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 K(o=0,f=-1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -165:sc= 0 (180deg=-0.0587) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.096 -0.081 -0.169 1.00 0.00 N HETATM 2 CA PCA A 1 1.354 -0.037 -0.133 1.00 0.00 C HETATM 3 CB PCA A 1 1.701 0.442 1.289 1.00 0.00 C HETATM 4 CG PCA A 1 0.436 0.124 2.099 1.00 0.00 C HETATM 5 CD PCA A 1 -0.643 0.001 1.041 1.00 0.00 C HETATM 6 OE PCA A 1 -1.845 0.069 1.286 1.00 0.00 O HETATM 7 C PCA A 1 1.963 -1.409 -0.440 1.00 0.00 C HETATM 8 O PCA A 1 1.230 -2.388 -0.566 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.477 0.863 0.043 1.00 0.00 H new HETATM 0 HA PCA A 1 1.763 0.631 -0.891 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.572 -0.079 1.686 1.00 0.00 H new HETATM 0 HB3 PCA A 1 1.931 1.507 1.308 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.546 -0.799 2.669 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.208 0.915 2.814 1.00 0.00 H new ATOM 15 N PRO A 2 3.317 -1.438 -0.571 1.00 0.00 N ATOM 16 CA PRO A 2 4.013 -2.676 -0.880 1.00 0.00 C ATOM 17 C PRO A 2 4.077 -3.590 0.345 1.00 0.00 C ATOM 18 O PRO A 2 4.633 -4.684 0.280 1.00 0.00 O ATOM 19 CB PRO A 2 5.384 -2.244 -1.371 1.00 0.00 C ATOM 20 CG PRO A 2 5.572 -0.817 -0.882 1.00 0.00 C ATOM 21 CD PRO A 2 4.217 -0.298 -0.429 1.00 0.00 C ATOM 0 HA PRO A 2 3.501 -3.268 -1.639 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.163 -2.897 -0.978 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.443 -2.295 -2.458 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.287 -0.786 -0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.974 -0.190 -1.678 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.252 0.053 0.602 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.890 0.543 -1.041 1.00 0.00 H new ATOM 29 N ASP A 3 3.499 -3.105 1.436 1.00 0.00 N ATOM 30 CA ASP A 3 3.484 -3.865 2.674 1.00 0.00 C ATOM 31 C ASP A 3 2.554 -5.069 2.518 1.00 0.00 C ATOM 32 O ASP A 3 1.502 -4.968 1.887 1.00 0.00 O ATOM 33 CB ASP A 3 2.964 -3.015 3.835 1.00 0.00 C ATOM 34 CG ASP A 3 4.030 -2.190 4.561 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.091 -0.960 4.419 1.00 0.00 O ATOM 36 OD2 ASP A 3 4.832 -2.872 5.307 1.00 0.00 O ATOM 0 H ASP A 3 3.039 -2.196 1.487 1.00 0.00 H new ATOM 0 HA ASP A 3 4.505 -4.182 2.887 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.198 -2.338 3.456 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.480 -3.672 4.558 1.00 0.00 H new ATOM 42 N PRO A 4 2.984 -6.211 3.118 1.00 0.00 N ATOM 43 CA PRO A 4 2.202 -7.433 3.051 1.00 0.00 C ATOM 44 C PRO A 4 0.990 -7.360 3.982 1.00 0.00 C ATOM 45 O PRO A 4 -0.040 -7.976 3.715 1.00 0.00 O ATOM 46 CB PRO A 4 3.172 -8.542 3.425 1.00 0.00 C ATOM 47 CG PRO A 4 4.331 -7.861 4.135 1.00 0.00 C ATOM 48 CD PRO A 4 4.224 -6.367 3.874 1.00 0.00 C ATOM 0 HA PRO A 4 1.780 -7.608 2.062 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.694 -9.276 4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.516 -9.075 2.539 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.296 -8.065 5.205 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.283 -8.246 3.768 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.193 -5.803 4.806 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.081 -6.001 3.309 1.00 0.00 H new ATOM 56 N ASN A 5 1.154 -6.601 5.056 1.00 0.00 N ATOM 57 CA ASN A 5 0.086 -6.440 6.028 1.00 0.00 C ATOM 58 C ASN A 5 -1.039 -5.608 5.410 1.00 0.00 C ATOM 59 O ASN A 5 -2.210 -5.964 5.518 1.00 0.00 O ATOM 60 CB ASN A 5 0.584 -5.708 7.277 1.00 0.00 C ATOM 61 CG ASN A 5 1.702 -6.495 7.963 1.00 0.00 C ATOM 62 OD1 ASN A 5 1.924 -7.666 7.702 1.00 0.00 O ATOM 63 ND2 ASN A 5 2.392 -5.789 8.854 1.00 0.00 N ATOM 0 H ASN A 5 2.010 -6.091 5.274 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.268 -7.432 6.308 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.947 -4.718 7.002 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.243 -5.563 7.972 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.159 -6.225 9.366 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.154 -4.812 9.025 1.00 0.00 H new ATOM 70 N ALA A 6 -0.643 -4.514 4.776 1.00 0.00 N ATOM 71 CA ALA A 6 -1.603 -3.628 4.140 1.00 0.00 C ATOM 72 C ALA A 6 -2.098 -4.267 2.841 1.00 0.00 C ATOM 73 O ALA A 6 -3.177 -3.935 2.354 1.00 0.00 O ATOM 74 CB ALA A 6 -0.959 -2.259 3.908 1.00 0.00 C ATOM 0 H ALA A 6 0.330 -4.221 4.689 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.470 -3.476 4.784 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.679 -1.594 3.431 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.652 -1.835 4.864 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.087 -2.372 3.264 1.00 0.00 H new ATOM 80 N PHE A 7 -1.286 -5.174 2.318 1.00 0.00 N ATOM 81 CA PHE A 7 -1.628 -5.863 1.086 1.00 0.00 C ATOM 82 C PHE A 7 -2.873 -6.733 1.272 1.00 0.00 C ATOM 83 O PHE A 7 -3.608 -6.984 0.316 1.00 0.00 O ATOM 84 CB PHE A 7 -0.441 -6.762 0.731 1.00 0.00 C ATOM 85 CG PHE A 7 -0.747 -7.798 -0.352 1.00 0.00 C ATOM 86 CD1 PHE A 7 -0.753 -7.431 -1.662 1.00 0.00 C ATOM 87 CD2 PHE A 7 -1.013 -9.086 -0.006 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.037 -8.393 -2.668 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.297 -10.047 -1.012 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.303 -9.680 -2.321 1.00 0.00 C ATOM 0 H PHE A 7 -0.392 -5.448 2.725 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.838 -5.137 0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.388 -6.137 0.398 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.109 -7.280 1.631 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.542 -6.408 -1.937 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.008 -9.378 1.034 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.042 -8.102 -3.708 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.508 -11.070 -0.737 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.519 -10.411 -3.086 1.00 0.00 H new ATOM 100 N TYR A 8 -3.072 -7.170 2.506 1.00 0.00 N ATOM 101 CA TYR A 8 -4.216 -8.006 2.829 1.00 0.00 C ATOM 102 C TYR A 8 -5.503 -7.179 2.880 1.00 0.00 C ATOM 103 O TYR A 8 -6.592 -7.707 2.665 1.00 0.00 O ATOM 104 CB TYR A 8 -3.938 -8.582 4.219 1.00 0.00 C ATOM 105 CG TYR A 8 -4.851 -9.748 4.604 1.00 0.00 C ATOM 106 CD1 TYR A 8 -4.974 -10.835 3.762 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.553 -9.713 5.792 1.00 0.00 C ATOM 108 CE1 TYR A 8 -5.833 -11.933 4.123 1.00 0.00 C ATOM 109 CE2 TYR A 8 -6.411 -10.810 6.153 1.00 0.00 C ATOM 110 CZ TYR A 8 -6.509 -11.865 5.301 1.00 0.00 C ATOM 111 OH TYR A 8 -7.321 -12.902 5.643 1.00 0.00 O ATOM 0 H TYR A 8 -2.460 -6.961 3.295 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.350 -8.781 2.074 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.901 -8.916 4.262 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.048 -7.789 4.958 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.426 -10.862 2.832 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.458 -8.862 6.450 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.938 -12.790 3.474 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.965 -10.796 7.080 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.739 -12.718 6.510 1.00 0.00 H new ATOM 121 N GLY A 9 -5.334 -5.898 3.167 1.00 0.00 N ATOM 122 CA GLY A 9 -6.468 -4.993 3.250 1.00 0.00 C ATOM 123 C GLY A 9 -6.994 -4.645 1.856 1.00 0.00 C ATOM 124 O GLY A 9 -8.138 -4.219 1.708 1.00 0.00 O ATOM 0 H GLY A 9 -4.428 -5.464 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.262 -5.452 3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.173 -4.081 3.770 1.00 0.00 H new ATOM 128 N LEU A 10 -6.133 -4.840 0.867 1.00 0.00 N ATOM 129 CA LEU A 10 -6.497 -4.552 -0.510 1.00 0.00 C ATOM 130 C LEU A 10 -7.685 -5.427 -0.912 1.00 0.00 C ATOM 131 O LEU A 10 -8.423 -5.091 -1.838 1.00 0.00 O ATOM 132 CB LEU A 10 -5.283 -4.705 -1.428 1.00 0.00 C ATOM 133 CG LEU A 10 -5.399 -4.053 -2.808 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.052 -3.486 -3.262 1.00 0.00 C ATOM 135 CD2 LEU A 10 -5.982 -5.033 -3.829 1.00 0.00 C ATOM 0 H LEU A 10 -5.185 -5.194 0.992 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.816 -3.514 -0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.414 -4.285 -0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.088 -5.769 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.092 -3.215 -2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.163 -3.029 -4.245 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.714 -2.735 -2.548 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.318 -4.290 -3.316 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.054 -4.545 -4.801 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.333 -5.905 -3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.975 -5.347 -3.506 1.00 0.00 H new ATOM 147 N MET A 11 -7.834 -6.532 -0.197 1.00 0.00 N ATOM 148 CA MET A 11 -8.921 -7.459 -0.469 1.00 0.00 C ATOM 149 C MET A 11 -10.164 -7.099 0.347 1.00 0.00 C ATOM 150 O MET A 11 -10.706 -6.004 0.210 1.00 0.00 O ATOM 151 CB MET A 11 -8.477 -8.882 -0.123 1.00 0.00 C ATOM 152 CG MET A 11 -8.585 -9.800 -1.342 1.00 0.00 C ATOM 153 SD MET A 11 -7.356 -9.351 -2.556 1.00 0.00 S ATOM 154 CE MET A 11 -8.416 -8.949 -3.936 1.00 0.00 C ATOM 0 H MET A 11 -7.221 -6.807 0.570 1.00 0.00 H new ATOM 0 HA MET A 11 -9.173 -7.395 -1.528 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.448 -8.869 0.237 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.093 -9.273 0.687 1.00 0.00 H new ATOM 0 HG2 MET A 11 -8.447 -10.838 -1.039 1.00 0.00 H new ATOM 0 HG3 MET A 11 -9.582 -9.725 -1.777 1.00 0.00 H new ATOM 0 HE1 MET A 11 -7.823 -8.906 -4.850 1.00 0.00 H new ATOM 0 HE2 MET A 11 -9.186 -9.714 -4.039 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.887 -7.981 -3.763 1.00 0.00 H new TER 164 MET A 11