USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (27 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 Set 1.1: A 6 SER OG : rot -60:sc= -0.435 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -134:sc= -2.56! (180deg=-5.17!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.187 X(o=-0.19,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.130 0.642 -2.544 1.00 0.00 N ATOM 2 CA GLY A 2 3.886 -0.629 -2.343 1.00 0.00 C ATOM 3 C GLY A 2 3.677 -1.140 -0.918 1.00 0.00 C ATOM 4 O GLY A 2 3.625 -2.330 -0.677 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.551 -1.379 -3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.948 -0.464 -2.527 1.00 0.00 H new ATOM 8 N LYS A 3 3.557 -0.253 0.028 1.00 0.00 N ATOM 9 CA LYS A 3 3.351 -0.691 1.434 1.00 0.00 C ATOM 10 C LYS A 3 1.905 -0.385 1.839 1.00 0.00 C ATOM 11 O LYS A 3 1.387 -0.972 2.743 1.00 0.00 O ATOM 12 CB LYS A 3 4.340 0.052 2.341 1.00 0.00 C ATOM 13 CG LYS A 3 4.207 1.562 2.130 1.00 0.00 C ATOM 14 CD LYS A 3 5.507 2.250 2.556 1.00 0.00 C ATOM 15 CE LYS A 3 6.415 2.433 1.337 1.00 0.00 C ATOM 16 NZ LYS A 3 7.804 2.725 1.794 1.00 0.00 N ATOM 0 H LYS A 3 3.593 0.757 -0.112 1.00 0.00 H new ATOM 0 HA LYS A 3 3.526 -1.762 1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.147 -0.197 3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.359 -0.266 2.121 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.995 1.777 1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.370 1.949 2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.287 3.218 3.007 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.015 1.653 3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.404 1.532 0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.046 3.248 0.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.422 2.850 0.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.807 3.596 2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.153 1.934 2.371 1.00 0.00 H new ATOM 30 N VAL A 4 1.286 0.498 1.118 1.00 0.00 N ATOM 31 CA VAL A 4 -0.071 0.984 1.226 1.00 0.00 C ATOM 32 C VAL A 4 -1.167 0.039 0.786 1.00 0.00 C ATOM 33 O VAL A 4 -1.997 -0.475 1.510 1.00 0.00 O ATOM 34 CB VAL A 4 -0.027 1.945 0.205 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.476 3.250 0.702 1.00 0.00 C ATOM 36 CG2 VAL A 4 0.861 1.334 -0.728 1.00 0.00 C ATOM 0 H VAL A 4 1.771 0.954 0.346 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.303 1.245 2.259 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.000 2.190 -0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.496 3.968 -0.118 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.181 3.617 1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.483 3.124 1.099 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.988 1.988 -1.591 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.828 1.166 -0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.446 0.380 -1.054 1.00 0.00 H new ATOM 46 N LEU A 5 -1.015 -0.252 -0.455 1.00 0.00 N ATOM 47 CA LEU A 5 -1.739 -1.220 -1.183 1.00 0.00 C ATOM 48 C LEU A 5 -1.765 -2.336 -0.255 1.00 0.00 C ATOM 49 O LEU A 5 -2.411 -3.362 -0.312 1.00 0.00 O ATOM 50 CB LEU A 5 -0.706 -1.395 -2.114 1.00 0.00 C ATOM 51 CG LEU A 5 -0.874 -0.262 -3.023 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.439 -0.194 -3.714 1.00 0.00 C ATOM 53 CD2 LEU A 5 -2.084 -0.616 -3.894 1.00 0.00 C ATOM 0 H LEU A 5 -0.321 0.223 -1.032 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.739 -1.051 -1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.273 -1.384 -1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.794 -2.347 -2.638 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.088 0.720 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.432 0.629 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.228 -0.030 -2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.622 -1.131 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.271 0.191 -4.603 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.883 -1.538 -4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.961 -0.753 -3.261 1.00 0.00 H new ATOM 65 N SER A 6 -0.890 -1.998 0.574 1.00 0.00 N ATOM 66 CA SER A 6 -0.429 -2.695 1.662 1.00 0.00 C ATOM 67 C SER A 6 -0.708 -1.961 2.948 1.00 0.00 C ATOM 68 O SER A 6 -1.059 -2.558 3.945 1.00 0.00 O ATOM 69 CB SER A 6 1.012 -2.821 1.242 1.00 0.00 C ATOM 70 OG SER A 6 1.854 -3.151 2.337 1.00 0.00 O ATOM 0 H SER A 6 -0.418 -1.098 0.487 1.00 0.00 H new ATOM 0 HA SER A 6 -0.888 -3.656 1.892 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.100 -3.587 0.472 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.344 -1.883 0.798 1.00 0.00 H new ATOM 0 HG SER A 6 1.793 -2.450 3.019 1.00 0.00 H new ATOM 76 N LYS A 7 -0.575 -0.678 2.948 1.00 0.00 N ATOM 77 CA LYS A 7 -0.872 0.051 4.160 1.00 0.00 C ATOM 78 C LYS A 7 -2.238 0.756 4.064 1.00 0.00 C ATOM 79 O LYS A 7 -2.798 1.141 5.071 1.00 0.00 O ATOM 80 CB LYS A 7 0.256 1.024 4.575 1.00 0.00 C ATOM 81 CG LYS A 7 1.576 0.259 4.820 1.00 0.00 C ATOM 82 CD LYS A 7 1.323 -1.119 5.450 1.00 0.00 C ATOM 83 CE LYS A 7 2.636 -1.675 6.003 1.00 0.00 C ATOM 84 NZ LYS A 7 3.653 -1.721 4.917 1.00 0.00 N ATOM 0 H LYS A 7 -0.272 -0.114 2.154 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.933 -0.686 4.961 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.403 1.772 3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.033 1.559 5.480 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.106 0.136 3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.221 0.846 5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.586 -1.036 6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.911 -1.801 4.706 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.991 -1.050 6.822 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.478 -2.674 6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.139 -2.640 4.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.185 -1.595 3.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.347 -0.960 5.059 1.00 0.00 H new ATOM 98 N ILE A 8 -2.760 1.013 2.871 1.00 0.00 N ATOM 99 CA ILE A 8 -3.977 1.739 2.723 1.00 0.00 C ATOM 100 C ILE A 8 -5.077 0.796 2.398 1.00 0.00 C ATOM 101 O ILE A 8 -6.097 0.601 3.030 1.00 0.00 O ATOM 102 CB ILE A 8 -3.731 2.543 1.507 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.970 3.741 1.881 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.919 2.836 0.739 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.788 3.114 2.477 1.00 0.00 C ATOM 0 H ILE A 8 -2.338 0.717 1.991 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.243 2.309 3.613 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.137 1.943 0.818 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.723 4.363 1.021 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.508 4.373 2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.650 3.429 -0.135 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.383 1.904 0.417 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.622 3.397 1.355 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.099 3.887 2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.091 2.499 3.324 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.294 2.489 1.733 1.00 0.00 H new ATOM 117 N PHE A 9 -4.733 0.261 1.314 1.00 0.00 N ATOM 118 CA PHE A 9 -5.399 -0.697 0.528 1.00 0.00 C ATOM 119 C PHE A 9 -5.169 -2.000 1.230 1.00 0.00 C ATOM 120 O PHE A 9 -6.019 -2.864 1.310 1.00 0.00 O ATOM 121 CB PHE A 9 -4.478 -0.634 -0.650 1.00 0.00 C ATOM 122 CG PHE A 9 -4.287 0.769 -1.227 1.00 0.00 C ATOM 123 CD1 PHE A 9 -5.297 1.448 -1.856 1.00 0.00 C ATOM 124 CD2 PHE A 9 -3.032 1.358 -1.161 1.00 0.00 C ATOM 125 CE1 PHE A 9 -5.036 2.708 -2.394 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.750 2.587 -1.697 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.762 3.285 -2.325 1.00 0.00 C ATOM 0 H PHE A 9 -3.844 0.518 0.885 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.462 -0.571 0.322 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.505 -1.029 -0.357 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.864 -1.286 -1.433 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.283 1.013 -1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.239 0.821 -0.663 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.836 3.252 -2.875 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.755 3.002 -1.629 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.575 4.258 -2.755 1.00 0.00 H new ATOM 137 N GLY A 10 -3.961 -2.139 1.742 1.00 0.00 N ATOM 138 CA GLY A 10 -3.645 -3.413 2.448 1.00 0.00 C ATOM 139 C GLY A 10 -3.633 -4.562 1.438 1.00 0.00 C ATOM 140 O GLY A 10 -2.588 -5.061 1.070 1.00 0.00 O ATOM 0 H GLY A 10 -3.211 -1.449 1.701 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.676 -3.338 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.385 -3.605 3.225 1.00 0.00 H new ATOM 144 N ASN A 11 -4.785 -4.984 0.984 1.00 0.00 N ATOM 145 CA ASN A 11 -4.830 -6.102 -0.002 1.00 0.00 C ATOM 146 C ASN A 11 -3.780 -7.143 0.385 1.00 0.00 C ATOM 147 O ASN A 11 -3.393 -7.977 -0.410 1.00 0.00 O ATOM 148 CB ASN A 11 -4.515 -5.564 -1.403 1.00 0.00 C ATOM 149 CG ASN A 11 -5.796 -5.510 -2.242 1.00 0.00 C ATOM 150 OD1 ASN A 11 -6.154 -4.469 -2.756 1.00 0.00 O ATOM 151 ND2 ASN A 11 -6.503 -6.595 -2.407 1.00 0.00 N ATOM 0 H ASN A 11 -5.693 -4.604 1.253 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.822 -6.553 -0.003 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.076 -4.569 -1.330 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.778 -6.203 -1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.355 -6.568 -2.967 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.203 -7.469 -1.976 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 3.132 1.216 -3.717 1.00 0.00 C HETATM 160 O1 MYR A 1 3.741 0.748 -4.657 1.00 0.00 O HETATM 161 C2 MYR A 1 3.049 2.730 -3.481 1.00 0.00 C HETATM 162 C3 MYR A 1 1.754 3.293 -4.104 1.00 0.00 C HETATM 163 C4 MYR A 1 0.698 3.607 -3.024 1.00 0.00 C HETATM 164 C5 MYR A 1 0.084 4.984 -3.287 1.00 0.00 C HETATM 165 C6 MYR A 1 1.106 6.080 -2.932 1.00 0.00 C HETATM 166 C7 MYR A 1 1.659 6.760 -4.196 1.00 0.00 C HETATM 167 C8 MYR A 1 1.160 8.205 -4.256 1.00 0.00 C HETATM 168 C9 MYR A 1 -0.366 8.211 -4.355 1.00 0.00 C HETATM 169 C10 MYR A 1 -0.936 9.292 -3.436 1.00 0.00 C HETATM 170 C11 MYR A 1 -2.452 9.375 -3.627 1.00 0.00 C HETATM 171 C12 MYR A 1 -2.771 10.283 -4.817 1.00 0.00 C HETATM 172 C13 MYR A 1 -3.372 11.596 -4.308 1.00 0.00 C HETATM 173 C14 MYR A 1 -3.754 12.478 -5.497 1.00 0.00 C HETATM 0 H143 MYR A 1 -2.866 12.692 -6.091 1.00 0.00 H new HETATM 0 H142 MYR A 1 -4.487 11.959 -6.114 1.00 0.00 H new HETATM 0 H141 MYR A 1 -4.182 13.413 -5.134 1.00 0.00 H new HETATM 0 H132 MYR A 1 -4.250 11.393 -3.696 1.00 0.00 H new HETATM 0 H131 MYR A 1 -2.654 12.115 -3.673 1.00 0.00 H new HETATM 0 H122 MYR A 1 -1.865 10.483 -5.389 1.00 0.00 H new HETATM 0 H121 MYR A 1 -3.470 9.787 -5.490 1.00 0.00 H new HETATM 0 H112 MYR A 1 -2.862 8.379 -3.796 1.00 0.00 H new HETATM 0 H111 MYR A 1 -2.922 9.764 -2.724 1.00 0.00 H new HETATM 0 H102 MYR A 1 -0.702 9.062 -2.397 1.00 0.00 H new HETATM 0 H101 MYR A 1 -0.477 10.255 -3.661 1.00 0.00 H new HETATM 0 H92 MYR A 1 -0.673 8.396 -5.384 1.00 0.00 H new HETATM 0 H91 MYR A 1 -0.762 7.235 -4.075 1.00 0.00 H new HETATM 0 H82 MYR A 1 1.480 8.749 -3.367 1.00 0.00 H new HETATM 0 H81 MYR A 1 1.593 8.716 -5.116 1.00 0.00 H new HETATM 0 H72 MYR A 1 2.749 6.740 -4.186 1.00 0.00 H new HETATM 0 H71 MYR A 1 1.339 6.216 -5.085 1.00 0.00 H new HETATM 0 H62 MYR A 1 0.635 6.826 -2.292 1.00 0.00 H new HETATM 0 H61 MYR A 1 1.927 5.644 -2.362 1.00 0.00 H new HETATM 0 H52 MYR A 1 -0.208 5.070 -4.334 1.00 0.00 H new HETATM 0 H51 MYR A 1 -0.821 5.110 -2.693 1.00 0.00 H new HETATM 0 H42 MYR A 1 -0.080 2.844 -3.030 1.00 0.00 H new HETATM 0 H41 MYR A 1 1.157 3.586 -2.036 1.00 0.00 H new HETATM 0 H32 MYR A 1 1.983 4.199 -4.665 1.00 0.00 H new HETATM 0 H31 MYR A 1 1.347 2.573 -4.814 1.00 0.00 H new HETATM 0 H22 MYR A 1 3.069 2.941 -2.412 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.917 3.223 -3.920 1.00 0.00 H new