USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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 -24:sc= 0.804 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.0416 K(o=-0.042,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.613 3.097 2.345 1.00 0.00 N ATOM 2 CA GLY A 2 -5.649 4.088 3.408 1.00 0.00 C ATOM 3 C GLY A 2 -4.216 4.263 3.921 1.00 0.00 C ATOM 4 O GLY A 2 -3.487 5.137 3.497 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.042 5.035 3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.308 3.763 4.213 1.00 0.00 H new ATOM 8 N LYS A 3 -3.811 3.404 4.806 1.00 0.00 N ATOM 9 CA LYS A 3 -2.423 3.438 5.357 1.00 0.00 C ATOM 10 C LYS A 3 -1.706 2.202 4.859 1.00 0.00 C ATOM 11 O LYS A 3 -0.515 2.024 5.010 1.00 0.00 O ATOM 12 CB LYS A 3 -2.522 3.369 6.866 1.00 0.00 C ATOM 13 CG LYS A 3 -2.595 4.781 7.456 1.00 0.00 C ATOM 14 CD LYS A 3 -1.335 5.063 8.276 1.00 0.00 C ATOM 15 CE LYS A 3 -1.501 4.477 9.679 1.00 0.00 C ATOM 16 NZ LYS A 3 -0.269 3.730 10.055 1.00 0.00 N ATOM 0 H LYS A 3 -4.395 2.658 5.184 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.892 4.340 5.052 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.406 2.800 7.154 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.658 2.842 7.271 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.692 5.515 6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.479 4.877 8.086 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.464 4.625 7.788 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.160 6.137 8.337 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.689 5.275 10.398 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.365 3.813 9.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.382 3.332 11.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.109 2.960 9.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.546 4.376 10.044 1.00 0.00 H new ATOM 30 N VAL A 4 -2.463 1.368 4.246 1.00 0.00 N ATOM 31 CA VAL A 4 -2.007 0.139 3.669 1.00 0.00 C ATOM 32 C VAL A 4 -1.753 0.488 2.253 1.00 0.00 C ATOM 33 O VAL A 4 -1.241 -0.249 1.487 1.00 0.00 O ATOM 34 CB VAL A 4 -3.251 -0.681 3.710 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.365 0.279 3.255 1.00 0.00 C ATOM 36 CG2 VAL A 4 -3.167 -1.844 2.746 1.00 0.00 C ATOM 0 H VAL A 4 -3.464 1.522 4.122 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.144 -0.339 4.132 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.423 -1.099 4.702 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.320 -0.246 3.256 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.416 1.127 3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.148 0.637 2.248 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.088 -2.426 2.796 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.031 -1.467 1.732 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.322 -2.478 3.014 1.00 0.00 H new ATOM 46 N LEU A 5 -2.278 1.633 1.971 1.00 0.00 N ATOM 47 CA LEU A 5 -2.358 2.242 0.713 1.00 0.00 C ATOM 48 C LEU A 5 -0.988 2.451 0.139 1.00 0.00 C ATOM 49 O LEU A 5 -0.841 2.948 -0.959 1.00 0.00 O ATOM 50 CB LEU A 5 -3.080 3.521 0.975 1.00 0.00 C ATOM 51 CG LEU A 5 -3.218 4.328 -0.305 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.410 5.282 -0.180 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.942 5.135 -0.563 1.00 0.00 C ATOM 0 H LEU A 5 -2.700 2.211 2.698 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.880 1.639 -0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.067 3.310 1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.541 4.103 1.722 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.379 3.645 -1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.510 5.862 -1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.321 4.707 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.249 5.958 0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.054 5.709 -1.483 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.767 5.816 0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.095 4.456 -0.660 1.00 0.00 H new ATOM 65 N SER A 6 0.033 2.081 0.873 1.00 0.00 N ATOM 66 CA SER A 6 1.386 2.286 0.330 1.00 0.00 C ATOM 67 C SER A 6 2.244 1.010 0.164 1.00 0.00 C ATOM 68 O SER A 6 3.383 1.083 -0.252 1.00 0.00 O ATOM 69 CB SER A 6 2.099 3.344 1.174 1.00 0.00 C ATOM 70 OG SER A 6 3.381 3.615 0.620 1.00 0.00 O ATOM 0 H SER A 6 -0.020 1.658 1.800 1.00 0.00 H new ATOM 0 HA SER A 6 1.257 2.630 -0.696 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.506 4.258 1.206 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.203 2.995 2.201 1.00 0.00 H new ATOM 0 HG SER A 6 3.679 2.845 0.093 1.00 0.00 H new ATOM 76 N LYS A 7 1.726 -0.138 0.462 1.00 0.00 N ATOM 77 CA LYS A 7 2.486 -1.401 0.313 1.00 0.00 C ATOM 78 C LYS A 7 1.841 -2.239 -0.812 1.00 0.00 C ATOM 79 O LYS A 7 2.501 -2.787 -1.674 1.00 0.00 O ATOM 80 CB LYS A 7 2.324 -2.117 1.641 1.00 0.00 C ATOM 81 CG LYS A 7 0.989 -1.656 2.220 1.00 0.00 C ATOM 82 CD LYS A 7 0.695 -2.404 3.520 1.00 0.00 C ATOM 83 CE LYS A 7 1.420 -1.719 4.678 1.00 0.00 C ATOM 84 NZ LYS A 7 1.200 -2.499 5.929 1.00 0.00 N ATOM 0 H LYS A 7 0.776 -0.258 0.814 1.00 0.00 H new ATOM 0 HA LYS A 7 3.534 -1.237 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.335 -3.198 1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.145 -1.874 2.316 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.016 -0.582 2.407 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.190 -1.834 1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.379 -2.420 3.708 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.020 -3.441 3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.486 -1.648 4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.051 -0.701 4.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.692 -2.035 6.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.182 -2.545 6.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.572 -3.462 5.807 1.00 0.00 H new ATOM 98 N ILE A 8 0.537 -2.341 -0.761 1.00 0.00 N ATOM 99 CA ILE A 8 -0.265 -3.129 -1.742 1.00 0.00 C ATOM 100 C ILE A 8 -0.274 -2.459 -3.149 1.00 0.00 C ATOM 101 O ILE A 8 -0.960 -2.854 -4.069 1.00 0.00 O ATOM 102 CB ILE A 8 -1.621 -3.453 -1.088 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.835 -3.131 -1.939 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.727 -2.761 0.233 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.123 -1.719 -1.622 1.00 0.00 C ATOM 0 H ILE A 8 -0.028 -1.887 -0.044 1.00 0.00 H new ATOM 0 HA ILE A 8 0.185 -4.094 -1.973 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.633 -4.536 -0.963 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.627 -3.268 -3.000 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.678 -3.776 -1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.689 -2.995 0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.923 -3.099 0.887 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.647 -1.684 0.087 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.991 -1.388 -2.192 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.329 -1.620 -0.556 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.262 -1.104 -1.884 1.00 0.00 H new ATOM 117 N PHE A 9 0.541 -1.446 -3.283 1.00 0.00 N ATOM 118 CA PHE A 9 0.710 -0.646 -4.562 1.00 0.00 C ATOM 119 C PHE A 9 1.998 -1.082 -5.242 1.00 0.00 C ATOM 120 O PHE A 9 2.378 -0.580 -6.282 1.00 0.00 O ATOM 121 CB PHE A 9 0.772 0.846 -4.161 1.00 0.00 C ATOM 122 CG PHE A 9 -0.092 0.868 -2.961 1.00 0.00 C ATOM 123 CD1 PHE A 9 0.394 0.274 -1.804 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.434 1.225 -3.050 1.00 0.00 C ATOM 125 CE1 PHE A 9 -0.430 0.065 -0.780 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.267 0.958 -2.025 1.00 0.00 C ATOM 127 CZ PHE A 9 -1.753 0.371 -0.881 1.00 0.00 C ATOM 0 H PHE A 9 1.134 -1.114 -2.522 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.114 -0.807 -5.257 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.789 1.169 -3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.395 1.498 -4.949 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.432 -0.016 -1.736 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.807 1.714 -3.938 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.046 -0.351 0.140 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.318 1.198 -2.095 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.413 0.152 -0.055 1.00 0.00 H new ATOM 137 N GLY A 10 2.670 -2.025 -4.649 1.00 0.00 N ATOM 138 CA GLY A 10 3.943 -2.525 -5.238 1.00 0.00 C ATOM 139 C GLY A 10 5.114 -1.713 -4.683 1.00 0.00 C ATOM 140 O GLY A 10 6.258 -1.945 -5.022 1.00 0.00 O ATOM 0 H GLY A 10 2.392 -2.474 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.075 -3.581 -5.003 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.911 -2.442 -6.324 1.00 0.00 H new ATOM 144 N ASN A 11 4.839 -0.761 -3.834 1.00 0.00 N ATOM 145 CA ASN A 11 5.939 0.064 -3.263 1.00 0.00 C ATOM 146 C ASN A 11 6.309 -0.462 -1.875 1.00 0.00 C ATOM 147 O ASN A 11 6.534 0.297 -0.955 1.00 0.00 O ATOM 148 CB ASN A 11 5.480 1.519 -3.148 1.00 0.00 C ATOM 149 CG ASN A 11 5.426 2.151 -4.539 1.00 0.00 C ATOM 150 OD1 ASN A 11 6.325 1.971 -5.337 1.00 0.00 O ATOM 151 ND2 ASN A 11 4.401 2.890 -4.865 1.00 0.00 N ATOM 0 H ASN A 11 3.902 -0.520 -3.512 1.00 0.00 H new ATOM 0 HA ASN A 11 6.809 0.006 -3.917 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.497 1.565 -2.678 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.165 2.078 -2.510 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.354 3.317 -5.790 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.647 3.041 -4.195 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.467 3.113 1.374 1.00 0.00 C HETATM 160 O1 MYR A 1 -7.358 3.937 1.292 1.00 0.00 O HETATM 161 C2 MYR A 1 -6.621 1.679 0.928 1.00 0.00 C HETATM 162 C3 MYR A 1 -5.722 1.457 -0.276 1.00 0.00 C HETATM 163 C4 MYR A 1 -4.980 0.125 -0.152 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.994 -1.038 0.054 1.00 0.00 C HETATM 165 C6 MYR A 1 -6.366 -1.732 -1.269 1.00 0.00 C HETATM 166 C7 MYR A 1 -6.910 -0.710 -2.270 1.00 0.00 C HETATM 167 C8 MYR A 1 -7.584 -1.433 -3.446 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.975 -0.420 -4.540 1.00 0.00 C HETATM 169 C10 MYR A 1 -6.735 0.137 -5.266 1.00 0.00 C HETATM 170 C11 MYR A 1 -5.928 -1.001 -5.900 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.676 -1.278 -5.061 1.00 0.00 C HETATM 172 C13 MYR A 1 -3.979 -2.535 -5.589 1.00 0.00 C HETATM 173 C14 MYR A 1 -4.885 -3.754 -5.383 1.00 0.00 C HETATM 0 H143 MYR A 1 -5.094 -3.877 -4.320 1.00 0.00 H new HETATM 0 H142 MYR A 1 -5.821 -3.607 -5.922 1.00 0.00 H new HETATM 0 H141 MYR A 1 -4.385 -4.646 -5.760 1.00 0.00 H new HETATM 0 H132 MYR A 1 -3.748 -2.417 -6.648 1.00 0.00 H new HETATM 0 H131 MYR A 1 -3.032 -2.682 -5.070 1.00 0.00 H new HETATM 0 H122 MYR A 1 -3.998 -0.426 -5.107 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.948 -1.412 -4.014 1.00 0.00 H new HETATM 0 H112 MYR A 1 -6.540 -1.901 -5.965 1.00 0.00 H new HETATM 0 H111 MYR A 1 -5.643 -0.734 -6.918 1.00 0.00 H new HETATM 0 H102 MYR A 1 -7.044 0.844 -6.036 1.00 0.00 H new HETATM 0 H101 MYR A 1 -6.110 0.686 -4.562 1.00 0.00 H new HETATM 0 H92 MYR A 1 -8.635 -0.900 -5.262 1.00 0.00 H new HETATM 0 H91 MYR A 1 -8.535 0.401 -4.093 1.00 0.00 H new HETATM 0 H82 MYR A 1 -6.907 -2.181 -3.858 1.00 0.00 H new HETATM 0 H81 MYR A 1 -8.470 -1.963 -3.097 1.00 0.00 H new HETATM 0 H72 MYR A 1 -7.627 -0.053 -1.778 1.00 0.00 H new HETATM 0 H71 MYR A 1 -6.099 -0.080 -2.636 1.00 0.00 H new HETATM 0 H62 MYR A 1 -5.490 -2.229 -1.686 1.00 0.00 H new HETATM 0 H61 MYR A 1 -7.113 -2.504 -1.085 1.00 0.00 H new HETATM 0 H52 MYR A 1 -5.568 -1.771 0.739 1.00 0.00 H new HETATM 0 H51 MYR A 1 -6.897 -0.650 0.524 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.387 -0.054 -1.049 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.285 0.164 0.687 1.00 0.00 H new HETATM 0 H32 MYR A 1 -6.318 1.464 -1.189 1.00 0.00 H new HETATM 0 H31 MYR A 1 -5.005 2.274 -0.357 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.350 0.999 1.735 1.00 0.00 H new HETATM 0 H21 MYR A 1 -7.659 1.470 0.671 1.00 0.00 H new