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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -13:sc= 0.886! USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.253) USER MOD Single : A 11 ASN : amide:sc=-0.00131 X(o=-0.0013,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.926 2.956 2.121 1.00 0.00 N ATOM 2 CA GLY A 2 -5.758 3.547 3.483 1.00 0.00 C ATOM 3 C GLY A 2 -4.307 3.957 3.756 1.00 0.00 C ATOM 4 O GLY A 2 -3.783 4.882 3.181 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.406 4.418 3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.078 2.824 4.234 1.00 0.00 H new ATOM 8 N LYS A 3 -3.685 3.269 4.664 1.00 0.00 N ATOM 9 CA LYS A 3 -2.263 3.545 5.051 1.00 0.00 C ATOM 10 C LYS A 3 -1.441 2.361 4.612 1.00 0.00 C ATOM 11 O LYS A 3 -0.227 2.352 4.605 1.00 0.00 O ATOM 12 CB LYS A 3 -2.243 3.642 6.550 1.00 0.00 C ATOM 13 CG LYS A 3 -3.157 4.790 6.986 1.00 0.00 C ATOM 14 CD LYS A 3 -2.354 5.818 7.783 1.00 0.00 C ATOM 15 CE LYS A 3 -2.151 5.320 9.215 1.00 0.00 C ATOM 16 NZ LYS A 3 -2.093 6.488 10.137 1.00 0.00 N ATOM 0 H LYS A 3 -4.112 2.498 5.177 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.871 4.456 4.600 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.579 2.704 6.993 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.226 3.815 6.903 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.604 5.263 6.112 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.976 4.404 7.593 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.388 5.987 7.307 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.877 6.774 7.792 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.967 4.656 9.501 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.230 4.741 9.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.955 6.154 11.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.300 7.105 9.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.983 7.022 10.077 1.00 0.00 H new ATOM 30 N VAL A 4 -2.152 1.404 4.180 1.00 0.00 N ATOM 31 CA VAL A 4 -1.646 0.193 3.632 1.00 0.00 C ATOM 32 C VAL A 4 -1.462 0.580 2.200 1.00 0.00 C ATOM 33 O VAL A 4 -0.934 -0.088 1.356 1.00 0.00 O ATOM 34 CB VAL A 4 -2.866 -0.664 3.779 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.040 0.262 3.385 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.814 -1.854 2.861 1.00 0.00 C ATOM 0 H VAL A 4 -3.171 1.435 4.195 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.747 -0.269 4.040 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.960 -1.062 4.789 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.979 -0.287 3.464 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.065 1.122 4.054 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.905 0.604 2.359 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.714 -2.455 2.993 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.753 -1.514 1.827 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.937 -2.457 3.097 1.00 0.00 H new ATOM 46 N LEU A 5 -2.056 1.698 2.000 1.00 0.00 N ATOM 47 CA LEU A 5 -2.228 2.354 0.802 1.00 0.00 C ATOM 48 C LEU A 5 -0.939 2.516 0.100 1.00 0.00 C ATOM 49 O LEU A 5 -0.884 3.021 -1.006 1.00 0.00 O ATOM 50 CB LEU A 5 -2.831 3.652 1.215 1.00 0.00 C ATOM 51 CG LEU A 5 -2.798 4.646 0.054 1.00 0.00 C ATOM 52 CD1 LEU A 5 -3.886 5.708 0.225 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.425 5.329 -0.005 1.00 0.00 C ATOM 0 H LEU A 5 -2.472 2.215 2.774 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.856 1.819 0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.860 3.496 1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.286 4.059 2.067 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.978 4.102 -0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.847 6.407 -0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.864 5.227 0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.724 6.248 1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.406 6.037 -0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.242 5.860 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.650 4.577 -0.152 1.00 0.00 H new ATOM 65 N SER A 6 0.111 2.105 0.723 1.00 0.00 N ATOM 66 CA SER A 6 1.397 2.256 0.063 1.00 0.00 C ATOM 67 C SER A 6 2.144 0.919 -0.165 1.00 0.00 C ATOM 68 O SER A 6 3.256 0.909 -0.655 1.00 0.00 O ATOM 69 CB SER A 6 2.224 3.251 0.880 1.00 0.00 C ATOM 70 OG SER A 6 3.556 3.291 0.388 1.00 0.00 O ATOM 0 H SER A 6 0.128 1.677 1.649 1.00 0.00 H new ATOM 0 HA SER A 6 1.232 2.636 -0.945 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.776 4.243 0.823 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.224 2.961 1.931 1.00 0.00 H new ATOM 0 HG SER A 6 3.702 2.538 -0.222 1.00 0.00 H new ATOM 76 N LYS A 7 1.560 -0.198 0.176 1.00 0.00 N ATOM 77 CA LYS A 7 2.234 -1.512 -0.024 1.00 0.00 C ATOM 78 C LYS A 7 1.452 -2.277 -1.082 1.00 0.00 C ATOM 79 O LYS A 7 1.991 -2.852 -2.006 1.00 0.00 O ATOM 80 CB LYS A 7 2.151 -2.247 1.288 1.00 0.00 C ATOM 81 CG LYS A 7 0.870 -1.773 1.946 1.00 0.00 C ATOM 82 CD LYS A 7 0.671 -2.516 3.266 1.00 0.00 C ATOM 83 CE LYS A 7 1.723 -2.047 4.274 1.00 0.00 C ATOM 84 NZ LYS A 7 1.078 -1.804 5.594 1.00 0.00 N ATOM 0 H LYS A 7 0.630 -0.256 0.591 1.00 0.00 H new ATOM 0 HA LYS A 7 3.272 -1.401 -0.339 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.135 -3.326 1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.016 -2.029 1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.916 -0.699 2.124 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.022 -1.950 1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.330 -2.329 3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.756 -3.591 3.108 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.506 -2.799 4.374 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.201 -1.134 3.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.798 -1.837 6.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.623 -0.869 5.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.361 -2.537 5.770 1.00 0.00 H new ATOM 98 N ILE A 8 0.155 -2.231 -0.946 1.00 0.00 N ATOM 99 CA ILE A 8 -0.750 -2.877 -1.914 1.00 0.00 C ATOM 100 C ILE A 8 -0.586 -2.142 -3.230 1.00 0.00 C ATOM 101 O ILE A 8 -1.210 -2.394 -4.241 1.00 0.00 O ATOM 102 CB ILE A 8 -2.133 -3.063 -1.302 1.00 0.00 C ATOM 103 CG1 ILE A 8 -3.267 -2.585 -2.172 1.00 0.00 C ATOM 104 CG2 ILE A 8 -2.160 -2.391 0.025 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.361 -1.123 -1.943 1.00 0.00 C ATOM 0 H ILE A 8 -0.320 -1.756 -0.178 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.510 -3.912 -2.160 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.298 -4.135 -1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.074 -2.805 -3.222 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.200 -3.083 -1.908 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.145 -2.516 0.476 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.405 -2.836 0.673 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.950 -1.329 -0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.169 -0.711 -2.548 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.563 -0.932 -0.889 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.420 -0.650 -2.224 1.00 0.00 H new ATOM 117 N PHE A 9 0.375 -1.263 -3.166 1.00 0.00 N ATOM 118 CA PHE A 9 0.845 -0.434 -4.299 1.00 0.00 C ATOM 119 C PHE A 9 2.129 -1.042 -4.857 1.00 0.00 C ATOM 120 O PHE A 9 2.560 -0.729 -5.948 1.00 0.00 O ATOM 121 CB PHE A 9 1.116 0.928 -3.695 1.00 0.00 C ATOM 122 CG PHE A 9 -0.146 1.205 -2.984 1.00 0.00 C ATOM 123 CD1 PHE A 9 -0.462 0.578 -1.773 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.087 1.973 -3.631 1.00 0.00 C ATOM 125 CE1 PHE A 9 -1.706 0.730 -1.280 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.332 2.147 -3.103 1.00 0.00 C ATOM 127 CZ PHE A 9 -2.638 1.510 -1.937 1.00 0.00 C ATOM 0 H PHE A 9 0.887 -1.079 -2.303 1.00 0.00 H new ATOM 0 HA PHE A 9 0.126 -0.374 -5.116 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.970 0.911 -3.018 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.328 1.678 -4.457 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.273 -0.013 -1.247 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.836 2.444 -4.570 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.979 0.236 -0.359 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.059 2.775 -3.597 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.628 1.617 -1.519 1.00 0.00 H new ATOM 137 N GLY A 10 2.730 -1.919 -4.099 1.00 0.00 N ATOM 138 CA GLY A 10 3.992 -2.579 -4.548 1.00 0.00 C ATOM 139 C GLY A 10 4.766 -1.647 -5.481 1.00 0.00 C ATOM 140 O GLY A 10 5.431 -2.086 -6.398 1.00 0.00 O ATOM 0 H GLY A 10 2.398 -2.210 -3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.606 -2.834 -3.684 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.761 -3.512 -5.062 1.00 0.00 H new ATOM 144 N ASN A 11 4.687 -0.364 -5.258 1.00 0.00 N ATOM 145 CA ASN A 11 5.420 0.587 -6.138 1.00 0.00 C ATOM 146 C ASN A 11 5.135 2.023 -5.683 1.00 0.00 C ATOM 147 O ASN A 11 6.019 2.734 -5.251 1.00 0.00 O ATOM 148 CB ASN A 11 4.964 0.379 -7.594 1.00 0.00 C ATOM 149 CG ASN A 11 4.368 1.672 -8.162 1.00 0.00 C ATOM 150 OD1 ASN A 11 5.090 2.572 -8.541 1.00 0.00 O ATOM 151 ND2 ASN A 11 3.071 1.801 -8.238 1.00 0.00 N ATOM 0 H ASN A 11 4.148 0.065 -4.506 1.00 0.00 H new ATOM 0 HA ASN A 11 6.493 0.408 -6.075 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.810 0.063 -8.204 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.223 -0.420 -7.638 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.665 2.657 -8.615 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.464 1.046 -7.920 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.136 3.747 1.114 1.00 0.00 C HETATM 160 O1 MYR A 1 -6.190 4.957 1.202 1.00 0.00 O HETATM 161 C2 MYR A 1 -5.728 2.978 -0.163 1.00 0.00 C HETATM 162 C3 MYR A 1 -6.359 1.580 -0.139 1.00 0.00 C HETATM 163 C4 MYR A 1 -5.297 0.446 -0.256 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.898 -0.841 0.350 1.00 0.00 C HETATM 165 C6 MYR A 1 -7.128 -1.317 -0.441 1.00 0.00 C HETATM 166 C7 MYR A 1 -6.703 -2.314 -1.521 1.00 0.00 C HETATM 167 C8 MYR A 1 -7.926 -2.713 -2.353 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.623 -2.516 -3.840 1.00 0.00 C HETATM 169 C10 MYR A 1 -7.319 -1.039 -4.112 1.00 0.00 C HETATM 170 C11 MYR A 1 -5.952 -0.919 -4.796 1.00 0.00 C HETATM 171 C12 MYR A 1 -5.475 0.544 -4.797 1.00 0.00 C HETATM 172 C13 MYR A 1 -6.647 1.501 -5.045 1.00 0.00 C HETATM 173 C14 MYR A 1 -7.273 1.216 -6.412 1.00 0.00 C HETATM 0 H143 MYR A 1 -6.524 1.356 -7.191 1.00 0.00 H new HETATM 0 H142 MYR A 1 -7.637 0.189 -6.439 1.00 0.00 H new HETATM 0 H141 MYR A 1 -8.105 1.900 -6.581 1.00 0.00 H new HETATM 0 H132 MYR A 1 -7.395 1.384 -4.261 1.00 0.00 H new HETATM 0 H131 MYR A 1 -6.300 2.533 -5.003 1.00 0.00 H new HETATM 0 H122 MYR A 1 -5.005 0.778 -3.842 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.717 0.683 -5.568 1.00 0.00 H new HETATM 0 H112 MYR A 1 -5.224 -1.544 -4.279 1.00 0.00 H new HETATM 0 H111 MYR A 1 -6.018 -1.287 -5.820 1.00 0.00 H new HETATM 0 H102 MYR A 1 -8.094 -0.607 -4.745 1.00 0.00 H new HETATM 0 H101 MYR A 1 -7.321 -0.478 -3.178 1.00 0.00 H new HETATM 0 H92 MYR A 1 -6.773 -3.132 -4.133 1.00 0.00 H new HETATM 0 H91 MYR A 1 -8.473 -2.839 -4.441 1.00 0.00 H new HETATM 0 H82 MYR A 1 -8.186 -3.754 -2.159 1.00 0.00 H new HETATM 0 H81 MYR A 1 -8.787 -2.110 -2.064 1.00 0.00 H new HETATM 0 H72 MYR A 1 -5.942 -1.870 -2.163 1.00 0.00 H new HETATM 0 H71 MYR A 1 -6.258 -3.197 -1.062 1.00 0.00 H new HETATM 0 H62 MYR A 1 -7.846 -1.783 0.234 1.00 0.00 H new HETATM 0 H61 MYR A 1 -7.628 -0.464 -0.899 1.00 0.00 H new HETATM 0 H52 MYR A 1 -5.143 -1.627 0.358 1.00 0.00 H new HETATM 0 H51 MYR A 1 -6.180 -0.659 1.387 1.00 0.00 H new HETATM 0 H42 MYR A 1 -5.026 0.285 -1.299 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.384 0.724 0.271 1.00 0.00 H new HETATM 0 H32 MYR A 1 -6.921 1.454 0.787 1.00 0.00 H new HETATM 0 H31 MYR A 1 -7.072 1.492 -0.959 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.056 3.522 -1.049 1.00 0.00 H new HETATM 0 H21 MYR A 1 -4.643 2.898 -0.222 1.00 0.00 H new