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= -0.162 K(o=-0.16,f=-2.5!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -108:sc= -1.95 (180deg=-6.47!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.309 1.217 -0.314 1.00 0.00 N HETATM 2 CA PCA A 1 2.580 0.648 0.094 1.00 0.00 C HETATM 3 CB PCA A 1 2.681 0.944 1.602 1.00 0.00 C HETATM 4 CG PCA A 1 1.225 1.190 2.023 1.00 0.00 C HETATM 5 CD PCA A 1 0.529 1.526 0.718 1.00 0.00 C HETATM 6 OE PCA A 1 -0.559 2.094 0.656 1.00 0.00 O HETATM 7 C PCA A 1 2.641 -0.854 -0.201 1.00 0.00 C HETATM 8 O PCA A 1 1.651 -1.556 -0.005 1.00 0.00 O HETATM 0 H2 PCA A 1 1.300 2.235 -0.101 1.00 0.00 H new HETATM 0 HA PCA A 1 3.417 1.079 -0.455 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.119 0.107 2.146 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.307 1.814 1.798 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.790 0.309 2.494 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.148 2.007 2.741 1.00 0.00 H new ATOM 15 N PRO A 2 3.824 -1.312 -0.691 1.00 0.00 N ATOM 16 CA PRO A 2 4.004 -2.714 -1.028 1.00 0.00 C ATOM 17 C PRO A 2 4.158 -3.565 0.234 1.00 0.00 C ATOM 18 O PRO A 2 4.988 -4.471 0.278 1.00 0.00 O ATOM 19 CB PRO A 2 5.232 -2.750 -1.922 1.00 0.00 C ATOM 20 CG PRO A 2 5.964 -1.440 -1.678 1.00 0.00 C ATOM 21 CD PRO A 2 5.019 -0.509 -0.937 1.00 0.00 C ATOM 0 HA PRO A 2 3.141 -3.137 -1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.866 -3.603 -1.680 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.949 -2.850 -2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.868 -1.611 -1.093 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.275 -0.995 -2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.460 -0.159 -0.004 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.787 0.375 -1.531 1.00 0.00 H new ATOM 29 N ASP A 3 3.345 -3.243 1.230 1.00 0.00 N ATOM 30 CA ASP A 3 3.381 -3.966 2.489 1.00 0.00 C ATOM 31 C ASP A 3 2.441 -5.170 2.407 1.00 0.00 C ATOM 32 O ASP A 3 1.383 -5.095 1.785 1.00 0.00 O ATOM 33 CB ASP A 3 2.915 -3.081 3.647 1.00 0.00 C ATOM 34 CG ASP A 3 3.921 -2.018 4.094 1.00 0.00 C ATOM 35 OD1 ASP A 3 5.095 -2.322 4.358 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.451 -0.820 4.170 1.00 0.00 O ATOM 0 H ASP A 3 2.657 -2.491 1.190 1.00 0.00 H new ATOM 0 HA ASP A 3 4.409 -4.281 2.667 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.990 -2.584 3.355 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.680 -3.718 4.499 1.00 0.00 H new ATOM 42 N PRO A 4 2.872 -6.282 3.062 1.00 0.00 N ATOM 43 CA PRO A 4 2.080 -7.501 3.069 1.00 0.00 C ATOM 44 C PRO A 4 0.881 -7.370 4.009 1.00 0.00 C ATOM 45 O PRO A 4 -0.148 -8.012 3.802 1.00 0.00 O ATOM 46 CB PRO A 4 3.047 -8.595 3.489 1.00 0.00 C ATOM 47 CG PRO A 4 4.219 -7.886 4.148 1.00 0.00 C ATOM 48 CD PRO A 4 4.119 -6.408 3.810 1.00 0.00 C ATOM 0 HA PRO A 4 1.644 -7.725 2.096 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.573 -9.291 4.181 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.377 -9.176 2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.196 -8.033 5.228 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.163 -8.296 3.790 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.103 -5.796 4.712 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.972 -6.079 3.216 1.00 0.00 H new ATOM 56 N ASN A 5 1.051 -6.533 5.023 1.00 0.00 N ATOM 57 CA ASN A 5 -0.004 -6.310 5.995 1.00 0.00 C ATOM 58 C ASN A 5 -1.140 -5.525 5.337 1.00 0.00 C ATOM 59 O ASN A 5 -2.309 -5.882 5.475 1.00 0.00 O ATOM 60 CB ASN A 5 0.506 -5.495 7.185 1.00 0.00 C ATOM 61 CG ASN A 5 1.536 -6.289 7.992 1.00 0.00 C ATOM 62 OD1 ASN A 5 2.262 -7.121 7.472 1.00 0.00 O ATOM 63 ND2 ASN A 5 1.559 -5.986 9.287 1.00 0.00 N ATOM 0 H ASN A 5 1.905 -6.001 5.191 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.350 -7.282 6.346 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.954 -4.567 6.830 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.331 -5.220 7.827 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.212 -6.461 9.910 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.923 -5.279 9.657 1.00 0.00 H new ATOM 70 N ALA A 6 -0.757 -4.469 4.634 1.00 0.00 N ATOM 71 CA ALA A 6 -1.729 -3.630 3.954 1.00 0.00 C ATOM 72 C ALA A 6 -2.230 -4.350 2.701 1.00 0.00 C ATOM 73 O ALA A 6 -3.317 -4.056 2.203 1.00 0.00 O ATOM 74 CB ALA A 6 -1.098 -2.274 3.633 1.00 0.00 C ATOM 0 H ALA A 6 0.213 -4.175 4.521 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.591 -3.445 4.595 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.827 -1.645 3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.785 -1.790 4.558 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.231 -2.420 2.989 1.00 0.00 H new ATOM 80 N PHE A 7 -1.416 -5.281 2.227 1.00 0.00 N ATOM 81 CA PHE A 7 -1.762 -6.046 1.041 1.00 0.00 C ATOM 82 C PHE A 7 -2.995 -6.916 1.292 1.00 0.00 C ATOM 83 O PHE A 7 -3.734 -7.235 0.361 1.00 0.00 O ATOM 84 CB PHE A 7 -0.570 -6.951 0.727 1.00 0.00 C ATOM 85 CG PHE A 7 -0.868 -8.040 -0.305 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.616 -9.121 0.044 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.386 -7.926 -1.572 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.894 -10.131 -0.915 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.664 -8.936 -2.530 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.412 -10.018 -2.182 1.00 0.00 C ATOM 0 H PHE A 7 -0.517 -5.523 2.643 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.987 -5.371 0.216 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.253 -6.336 0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.232 -7.423 1.650 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.998 -9.211 1.050 1.00 0.00 H new ATOM 0 HD2 PHE A 7 0.208 -7.067 -1.849 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.488 -10.989 -0.638 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.281 -8.845 -3.536 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.623 -10.786 -2.911 1.00 0.00 H new ATOM 100 N TYR A 8 -3.180 -7.277 2.553 1.00 0.00 N ATOM 101 CA TYR A 8 -4.311 -8.104 2.938 1.00 0.00 C ATOM 102 C TYR A 8 -5.607 -7.290 2.947 1.00 0.00 C ATOM 103 O TYR A 8 -6.692 -7.843 2.772 1.00 0.00 O ATOM 104 CB TYR A 8 -4.016 -8.587 4.359 1.00 0.00 C ATOM 105 CG TYR A 8 -4.503 -10.008 4.646 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.848 -10.307 4.562 1.00 0.00 C ATOM 107 CD2 TYR A 8 -3.598 -10.992 4.990 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.307 -11.645 4.833 1.00 0.00 C ATOM 109 CE2 TYR A 8 -4.057 -12.330 5.260 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.388 -12.591 5.168 1.00 0.00 C ATOM 111 OH TYR A 8 -5.821 -13.854 5.423 1.00 0.00 O ATOM 0 H TYR A 8 -2.565 -7.012 3.322 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.441 -8.927 2.236 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.941 -8.540 4.532 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.483 -7.904 5.068 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.556 -9.537 4.293 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.546 -10.758 5.057 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.357 -11.892 4.772 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.359 -13.109 5.530 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.056 -14.423 5.648 1.00 0.00 H new ATOM 121 N GLY A 9 -5.451 -5.990 3.153 1.00 0.00 N ATOM 122 CA GLY A 9 -6.595 -5.096 3.188 1.00 0.00 C ATOM 123 C GLY A 9 -7.134 -4.839 1.779 1.00 0.00 C ATOM 124 O GLY A 9 -8.285 -4.439 1.615 1.00 0.00 O ATOM 0 H GLY A 9 -4.550 -5.535 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.380 -5.529 3.808 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.308 -4.151 3.650 1.00 0.00 H new ATOM 128 N LEU A 10 -6.276 -5.083 0.800 1.00 0.00 N ATOM 129 CA LEU A 10 -6.652 -4.883 -0.590 1.00 0.00 C ATOM 130 C LEU A 10 -7.887 -5.729 -0.906 1.00 0.00 C ATOM 131 O LEU A 10 -8.603 -5.453 -1.868 1.00 0.00 O ATOM 132 CB LEU A 10 -5.463 -5.162 -1.511 1.00 0.00 C ATOM 133 CG LEU A 10 -5.674 -4.845 -2.994 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.536 -3.978 -3.537 1.00 0.00 C ATOM 135 CD2 LEU A 10 -5.858 -6.126 -3.809 1.00 0.00 C ATOM 0 H LEU A 10 -5.323 -5.417 0.941 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.925 -3.842 -0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.610 -4.585 -1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.197 -6.215 -1.419 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.593 -4.268 -3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.711 -3.768 -4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.496 -3.041 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.590 -4.507 -3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.006 -5.871 -4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.971 -6.752 -3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.728 -6.669 -3.441 1.00 0.00 H new ATOM 147 N MET A 11 -8.098 -6.742 -0.080 1.00 0.00 N ATOM 148 CA MET A 11 -9.234 -7.631 -0.258 1.00 0.00 C ATOM 149 C MET A 11 -10.509 -7.013 0.319 1.00 0.00 C ATOM 150 O MET A 11 -10.471 -5.930 0.900 1.00 0.00 O ATOM 151 CB MET A 11 -8.953 -8.966 0.435 1.00 0.00 C ATOM 152 CG MET A 11 -9.796 -10.088 -0.175 1.00 0.00 C ATOM 153 SD MET A 11 -11.112 -10.539 0.942 1.00 0.00 S ATOM 154 CE MET A 11 -12.378 -9.401 0.405 1.00 0.00 C ATOM 0 H MET A 11 -7.501 -6.968 0.716 1.00 0.00 H new ATOM 0 HA MET A 11 -9.382 -7.792 -1.326 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.895 -9.211 0.345 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.171 -8.880 1.500 1.00 0.00 H new ATOM 0 HG2 MET A 11 -10.213 -9.764 -1.129 1.00 0.00 H new ATOM 0 HG3 MET A 11 -9.168 -10.955 -0.380 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.513 -8.625 1.159 1.00 0.00 H new ATOM 0 HE2 MET A 11 -12.079 -8.943 -0.538 1.00 0.00 H new ATOM 0 HE3 MET A 11 -13.316 -9.939 0.266 1.00 0.00 H new TER 164 MET A 11