USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.366 1.261 -0.289 1.00 0.00 N HETATM 2 CA PCA A 1 2.634 0.670 0.099 1.00 0.00 C HETATM 3 CB PCA A 1 2.764 0.966 1.605 1.00 0.00 C HETATM 4 CG PCA A 1 1.320 1.239 2.049 1.00 0.00 C HETATM 5 CD PCA A 1 0.609 1.586 0.754 1.00 0.00 C HETATM 6 OE PCA A 1 -0.470 2.174 0.709 1.00 0.00 O HETATM 7 C PCA A 1 2.662 -0.834 -0.194 1.00 0.00 C HETATM 8 O PCA A 1 1.663 -1.517 0.018 1.00 0.00 O HETATM 0 H2 PCA A 1 1.379 2.279 -0.078 1.00 0.00 H new HETATM 0 HA PCA A 1 3.470 1.085 -0.464 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.195 0.122 2.143 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.409 1.825 1.790 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.876 0.367 2.529 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.269 2.058 2.766 1.00 0.00 H new ATOM 15 N PRO A 2 3.830 -1.314 -0.700 1.00 0.00 N ATOM 16 CA PRO A 2 3.979 -2.719 -1.037 1.00 0.00 C ATOM 17 C PRO A 2 4.135 -3.571 0.224 1.00 0.00 C ATOM 18 O PRO A 2 4.948 -4.493 0.258 1.00 0.00 O ATOM 19 CB PRO A 2 5.193 -2.779 -1.948 1.00 0.00 C ATOM 20 CG PRO A 2 5.953 -1.483 -1.716 1.00 0.00 C ATOM 21 CD PRO A 2 5.036 -0.533 -0.965 1.00 0.00 C ATOM 0 HA PRO A 2 3.101 -3.127 -1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.814 -3.643 -1.714 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.894 -2.875 -2.992 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.861 -1.670 -1.143 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.261 -1.046 -2.666 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.496 -0.188 -0.039 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.812 0.353 -1.559 1.00 0.00 H new ATOM 29 N ASP A 3 3.343 -3.232 1.231 1.00 0.00 N ATOM 30 CA ASP A 3 3.383 -3.955 2.491 1.00 0.00 C ATOM 31 C ASP A 3 2.447 -5.162 2.412 1.00 0.00 C ATOM 32 O ASP A 3 1.390 -5.092 1.788 1.00 0.00 O ATOM 33 CB ASP A 3 2.916 -3.069 3.648 1.00 0.00 C ATOM 34 CG ASP A 3 4.034 -2.544 4.552 1.00 0.00 C ATOM 35 OD1 ASP A 3 5.031 -1.984 4.074 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.847 -2.731 5.814 1.00 0.00 O ATOM 0 H ASP A 3 2.670 -2.466 1.200 1.00 0.00 H new ATOM 0 HA ASP A 3 4.412 -4.268 2.668 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.371 -2.219 3.238 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.212 -3.635 4.258 1.00 0.00 H new ATOM 42 N PRO A 4 2.881 -6.270 3.070 1.00 0.00 N ATOM 43 CA PRO A 4 2.093 -7.491 3.080 1.00 0.00 C ATOM 44 C PRO A 4 0.893 -7.361 4.019 1.00 0.00 C ATOM 45 O PRO A 4 -0.133 -8.010 3.815 1.00 0.00 O ATOM 46 CB PRO A 4 3.064 -8.582 3.504 1.00 0.00 C ATOM 47 CG PRO A 4 4.233 -7.867 4.163 1.00 0.00 C ATOM 48 CD PRO A 4 4.128 -6.389 3.820 1.00 0.00 C ATOM 0 HA PRO A 4 1.658 -7.719 2.107 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.591 -9.278 4.197 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.397 -9.164 2.645 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.209 -8.011 5.243 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.179 -8.275 3.808 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.109 -5.774 4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.980 -6.059 3.226 1.00 0.00 H new ATOM 56 N ASN A 5 1.058 -6.518 5.027 1.00 0.00 N ATOM 57 CA ASN A 5 0.001 -6.296 5.998 1.00 0.00 C ATOM 58 C ASN A 5 -1.138 -5.517 5.336 1.00 0.00 C ATOM 59 O ASN A 5 -2.305 -5.879 5.474 1.00 0.00 O ATOM 60 CB ASN A 5 0.507 -5.474 7.186 1.00 0.00 C ATOM 61 CG ASN A 5 -0.153 -5.929 8.488 1.00 0.00 C ATOM 62 OD1 ASN A 5 0.291 -6.850 9.151 1.00 0.00 O ATOM 63 ND2 ASN A 5 -1.238 -5.231 8.818 1.00 0.00 N ATOM 0 H ASN A 5 1.909 -5.980 5.192 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.341 -7.269 6.352 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.589 -5.575 7.268 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.297 -4.418 7.018 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.750 -5.457 9.671 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.557 -4.471 8.218 1.00 0.00 H new ATOM 70 N ALA A 6 -0.758 -4.461 4.630 1.00 0.00 N ATOM 71 CA ALA A 6 -1.732 -3.629 3.945 1.00 0.00 C ATOM 72 C ALA A 6 -2.229 -4.356 2.694 1.00 0.00 C ATOM 73 O ALA A 6 -3.314 -4.066 2.193 1.00 0.00 O ATOM 74 CB ALA A 6 -1.107 -2.272 3.622 1.00 0.00 C ATOM 0 H ALA A 6 0.211 -4.163 4.518 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.596 -3.446 4.583 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.838 -1.648 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.799 -1.784 4.547 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.237 -2.415 2.981 1.00 0.00 H new ATOM 80 N PHE A 7 -1.411 -5.287 2.225 1.00 0.00 N ATOM 81 CA PHE A 7 -1.753 -6.057 1.042 1.00 0.00 C ATOM 82 C PHE A 7 -2.982 -6.932 1.294 1.00 0.00 C ATOM 83 O PHE A 7 -3.718 -7.258 0.365 1.00 0.00 O ATOM 84 CB PHE A 7 -0.555 -6.957 0.733 1.00 0.00 C ATOM 85 CG PHE A 7 -0.847 -8.050 -0.297 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.415 -9.222 0.097 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.541 -7.850 -1.607 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.687 -10.235 -0.860 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.812 -8.863 -2.563 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.379 -10.035 -2.170 1.00 0.00 C ATOM 0 H PHE A 7 -0.512 -5.525 2.644 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.982 -5.386 0.214 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.266 -6.339 0.369 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.217 -7.425 1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.659 -9.382 1.137 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.091 -6.919 -1.920 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.139 -11.165 -0.548 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.568 -8.703 -3.603 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.585 -10.806 -2.897 1.00 0.00 H new ATOM 100 N TYR A 8 -3.167 -7.288 2.558 1.00 0.00 N ATOM 101 CA TYR A 8 -4.294 -8.120 2.944 1.00 0.00 C ATOM 102 C TYR A 8 -5.594 -7.312 2.948 1.00 0.00 C ATOM 103 O TYR A 8 -6.676 -7.871 2.774 1.00 0.00 O ATOM 104 CB TYR A 8 -3.999 -8.596 4.367 1.00 0.00 C ATOM 105 CG TYR A 8 -4.951 -9.682 4.870 1.00 0.00 C ATOM 106 CD1 TYR A 8 -6.274 -9.380 5.118 1.00 0.00 C ATOM 107 CD2 TYR A 8 -4.485 -10.965 5.076 1.00 0.00 C ATOM 108 CE1 TYR A 8 -7.170 -10.403 5.590 1.00 0.00 C ATOM 109 CE2 TYR A 8 -5.382 -11.990 5.549 1.00 0.00 C ATOM 110 CZ TYR A 8 -6.679 -11.657 5.783 1.00 0.00 C ATOM 111 OH TYR A 8 -7.526 -12.624 6.230 1.00 0.00 O ATOM 0 H TYR A 8 -2.555 -7.015 3.327 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.419 -8.947 2.245 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.978 -8.975 4.408 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.049 -7.742 5.042 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.638 -8.376 4.958 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.449 -11.201 4.883 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.208 -10.180 5.786 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.032 -12.998 5.713 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.039 -13.469 6.321 1.00 0.00 H new ATOM 121 N GLY A 9 -5.444 -6.012 3.150 1.00 0.00 N ATOM 122 CA GLY A 9 -6.593 -5.121 3.179 1.00 0.00 C ATOM 123 C GLY A 9 -7.131 -4.874 1.769 1.00 0.00 C ATOM 124 O GLY A 9 -8.284 -4.480 1.601 1.00 0.00 O ATOM 0 H GLY A 9 -4.545 -5.553 3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.377 -5.553 3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.311 -4.172 3.636 1.00 0.00 H new ATOM 128 N LEU A 10 -6.271 -5.115 0.791 1.00 0.00 N ATOM 129 CA LEU A 10 -6.645 -4.922 -0.599 1.00 0.00 C ATOM 130 C LEU A 10 -7.905 -5.735 -0.901 1.00 0.00 C ATOM 131 O LEU A 10 -8.627 -5.438 -1.852 1.00 0.00 O ATOM 132 CB LEU A 10 -5.468 -5.249 -1.522 1.00 0.00 C ATOM 133 CG LEU A 10 -5.597 -4.772 -2.969 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.238 -4.351 -3.531 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.273 -5.834 -3.839 1.00 0.00 C ATOM 0 H LEU A 10 -5.316 -5.442 0.934 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.886 -3.876 -0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.565 -4.812 -1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.326 -6.330 -1.528 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.238 -3.890 -2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.358 -4.016 -4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.832 -3.537 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.554 -5.199 -3.503 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.352 -5.469 -4.863 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.679 -6.748 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.270 -6.042 -3.450 1.00 0.00 H new ATOM 147 N MET A 11 -8.132 -6.745 -0.074 1.00 0.00 N ATOM 148 CA MET A 11 -9.293 -7.603 -0.240 1.00 0.00 C ATOM 149 C MET A 11 -10.509 -7.026 0.490 1.00 0.00 C ATOM 150 O MET A 11 -10.608 -5.815 0.677 1.00 0.00 O ATOM 151 CB MET A 11 -8.982 -8.996 0.309 1.00 0.00 C ATOM 152 CG MET A 11 -10.120 -9.972 0.006 1.00 0.00 C ATOM 153 SD MET A 11 -9.463 -11.484 -0.678 1.00 0.00 S ATOM 154 CE MET A 11 -10.093 -11.371 -2.344 1.00 0.00 C ATOM 0 H MET A 11 -7.531 -6.989 0.713 1.00 0.00 H new ATOM 0 HA MET A 11 -9.526 -7.666 -1.303 1.00 0.00 H new ATOM 0 HB2 MET A 11 -8.055 -9.365 -0.130 1.00 0.00 H new ATOM 0 HB3 MET A 11 -8.824 -8.939 1.386 1.00 0.00 H new ATOM 0 HG2 MET A 11 -10.677 -10.188 0.918 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.820 -9.520 -0.696 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.773 -12.243 -2.914 1.00 0.00 H new ATOM 0 HE2 MET A 11 -11.182 -11.333 -2.319 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.709 -10.468 -2.818 1.00 0.00 H new TER 164 MET A 11