -5.473 -5.356 0.994 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.155 -3.707 -0.566 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.760 -4.469 -0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.443 -5.955 -1.567 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.485 -3.406 -2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.591 -3.209 -4.264 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.105 -2.915 -2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.720 -4.468 -3.356 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.489 -4.729 -4.778 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.743 -6.089 -3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.377 -5.537 -3.464 1.00 0.00 H new ATOM 147 N MET A 11 -8.164 -6.724 -0.140 1.00 0.00 N ATOM 148 CA MET A 11 -9.257 -7.649 -0.389 1.00 0.00 C ATOM 149 C MET A 11 -10.483 -7.288 0.453 1.00 0.00 C ATOM 150 O MET A 11 -10.362 -7.017 1.647 1.00 0.00 O ATOM 151 CB MET A 11 -8.807 -9.073 -0.054 1.00 0.00 C ATOM 152 CG MET A 11 -9.311 -10.067 -1.103 1.00 0.00 C ATOM 153 SD MET A 11 -8.209 -10.082 -2.506 1.00 0.00 S ATOM 154 CE MET A 11 -8.891 -8.730 -3.451 1.00 0.00 C ATOM 0 H MET A 11 -7.534 -7.001 0.613 1.00 0.00 H new ATOM 0 HA MET A 11 -9.531 -7.584 -1.442 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.719 -9.112 -0.003 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.182 -9.355 0.930 1.00 0.00 H new ATOM 0 HG2 MET A 11 -9.375 -11.065 -0.669 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.316 -9.793 -1.422 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.725 -8.908 -4.513 1.00 0.00 H new ATOM 0 HE2 MET A 11 -9.961 -8.655 -3.259 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.404 -7.800 -3.159 1.00 0.00 H new TER 164 MET A 11