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 -31:sc= 1.05 USER MOD Single : A 7 LYS NZ :NH3+ -128:sc= -1.49 (180deg=-3.6!) USER MOD Single : A 11 ASN : amide:sc= -4.76! C(o=-4.8!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.739 3.076 2.477 1.00 0.00 N ATOM 2 CA GLY A 2 -5.681 4.004 3.600 1.00 0.00 C ATOM 3 C GLY A 2 -4.202 4.203 3.983 1.00 0.00 C ATOM 4 O GLY A 2 -3.545 5.114 3.521 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.135 4.957 3.330 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.244 3.612 4.447 1.00 0.00 H new ATOM 8 N LYS A 3 -3.678 3.338 4.811 1.00 0.00 N ATOM 9 CA LYS A 3 -2.240 3.429 5.231 1.00 0.00 C ATOM 10 C LYS A 3 -1.488 2.246 4.639 1.00 0.00 C ATOM 11 O LYS A 3 -0.280 2.234 4.515 1.00 0.00 O ATOM 12 CB LYS A 3 -2.187 3.334 6.744 1.00 0.00 C ATOM 13 CG LYS A 3 -2.495 4.700 7.362 1.00 0.00 C ATOM 14 CD LYS A 3 -2.375 4.614 8.886 1.00 0.00 C ATOM 15 CE LYS A 3 -0.915 4.799 9.305 1.00 0.00 C ATOM 16 NZ LYS A 3 -0.789 6.042 10.117 1.00 0.00 N ATOM 0 H LYS A 3 -4.191 2.558 5.223 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.795 4.364 4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.907 2.595 7.096 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.201 2.995 7.062 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.805 5.449 6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.500 5.018 7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.996 5.379 9.352 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.743 3.649 9.235 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.579 3.938 9.883 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.277 4.861 8.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.202 6.171 10.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.095 6.859 9.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.387 5.965 10.964 1.00 0.00 H new ATOM 30 N VAL A 4 -2.235 1.283 4.235 1.00 0.00 N ATOM 31 CA VAL A 4 -1.724 0.077 3.590 1.00 0.00 C ATOM 32 C VAL A 4 -1.571 0.488 2.162 1.00 0.00 C ATOM 33 O VAL A 4 -0.949 -0.107 1.327 1.00 0.00 O ATOM 34 CB VAL A 4 -2.896 -0.857 3.682 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.111 0.031 3.389 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.817 -1.963 2.636 1.00 0.00 C ATOM 0 H VAL A 4 -3.250 1.290 4.336 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.806 -0.351 3.994 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.937 -1.349 4.654 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.020 -0.569 3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.166 0.829 4.130 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.013 0.466 2.394 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.682 -2.619 2.734 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.807 -1.521 1.640 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.905 -2.541 2.786 1.00 0.00 H new ATOM 46 N LEU A 5 -2.286 1.521 1.961 1.00 0.00 N ATOM 47 CA LEU A 5 -2.511 2.176 0.752 1.00 0.00 C ATOM 48 C LEU A 5 -1.231 2.420 0.039 1.00 0.00 C ATOM 49 O LEU A 5 -1.211 2.900 -1.078 1.00 0.00 O ATOM 50 CB LEU A 5 -3.162 3.439 1.164 1.00 0.00 C ATOM 51 CG LEU A 5 -3.301 4.385 -0.025 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.456 5.355 0.231 1.00 0.00 C ATOM 53 CD2 LEU A 5 -2.003 5.178 -0.214 1.00 0.00 C ATOM 0 H LEU A 5 -2.780 1.973 2.730 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.122 1.602 0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.145 3.227 1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.576 3.917 1.949 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.501 3.804 -0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.557 6.032 -0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.381 4.793 0.359 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.253 5.932 1.133 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.109 5.852 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.797 5.759 0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.179 4.489 -0.397 1.00 0.00 H new ATOM 65 N SER A 6 -0.151 2.096 0.670 1.00 0.00 N ATOM 66 CA SER A 6 1.127 2.309 -0.001 1.00 0.00 C ATOM 67 C SER A 6 1.982 1.032 -0.147 1.00 0.00 C ATOM 68 O SER A 6 3.111 1.097 -0.592 1.00 0.00 O ATOM 69 CB SER A 6 1.886 3.423 0.721 1.00 0.00 C ATOM 70 OG SER A 6 3.130 3.652 0.069 1.00 0.00 O ATOM 0 H SER A 6 -0.105 1.699 1.608 1.00 0.00 H new ATOM 0 HA SER A 6 0.913 2.609 -1.027 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.293 4.337 0.726 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.055 3.147 1.762 1.00 0.00 H new ATOM 0 HG SER A 6 3.456 2.813 -0.318 1.00 0.00 H new ATOM 76 N LYS A 7 1.481 -0.119 0.213 1.00 0.00 N ATOM 77 CA LYS A 7 2.284 -1.360 0.083 1.00 0.00 C ATOM 78 C LYS A 7 1.617 -2.229 -0.960 1.00 0.00 C ATOM 79 O LYS A 7 2.252 -2.921 -1.727 1.00 0.00 O ATOM 80 CB LYS A 7 2.229 -2.055 1.409 1.00 0.00 C ATOM 81 CG LYS A 7 0.869 -1.721 1.975 1.00 0.00 C ATOM 82 CD LYS A 7 0.621 -2.575 3.214 1.00 0.00 C ATOM 83 CE LYS A 7 1.681 -2.256 4.268 1.00 0.00 C ATOM 84 NZ LYS A 7 2.882 -3.108 4.039 1.00 0.00 N ATOM 0 H LYS A 7 0.544 -0.249 0.593 1.00 0.00 H new ATOM 0 HA LYS A 7 3.316 -1.155 -0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.354 -3.132 1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.025 -1.710 2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.818 -0.663 2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.096 -1.906 1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.375 -2.378 3.612 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.657 -3.633 2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.955 -1.202 4.217 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.281 -2.433 5.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.137 -3.594 4.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.672 -3.814 3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.676 -2.512 3.730 1.00 0.00 H new ATOM 98 N ILE A 8 0.317 -2.174 -0.985 1.00 0.00 N ATOM 99 CA ILE A 8 -0.432 -2.952 -1.970 1.00 0.00 C ATOM 100 C ILE A 8 -0.116 -2.359 -3.312 1.00 0.00 C ATOM 101 O ILE A 8 -0.435 -2.850 -4.377 1.00 0.00 O ATOM 102 CB ILE A 8 -1.861 -2.938 -1.626 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.612 -1.930 -2.456 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.967 -2.664 -0.142 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.623 -1.326 -1.564 1.00 0.00 C ATOM 0 H ILE A 8 -0.253 -1.613 -0.352 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.152 -4.005 -1.985 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.323 -3.900 -1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.937 -1.170 -2.849 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.086 -2.408 -3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.017 -2.646 0.151 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.449 -3.448 0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.511 -1.700 0.083 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.199 -0.584 -2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.292 -2.103 -1.194 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.125 -0.845 -0.722 1.00 0.00 H new ATOM 117 N PHE A 9 0.576 -1.290 -3.186 1.00 0.00 N ATOM 118 CA PHE A 9 1.084 -0.498 -4.299 1.00 0.00 C ATOM 119 C PHE A 9 2.452 -1.054 -4.517 1.00 0.00 C ATOM 120 O PHE A 9 3.168 -0.735 -5.443 1.00 0.00 O ATOM 121 CB PHE A 9 1.106 0.924 -3.765 1.00 0.00 C ATOM 122 CG PHE A 9 -0.216 1.072 -3.062 1.00 0.00 C ATOM 123 CD1 PHE A 9 -0.479 0.472 -1.814 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.250 1.717 -3.720 1.00 0.00 C ATOM 125 CE1 PHE A 9 -1.705 0.565 -1.310 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.497 1.768 -3.193 1.00 0.00 C ATOM 127 CZ PHE A 9 -2.714 1.199 -1.989 1.00 0.00 C ATOM 0 H PHE A 9 0.828 -0.906 -2.275 1.00 0.00 H new ATOM 0 HA PHE A 9 0.523 -0.517 -5.233 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.941 1.080 -3.082 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.213 1.651 -4.570 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.299 -0.052 -1.279 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.058 2.189 -4.672 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.912 0.131 -0.343 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.301 2.254 -3.726 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.701 1.244 -1.552 1.00 0.00 H new ATOM 137 N GLY A 10 2.765 -1.935 -3.614 1.00 0.00 N ATOM 138 CA GLY A 10 4.083 -2.647 -3.624 1.00 0.00 C ATOM 139 C GLY A 10 5.094 -1.901 -4.498 1.00 0.00 C ATOM 140 O GLY A 10 5.858 -2.506 -5.224 1.00 0.00 O ATOM 0 H GLY A 10 2.150 -2.203 -2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.465 -2.729 -2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.951 -3.662 -3.998 1.00 0.00 H new ATOM 144 N ASN A 11 5.108 -0.596 -4.433 1.00 0.00 N ATOM 145 CA ASN A 11 6.067 0.189 -5.262 1.00 0.00 C ATOM 146 C ASN A 11 5.840 1.681 -5.014 1.00 0.00 C ATOM 147 O ASN A 11 6.280 2.522 -5.772 1.00 0.00 O ATOM 148 CB ASN A 11 5.843 -0.120 -6.749 1.00 0.00 C ATOM 149 CG ASN A 11 4.774 0.815 -7.321 1.00 0.00 C ATOM 150 OD1 ASN A 11 4.847 1.211 -8.468 1.00 0.00 O ATOM 151 ND2 ASN A 11 3.776 1.185 -6.566 1.00 0.00 N ATOM 0 H ASN A 11 4.494 -0.039 -3.839 1.00 0.00 H new ATOM 0 HA ASN A 11 7.087 -0.081 -4.989 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.776 0.001 -7.299 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.533 -1.158 -6.871 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.058 1.806 -6.938 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.714 0.853 -5.604 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.448 3.352 1.418 1.00 0.00 C HETATM 160 O1 MYR A 1 -7.086 4.379 1.296 1.00 0.00 O HETATM 161 C2 MYR A 1 -6.183 2.393 0.270 1.00 0.00 C HETATM 162 C3 MYR A 1 -6.107 0.985 0.855 1.00 0.00 C HETATM 163 C4 MYR A 1 -5.362 0.050 -0.095 1.00 0.00 C HETATM 164 C5 MYR A 1 -6.422 -0.940 -0.690 1.00 0.00 C HETATM 165 C6 MYR A 1 -7.568 -0.191 -1.403 1.00 0.00 C HETATM 166 C7 MYR A 1 -7.082 0.383 -2.738 1.00 0.00 C HETATM 167 C8 MYR A 1 -7.041 -0.728 -3.787 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.044 -0.111 -5.188 1.00 0.00 C HETATM 169 C10 MYR A 1 -5.684 0.539 -5.474 1.00 0.00 C HETATM 170 C11 MYR A 1 -4.985 -0.188 -6.631 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.233 -1.411 -6.091 1.00 0.00 C HETATM 172 C13 MYR A 1 -4.580 -2.655 -6.922 1.00 0.00 C HETATM 173 C14 MYR A 1 -5.835 -3.337 -6.361 1.00 0.00 C HETATM 0 H143 MYR A 1 -5.655 -3.638 -5.329 1.00 0.00 H new HETATM 0 H142 MYR A 1 -6.673 -2.641 -6.395 1.00 0.00 H new HETATM 0 H141 MYR A 1 -6.069 -4.217 -6.960 1.00 0.00 H new HETATM 0 H132 MYR A 1 -4.746 -2.372 -7.961 1.00 0.00 H new HETATM 0 H131 MYR A 1 -3.743 -3.353 -6.911 1.00 0.00 H new HETATM 0 H122 MYR A 1 -3.159 -1.230 -6.124 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.496 -1.577 -5.046 1.00 0.00 H new HETATM 0 H112 MYR A 1 -5.719 -0.499 -7.375 1.00 0.00 H new HETATM 0 H111 MYR A 1 -4.290 0.487 -7.131 1.00 0.00 H new HETATM 0 H102 MYR A 1 -5.820 1.591 -5.725 1.00 0.00 H new HETATM 0 H101 MYR A 1 -5.060 0.503 -4.581 1.00 0.00 H new HETATM 0 H92 MYR A 1 -7.254 -0.879 -5.933 1.00 0.00 H new HETATM 0 H91 MYR A 1 -7.836 0.633 -5.266 1.00 0.00 H new HETATM 0 H82 MYR A 1 -6.149 -1.339 -3.650 1.00 0.00 H new HETATM 0 H81 MYR A 1 -7.901 -1.387 -3.667 1.00 0.00 H new HETATM 0 H72 MYR A 1 -7.747 1.182 -3.066 1.00 0.00 H new HETATM 0 H71 MYR A 1 -6.091 0.821 -2.618 1.00 0.00 H new HETATM 0 H62 MYR A 1 -8.403 -0.870 -1.574 1.00 0.00 H new HETATM 0 H61 MYR A 1 -7.936 0.614 -0.767 1.00 0.00 H new HETATM 0 H52 MYR A 1 -5.935 -1.614 -1.394 1.00 0.00 H new HETATM 0 H51 MYR A 1 -6.833 -1.557 0.110 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.874 0.616 -0.889 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.580 -0.495 0.434 1.00 0.00 H new HETATM 0 H32 MYR A 1 -5.600 1.013 1.819 1.00 0.00 H new HETATM 0 H31 MYR A 1 -7.113 0.605 1.034 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.977 2.457 -0.474 1.00 0.00 H new HETATM 0 H21 MYR A 1 -5.252 2.649 -0.236 1.00 0.00 H new