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 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -117:sc= -0.188 (180deg=-0.673) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.956 1.432 -0.945 1.00 0.00 N HETATM 2 CA PCA A 1 2.599 0.698 0.129 1.00 0.00 C HETATM 3 CB PCA A 1 1.758 1.009 1.381 1.00 0.00 C HETATM 4 CG PCA A 1 0.410 1.468 0.809 1.00 0.00 C HETATM 5 CD PCA A 1 0.745 1.872 -0.615 1.00 0.00 C HETATM 6 OE PCA A 1 0.023 2.587 -1.306 1.00 0.00 O HETATM 7 C PCA A 1 2.647 -0.804 -0.171 1.00 0.00 C HETATM 8 O PCA A 1 1.657 -1.501 0.038 1.00 0.00 O HETATM 0 H2 PCA A 1 1.939 2.445 -0.712 1.00 0.00 H new HETATM 0 HA PCA A 1 3.640 0.994 0.262 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.645 0.130 2.016 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.220 1.786 1.991 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -0.330 0.668 0.835 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -0.003 2.303 1.376 1.00 0.00 H new ATOM 15 N PRO A 2 3.821 -1.266 -0.680 1.00 0.00 N ATOM 16 CA PRO A 2 3.987 -2.668 -1.023 1.00 0.00 C ATOM 17 C PRO A 2 4.155 -3.524 0.234 1.00 0.00 C ATOM 18 O PRO A 2 5.009 -4.408 0.278 1.00 0.00 O ATOM 19 CB PRO A 2 5.203 -2.709 -1.935 1.00 0.00 C ATOM 20 CG PRO A 2 5.946 -1.404 -1.698 1.00 0.00 C ATOM 21 CD PRO A 2 5.016 -0.469 -0.941 1.00 0.00 C ATOM 0 HA PRO A 2 3.114 -3.084 -1.526 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.836 -3.566 -1.704 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.905 -2.805 -2.979 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.857 -1.582 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.247 -0.958 -2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.472 -0.123 -0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.780 0.417 -1.530 1.00 0.00 H new ATOM 29 N ASP A 3 3.326 -3.231 1.226 1.00 0.00 N ATOM 30 CA ASP A 3 3.373 -3.962 2.481 1.00 0.00 C ATOM 31 C ASP A 3 2.436 -5.168 2.397 1.00 0.00 C ATOM 32 O ASP A 3 1.371 -5.091 1.785 1.00 0.00 O ATOM 33 CB ASP A 3 2.913 -3.086 3.647 1.00 0.00 C ATOM 34 CG ASP A 3 3.785 -3.169 4.902 1.00 0.00 C ATOM 35 OD1 ASP A 3 3.312 -3.552 5.982 1.00 0.00 O ATOM 36 OD2 ASP A 3 5.014 -2.815 4.736 1.00 0.00 O ATOM 0 H ASP A 3 2.618 -2.498 1.186 1.00 0.00 H new ATOM 0 HA ASP A 3 4.403 -4.275 2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.882 -2.049 3.312 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.894 -3.366 3.912 1.00 0.00 H new ATOM 42 N PRO A 4 2.875 -6.284 3.039 1.00 0.00 N ATOM 43 CA PRO A 4 2.088 -7.505 3.043 1.00 0.00 C ATOM 44 C PRO A 4 0.897 -7.385 3.995 1.00 0.00 C ATOM 45 O PRO A 4 -0.133 -8.027 3.792 1.00 0.00 O ATOM 46 CB PRO A 4 3.062 -8.600 3.445 1.00 0.00 C ATOM 47 CG PRO A 4 4.238 -7.893 4.098 1.00 0.00 C ATOM 48 CD PRO A 4 4.131 -6.412 3.774 1.00 0.00 C ATOM 0 HA PRO A 4 1.644 -7.723 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.596 -9.303 4.136 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.385 -9.174 2.576 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.226 -8.049 5.177 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.180 -8.298 3.728 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.123 -5.808 4.681 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.977 -6.075 3.175 1.00 0.00 H new ATOM 56 N ASN A 5 1.076 -6.559 5.016 1.00 0.00 N ATOM 57 CA ASN A 5 0.029 -6.347 6.000 1.00 0.00 C ATOM 58 C ASN A 5 -1.115 -5.558 5.361 1.00 0.00 C ATOM 59 O ASN A 5 -2.281 -5.918 5.508 1.00 0.00 O ATOM 60 CB ASN A 5 0.550 -5.542 7.193 1.00 0.00 C ATOM 61 CG ASN A 5 0.239 -6.254 8.512 1.00 0.00 C ATOM 62 OD1 ASN A 5 0.915 -7.185 8.919 1.00 0.00 O ATOM 63 ND2 ASN A 5 -0.818 -5.765 9.154 1.00 0.00 N ATOM 0 H ASN A 5 1.931 -6.029 5.183 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.312 -7.323 6.344 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.626 -5.399 7.098 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.096 -4.551 7.194 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.107 -6.171 10.044 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.340 -4.984 8.757 1.00 0.00 H new ATOM 70 N ALA A 6 -0.740 -4.495 4.664 1.00 0.00 N ATOM 71 CA ALA A 6 -1.720 -3.651 4.000 1.00 0.00 C ATOM 72 C ALA A 6 -2.232 -4.361 2.746 1.00 0.00 C ATOM 73 O ALA A 6 -3.322 -4.063 2.261 1.00 0.00 O ATOM 74 CB ALA A 6 -1.094 -2.291 3.687 1.00 0.00 C ATOM 0 H ALA A 6 0.229 -4.199 4.545 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.577 -3.473 4.650 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.829 -1.658 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.774 -1.815 4.614 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.232 -2.429 3.034 1.00 0.00 H new ATOM 80 N PHE A 7 -1.422 -5.288 2.256 1.00 0.00 N ATOM 81 CA PHE A 7 -1.779 -6.043 1.068 1.00 0.00 C ATOM 82 C PHE A 7 -3.008 -6.918 1.323 1.00 0.00 C ATOM 83 O PHE A 7 -3.755 -7.231 0.397 1.00 0.00 O ATOM 84 CB PHE A 7 -0.588 -6.943 0.734 1.00 0.00 C ATOM 85 CG PHE A 7 -0.895 -8.023 -0.305 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.232 -7.670 -1.574 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.832 -9.337 0.041 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.517 -8.673 -2.538 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.117 -10.340 -0.923 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.454 -9.987 -2.192 1.00 0.00 C ATOM 0 H PHE A 7 -0.519 -5.533 2.661 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.015 -5.361 0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.231 -6.324 0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.240 -7.422 1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.283 -6.627 -1.849 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.565 -9.618 1.049 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.784 -8.392 -3.546 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.066 -11.383 -0.648 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.672 -10.750 -2.925 1.00 0.00 H new ATOM 100 N TYR A 8 -3.179 -7.289 2.584 1.00 0.00 N ATOM 101 CA TYR A 8 -4.304 -8.122 2.973 1.00 0.00 C ATOM 102 C TYR A 8 -5.602 -7.312 3.001 1.00 0.00 C ATOM 103 O TYR A 8 -6.687 -7.865 2.831 1.00 0.00 O ATOM 104 CB TYR A 8 -3.995 -8.616 4.387 1.00 0.00 C ATOM 105 CG TYR A 8 -4.888 -9.767 4.854 1.00 0.00 C ATOM 106 CD1 TYR A 8 -6.222 -9.540 5.121 1.00 0.00 C ATOM 107 CD2 TYR A 8 -4.359 -11.032 5.007 1.00 0.00 C ATOM 108 CE1 TYR A 8 -7.062 -10.623 5.561 1.00 0.00 C ATOM 109 CE2 TYR A 8 -5.200 -12.116 5.446 1.00 0.00 C ATOM 110 CZ TYR A 8 -6.510 -11.858 5.702 1.00 0.00 C ATOM 111 OH TYR A 8 -7.304 -12.881 6.117 1.00 0.00 O ATOM 0 H TYR A 8 -2.557 -7.028 3.349 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.438 -8.940 2.265 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.954 -8.937 4.429 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.100 -7.783 5.083 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.636 -8.550 5.000 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.314 -11.210 4.798 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.108 -10.458 5.775 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.799 -13.111 5.569 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.775 -13.704 6.171 1.00 0.00 H new ATOM 121 N GLY A 9 -5.448 -6.014 3.217 1.00 0.00 N ATOM 122 CA GLY A 9 -6.594 -5.122 3.270 1.00 0.00 C ATOM 123 C GLY A 9 -7.146 -4.856 1.867 1.00 0.00 C ATOM 124 O GLY A 9 -8.300 -4.458 1.717 1.00 0.00 O ATOM 0 H GLY A 9 -4.546 -5.558 3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.373 -5.561 3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.305 -4.180 3.736 1.00 0.00 H new ATOM 128 N LEU A 10 -6.296 -5.086 0.878 1.00 0.00 N ATOM 129 CA LEU A 10 -6.684 -4.876 -0.507 1.00 0.00 C ATOM 130 C LEU A 10 -7.920 -5.723 -0.819 1.00 0.00 C ATOM 131 O LEU A 10 -8.652 -5.433 -1.763 1.00 0.00 O ATOM 132 CB LEU A 10 -5.503 -5.144 -1.442 1.00 0.00 C ATOM 133 CG LEU A 10 -5.653 -4.630 -2.874 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.309 -4.152 -3.429 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.299 -5.688 -3.771 1.00 0.00 C ATOM 0 H LEU A 10 -5.340 -5.416 1.008 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.960 -3.834 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.611 -4.694 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.331 -6.220 -1.479 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.320 -3.768 -2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.444 -3.792 -4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.925 -3.344 -2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.600 -4.980 -3.428 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.394 -5.297 -4.784 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.677 -6.583 -3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.287 -5.939 -3.384 1.00 0.00 H new ATOM 147 N MET A 11 -8.113 -6.753 -0.008 1.00 0.00 N ATOM 148 CA MET A 11 -9.247 -7.643 -0.186 1.00 0.00 C ATOM 149 C MET A 11 -10.505 -7.066 0.465 1.00 0.00 C ATOM 150 O MET A 11 -11.057 -6.075 -0.013 1.00 0.00 O ATOM 151 CB MET A 11 -8.929 -9.005 0.436 1.00 0.00 C ATOM 152 CG MET A 11 -9.553 -10.139 -0.382 1.00 0.00 C ATOM 153 SD MET A 11 -11.332 -10.081 -0.248 1.00 0.00 S ATOM 154 CE MET A 11 -11.739 -9.376 -1.837 1.00 0.00 C ATOM 0 H MET A 11 -7.503 -6.991 0.774 1.00 0.00 H new ATOM 0 HA MET A 11 -9.433 -7.755 -1.254 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.849 -9.142 0.489 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.305 -9.039 1.458 1.00 0.00 H new ATOM 0 HG2 MET A 11 -9.256 -10.051 -1.427 1.00 0.00 H new ATOM 0 HG3 MET A 11 -9.184 -11.101 -0.026 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.221 -8.409 -1.693 1.00 0.00 H new ATOM 0 HE2 MET A 11 -10.828 -9.244 -2.421 1.00 0.00 H new ATOM 0 HE3 MET A 11 -12.417 -10.044 -2.368 1.00 0.00 H new TER 164 MET A 11