USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 71 hydrogens (0 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 Single : A 5 ASN : amide:sc= -0.315 K(o=-0.31,f=-2.6!) 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 ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.850 -1.293 -0.806 1.00 0.00 N ATOM 16 CA PRO A 2 3.810 -2.707 -1.131 1.00 0.00 C ATOM 17 C PRO A 2 3.964 -3.564 0.126 1.00 0.00 C ATOM 18 O PRO A 2 4.700 -4.551 0.123 1.00 0.00 O ATOM 19 CB PRO A 2 4.936 -2.912 -2.132 1.00 0.00 C ATOM 20 CG PRO A 2 5.855 -1.711 -1.978 1.00 0.00 C ATOM 21 CD PRO A 2 5.113 -0.658 -1.172 1.00 0.00 C ATOM 0 HA PRO A 2 2.855 -3.014 -1.557 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.471 -3.841 -1.933 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.548 -2.979 -3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.778 -1.998 -1.473 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.135 -1.317 -2.955 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.679 -0.364 -0.288 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.947 0.245 -1.759 1.00 0.00 H new ATOM 29 N ASP A 3 3.259 -3.157 1.171 1.00 0.00 N ATOM 30 CA ASP A 3 3.309 -3.875 2.434 1.00 0.00 C ATOM 31 C ASP A 3 2.379 -5.089 2.361 1.00 0.00 C ATOM 32 O ASP A 3 1.316 -5.025 1.748 1.00 0.00 O ATOM 33 CB ASP A 3 2.840 -2.990 3.590 1.00 0.00 C ATOM 34 CG ASP A 3 3.918 -2.082 4.187 1.00 0.00 C ATOM 35 OD1 ASP A 3 5.109 -2.208 3.865 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.487 -1.205 5.029 1.00 0.00 O ATOM 0 H ASP A 3 2.650 -2.339 1.169 1.00 0.00 H new ATOM 0 HA ASP A 3 4.341 -4.179 2.609 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.015 -2.369 3.241 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.446 -3.629 4.380 1.00 0.00 H new ATOM 42 N PRO A 4 2.828 -6.196 3.013 1.00 0.00 N ATOM 43 CA PRO A 4 2.049 -7.422 3.029 1.00 0.00 C ATOM 44 C PRO A 4 0.856 -7.302 3.980 1.00 0.00 C ATOM 45 O PRO A 4 -0.169 -7.952 3.782 1.00 0.00 O ATOM 46 CB PRO A 4 3.030 -8.506 3.441 1.00 0.00 C ATOM 47 CG PRO A 4 4.201 -7.784 4.089 1.00 0.00 C ATOM 48 CD PRO A 4 4.083 -6.308 3.750 1.00 0.00 C ATOM 0 HA PRO A 4 1.606 -7.651 2.060 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.569 -9.206 4.138 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.358 -9.085 2.578 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.189 -7.930 5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.146 -8.185 3.724 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.069 -5.695 4.651 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.927 -5.971 3.148 1.00 0.00 H new ATOM 56 N ASN A 5 1.031 -6.466 4.993 1.00 0.00 N ATOM 57 CA ASN A 5 -0.019 -6.252 5.975 1.00 0.00 C ATOM 58 C ASN A 5 -1.168 -5.475 5.328 1.00 0.00 C ATOM 59 O ASN A 5 -2.332 -5.843 5.477 1.00 0.00 O ATOM 60 CB ASN A 5 0.495 -5.434 7.161 1.00 0.00 C ATOM 61 CG ASN A 5 0.424 -6.244 8.458 1.00 0.00 C ATOM 62 OD1 ASN A 5 0.240 -7.450 8.458 1.00 0.00 O ATOM 63 ND2 ASN A 5 0.579 -5.515 9.559 1.00 0.00 N ATOM 0 H ASN A 5 1.883 -5.929 5.155 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.354 -7.228 6.327 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.524 -5.126 6.976 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.096 -4.524 7.263 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.547 -5.962 10.475 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.730 -4.509 9.487 1.00 0.00 H new ATOM 70 N ALA A 6 -0.799 -4.416 4.623 1.00 0.00 N ATOM 71 CA ALA A 6 -1.785 -3.585 3.952 1.00 0.00 C ATOM 72 C ALA A 6 -2.291 -4.309 2.704 1.00 0.00 C ATOM 73 O ALA A 6 -3.382 -4.019 2.214 1.00 0.00 O ATOM 74 CB ALA A 6 -1.167 -2.223 3.627 1.00 0.00 C ATOM 0 H ALA A 6 0.168 -4.114 4.502 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.643 -3.407 4.600 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.906 -1.599 3.124 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.850 -1.738 4.550 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.304 -2.361 2.975 1.00 0.00 H new ATOM 80 N PHE A 7 -1.476 -5.236 2.224 1.00 0.00 N ATOM 81 CA PHE A 7 -1.828 -6.003 1.041 1.00 0.00 C ATOM 82 C PHE A 7 -3.053 -6.881 1.303 1.00 0.00 C ATOM 83 O PHE A 7 -3.798 -7.205 0.379 1.00 0.00 O ATOM 84 CB PHE A 7 -0.631 -6.900 0.717 1.00 0.00 C ATOM 85 CG PHE A 7 -0.934 -7.994 -0.309 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.447 -7.663 -1.525 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.688 -9.297 -0.006 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.728 -8.679 -2.476 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.969 -10.312 -0.958 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.483 -9.981 -2.173 1.00 0.00 C ATOM 0 H PHE A 7 -0.572 -5.474 2.633 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.066 -5.330 0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.184 -6.280 0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.280 -7.366 1.637 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.640 -6.628 -1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.279 -9.559 0.959 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.137 -8.417 -3.441 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.775 -11.347 -0.718 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.697 -10.753 -2.897 1.00 0.00 H new ATOM 100 N TYR A 8 -3.223 -7.244 2.566 1.00 0.00 N ATOM 101 CA TYR A 8 -4.345 -8.079 2.960 1.00 0.00 C ATOM 102 C TYR A 8 -5.646 -7.275 2.983 1.00 0.00 C ATOM 103 O TYR A 8 -6.729 -7.834 2.819 1.00 0.00 O ATOM 104 CB TYR A 8 -4.032 -8.561 4.379 1.00 0.00 C ATOM 105 CG TYR A 8 -5.254 -9.071 5.146 1.00 0.00 C ATOM 106 CD1 TYR A 8 -6.038 -8.187 5.859 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.572 -10.413 5.124 1.00 0.00 C ATOM 108 CE1 TYR A 8 -7.189 -8.668 6.581 1.00 0.00 C ATOM 109 CE2 TYR A 8 -6.722 -10.893 5.846 1.00 0.00 C ATOM 110 CZ TYR A 8 -7.474 -9.997 6.539 1.00 0.00 C ATOM 111 OH TYR A 8 -8.560 -10.449 7.221 1.00 0.00 O ATOM 0 H TYR A 8 -2.603 -6.975 3.330 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.477 -8.902 2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.290 -9.358 4.326 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.580 -7.742 4.939 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.789 -7.136 5.876 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.958 -11.104 4.565 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.812 -7.988 7.143 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.981 -11.941 5.837 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.642 -11.418 7.100 1.00 0.00 H new ATOM 121 N GLY A 9 -5.497 -5.974 3.188 1.00 0.00 N ATOM 122 CA GLY A 9 -6.646 -5.087 3.233 1.00 0.00 C ATOM 123 C GLY A 9 -7.202 -4.835 1.830 1.00 0.00 C ATOM 124 O GLY A 9 -8.357 -4.443 1.677 1.00 0.00 O ATOM 0 H GLY A 9 -4.597 -5.513 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.422 -5.523 3.862 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.360 -4.140 3.690 1.00 0.00 H new ATOM 128 N LEU A 10 -6.352 -5.071 0.842 1.00 0.00 N ATOM 129 CA LEU A 10 -6.742 -4.874 -0.544 1.00 0.00 C ATOM 130 C LEU A 10 -7.970 -5.733 -0.850 1.00 0.00 C ATOM 131 O LEU A 10 -8.692 -5.471 -1.810 1.00 0.00 O ATOM 132 CB LEU A 10 -5.558 -5.139 -1.477 1.00 0.00 C ATOM 133 CG LEU A 10 -5.727 -4.670 -2.924 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.395 -4.190 -3.503 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.365 -5.764 -3.783 1.00 0.00 C ATOM 0 H LEU A 10 -5.394 -5.397 0.973 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.027 -3.836 -0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.676 -4.654 -1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.359 -6.211 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.407 -3.818 -2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.543 -3.862 -4.532 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.018 -3.358 -2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.674 -5.007 -3.482 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.474 -5.406 -4.807 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.730 -6.650 -3.774 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.346 -6.017 -3.381 1.00 0.00 H new ATOM 147 N MET A 11 -8.168 -6.744 -0.015 1.00 0.00 N ATOM 148 CA MET A 11 -9.297 -7.644 -0.185 1.00 0.00 C ATOM 149 C MET A 11 -10.536 -7.110 0.535 1.00 0.00 C ATOM 150 O MET A 11 -11.621 -7.679 0.418 1.00 0.00 O ATOM 151 CB MET A 11 -8.938 -9.023 0.371 1.00 0.00 C ATOM 152 CG MET A 11 -9.628 -10.133 -0.425 1.00 0.00 C ATOM 153 SD MET A 11 -8.499 -10.812 -1.630 1.00 0.00 S ATOM 154 CE MET A 11 -9.656 -11.307 -2.895 1.00 0.00 C ATOM 0 H MET A 11 -7.566 -6.959 0.780 1.00 0.00 H new ATOM 0 HA MET A 11 -9.522 -7.719 -1.249 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.858 -9.163 0.336 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.233 -9.085 1.418 1.00 0.00 H new ATOM 0 HG2 MET A 11 -9.968 -10.918 0.250 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.512 -9.738 -0.925 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.114 -11.754 -3.728 1.00 0.00 H new ATOM 0 HE2 MET A 11 -10.355 -12.035 -2.484 1.00 0.00 H new ATOM 0 HE3 MET A 11 -10.206 -10.434 -3.247 1.00 0.00 H new