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= -4.13! (180deg=-4.13!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -152:sc= -0.115 (180deg=-0.38) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.380 0.494 0.438 1.00 0.00 N HETATM 2 CA PCA A 1 0.695 -0.537 -0.318 1.00 0.00 C HETATM 3 CB PCA A 1 0.247 0.157 -1.618 1.00 0.00 C HETATM 4 CG PCA A 1 1.173 1.377 -1.717 1.00 0.00 C HETATM 5 CD PCA A 1 1.666 1.566 -0.294 1.00 0.00 C HETATM 6 OE PCA A 1 2.167 2.610 0.117 1.00 0.00 O HETATM 7 C PCA A 1 1.613 -1.732 -0.593 1.00 0.00 C HETATM 8 O PCA A 1 1.125 -2.831 -0.853 1.00 0.00 O HETATM 0 H2 PCA A 1 0.731 1.289 0.608 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.153 -0.951 0.228 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.357 -0.500 -2.481 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.801 0.452 -1.573 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.998 1.199 -2.407 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.640 2.257 -2.077 1.00 0.00 H new ATOM 15 N PRO A 2 2.947 -1.476 -0.541 1.00 0.00 N ATOM 16 CA PRO A 2 3.922 -2.521 -0.800 1.00 0.00 C ATOM 17 C PRO A 2 4.026 -3.479 0.388 1.00 0.00 C ATOM 18 O PRO A 2 4.590 -4.566 0.266 1.00 0.00 O ATOM 19 CB PRO A 2 5.221 -1.786 -1.086 1.00 0.00 C ATOM 20 CG PRO A 2 5.040 -0.385 -0.524 1.00 0.00 C ATOM 21 CD PRO A 2 3.561 -0.186 -0.237 1.00 0.00 C ATOM 0 HA PRO A 2 3.646 -3.155 -1.643 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.066 -2.289 -0.616 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.424 -1.754 -2.156 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.626 -0.260 0.387 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.395 0.361 -1.236 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.394 0.097 0.802 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.141 0.608 -0.855 1.00 0.00 H new ATOM 29 N ASP A 3 3.474 -3.043 1.511 1.00 0.00 N ATOM 30 CA ASP A 3 3.497 -3.848 2.720 1.00 0.00 C ATOM 31 C ASP A 3 2.561 -5.046 2.547 1.00 0.00 C ATOM 32 O ASP A 3 1.512 -4.932 1.917 1.00 0.00 O ATOM 33 CB ASP A 3 3.017 -3.041 3.928 1.00 0.00 C ATOM 34 CG ASP A 3 3.454 -1.575 3.942 1.00 0.00 C ATOM 35 OD1 ASP A 3 2.620 -0.660 4.018 1.00 0.00 O ATOM 36 OD2 ASP A 3 4.728 -1.386 3.870 1.00 0.00 O ATOM 0 H ASP A 3 3.008 -2.141 1.609 1.00 0.00 H new ATOM 0 HA ASP A 3 4.523 -4.174 2.890 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.928 -3.080 3.963 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.382 -3.522 4.835 1.00 0.00 H new ATOM 42 N PRO A 4 2.986 -6.196 3.135 1.00 0.00 N ATOM 43 CA PRO A 4 2.197 -7.414 3.053 1.00 0.00 C ATOM 44 C PRO A 4 0.984 -7.345 3.984 1.00 0.00 C ATOM 45 O PRO A 4 -0.038 -7.976 3.724 1.00 0.00 O ATOM 46 CB PRO A 4 3.161 -8.532 3.416 1.00 0.00 C ATOM 47 CG PRO A 4 4.323 -7.864 4.134 1.00 0.00 C ATOM 48 CD PRO A 4 4.223 -6.367 3.891 1.00 0.00 C ATOM 0 HA PRO A 4 1.775 -7.576 2.061 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.679 -9.271 4.056 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.503 -9.058 2.524 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.287 -8.081 5.202 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.273 -8.248 3.762 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.193 -5.815 4.830 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.083 -5.998 3.332 1.00 0.00 H new ATOM 56 N ASN A 5 1.139 -6.572 5.049 1.00 0.00 N ATOM 57 CA ASN A 5 0.069 -6.413 6.020 1.00 0.00 C ATOM 58 C ASN A 5 -1.059 -5.586 5.399 1.00 0.00 C ATOM 59 O ASN A 5 -2.229 -5.954 5.497 1.00 0.00 O ATOM 60 CB ASN A 5 0.562 -5.676 7.267 1.00 0.00 C ATOM 61 CG ASN A 5 0.764 -6.646 8.433 1.00 0.00 C ATOM 62 OD1 ASN A 5 -0.028 -6.716 9.359 1.00 0.00 O ATOM 63 ND2 ASN A 5 1.864 -7.387 8.337 1.00 0.00 N ATOM 0 H ASN A 5 1.989 -6.049 5.261 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.281 -7.406 6.302 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.500 -5.167 7.046 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.159 -4.908 7.549 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.088 -8.065 9.066 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.484 -7.278 7.535 1.00 0.00 H new ATOM 70 N ALA A 6 -0.667 -4.487 4.771 1.00 0.00 N ATOM 71 CA ALA A 6 -1.632 -3.607 4.134 1.00 0.00 C ATOM 72 C ALA A 6 -2.114 -4.244 2.829 1.00 0.00 C ATOM 73 O ALA A 6 -3.191 -3.915 2.334 1.00 0.00 O ATOM 74 CB ALA A 6 -0.998 -2.232 3.911 1.00 0.00 C ATOM 0 H ALA A 6 0.304 -4.186 4.690 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.503 -3.466 4.773 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.721 -1.571 3.433 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.699 -1.809 4.870 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.122 -2.335 3.271 1.00 0.00 H new ATOM 80 N PHE A 7 -1.293 -5.145 2.310 1.00 0.00 N ATOM 81 CA PHE A 7 -1.622 -5.832 1.072 1.00 0.00 C ATOM 82 C PHE A 7 -2.858 -6.717 1.249 1.00 0.00 C ATOM 83 O PHE A 7 -3.585 -6.974 0.289 1.00 0.00 O ATOM 84 CB PHE A 7 -0.425 -6.716 0.719 1.00 0.00 C ATOM 85 CG PHE A 7 -0.709 -7.738 -0.384 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.335 -7.349 -1.527 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.336 -9.036 -0.220 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.599 -8.298 -2.549 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.599 -9.984 -1.243 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.226 -9.595 -2.386 1.00 0.00 C ATOM 0 H PHE A 7 -0.401 -5.415 2.724 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.836 -5.105 0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.403 -6.080 0.406 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.100 -7.245 1.615 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.631 -6.319 -1.657 1.00 0.00 H new ATOM 0 HD2 PHE A 7 0.160 -9.345 0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.096 -7.989 -3.457 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.301 -11.014 -1.114 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.427 -10.317 -3.164 1.00 0.00 H new ATOM 100 N TYR A 8 -3.061 -7.158 2.482 1.00 0.00 N ATOM 101 CA TYR A 8 -4.196 -8.008 2.795 1.00 0.00 C ATOM 102 C TYR A 8 -5.493 -7.196 2.840 1.00 0.00 C ATOM 103 O TYR A 8 -6.575 -7.736 2.615 1.00 0.00 O ATOM 104 CB TYR A 8 -3.921 -8.583 4.186 1.00 0.00 C ATOM 105 CG TYR A 8 -4.940 -9.631 4.639 1.00 0.00 C ATOM 106 CD1 TYR A 8 -6.131 -9.233 5.211 1.00 0.00 C ATOM 107 CD2 TYR A 8 -4.667 -10.974 4.476 1.00 0.00 C ATOM 108 CE1 TYR A 8 -7.090 -10.219 5.637 1.00 0.00 C ATOM 109 CE2 TYR A 8 -5.626 -11.960 4.902 1.00 0.00 C ATOM 110 CZ TYR A 8 -6.790 -11.534 5.461 1.00 0.00 C ATOM 111 OH TYR A 8 -7.696 -12.465 5.865 1.00 0.00 O ATOM 0 H TYR A 8 -2.458 -6.942 3.276 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.316 -8.783 2.038 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.927 -9.031 4.193 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.908 -7.767 4.909 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.344 -8.182 5.339 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.734 -11.285 4.029 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.026 -9.921 6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.425 -13.014 4.780 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.349 -13.362 5.677 1.00 0.00 H new ATOM 121 N GLY A 9 -5.340 -5.912 3.132 1.00 0.00 N ATOM 122 CA GLY A 9 -6.485 -5.022 3.209 1.00 0.00 C ATOM 123 C GLY A 9 -7.005 -4.675 1.812 1.00 0.00 C ATOM 124 O GLY A 9 -8.154 -4.265 1.658 1.00 0.00 O ATOM 0 H GLY A 9 -4.441 -5.468 3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.278 -5.493 3.789 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.205 -4.109 3.734 1.00 0.00 H new ATOM 128 N LEU A 10 -6.134 -4.854 0.830 1.00 0.00 N ATOM 129 CA LEU A 10 -6.491 -4.565 -0.549 1.00 0.00 C ATOM 130 C LEU A 10 -7.681 -5.436 -0.956 1.00 0.00 C ATOM 131 O LEU A 10 -8.404 -5.105 -1.894 1.00 0.00 O ATOM 132 CB LEU A 10 -5.273 -4.722 -1.462 1.00 0.00 C ATOM 133 CG LEU A 10 -5.405 -4.125 -2.864 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.073 -3.538 -3.337 1.00 0.00 C ATOM 135 CD2 LEU A 10 -5.959 -5.155 -3.849 1.00 0.00 C ATOM 0 H LEU A 10 -5.182 -5.196 0.962 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.806 -3.526 -0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.415 -4.262 -0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.052 -5.785 -1.560 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.121 -3.305 -2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.194 -3.120 -4.336 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.758 -2.752 -2.651 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.317 -4.323 -3.361 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.043 -4.704 -4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.287 -6.012 -3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.943 -5.484 -3.516 1.00 0.00 H new ATOM 147 N MET A 11 -7.847 -6.532 -0.230 1.00 0.00 N ATOM 148 CA MET A 11 -8.937 -7.453 -0.504 1.00 0.00 C ATOM 149 C MET A 11 -10.268 -6.894 0.000 1.00 0.00 C ATOM 150 O MET A 11 -10.297 -6.118 0.953 1.00 0.00 O ATOM 151 CB MET A 11 -8.655 -8.794 0.177 1.00 0.00 C ATOM 152 CG MET A 11 -9.540 -9.900 -0.403 1.00 0.00 C ATOM 153 SD MET A 11 -10.896 -10.242 0.706 1.00 0.00 S ATOM 154 CE MET A 11 -12.269 -9.745 -0.320 1.00 0.00 C ATOM 0 H MET A 11 -7.245 -6.803 0.548 1.00 0.00 H new ATOM 0 HA MET A 11 -9.009 -7.591 -1.583 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.605 -9.058 0.048 1.00 0.00 H new ATOM 0 HB3 MET A 11 -8.832 -8.706 1.249 1.00 0.00 H new ATOM 0 HG2 MET A 11 -9.924 -9.597 -1.377 1.00 0.00 H new ATOM 0 HG3 MET A 11 -8.951 -10.804 -0.560 1.00 0.00 H new ATOM 0 HE1 MET A 11 -13.095 -9.417 0.311 1.00 0.00 H new ATOM 0 HE2 MET A 11 -11.960 -8.926 -0.969 1.00 0.00 H new ATOM 0 HE3 MET A 11 -12.592 -10.589 -0.930 1.00 0.00 H new TER 164 MET A 11