USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 ILE N :NH3+ 177:sc= -0.399 (180deg=-0.471) USER MOD Single : A 4 ASN : amide:sc= -0.64 K(o=-0.64,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -110:sc= -5.29! (180deg=-8.36!) USER MOD Single : A 8 SER OG : rot -55:sc= 0.982 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.886 6.693 -2.055 1.00 0.00 N ATOM 2 CA ILE A 1 3.289 5.577 -2.841 1.00 0.00 C ATOM 3 C ILE A 1 2.382 4.745 -1.931 1.00 0.00 C ATOM 4 O ILE A 1 1.621 3.909 -2.386 1.00 0.00 O ATOM 5 CB ILE A 1 4.413 4.707 -3.413 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.818 3.689 -4.395 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.125 3.977 -2.270 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.934 2.908 -5.098 1.00 0.00 C ATOM 0 H1 ILE A 1 4.542 7.230 -2.657 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.131 7.323 -1.718 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.403 6.306 -1.240 1.00 0.00 H new ATOM 0 HA ILE A 1 2.694 5.975 -3.663 1.00 0.00 H new ATOM 0 HB ILE A 1 5.133 5.334 -3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.164 3.000 -3.862 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.204 4.203 -5.134 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.925 3.358 -2.676 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.546 4.707 -1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.411 3.346 -1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.495 2.190 -5.791 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.572 3.600 -5.648 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.530 2.377 -4.356 1.00 0.00 H new ATOM 22 N ARG A 2 2.441 4.977 -0.644 1.00 0.00 N ATOM 23 CA ARG A 2 1.568 4.213 0.291 1.00 0.00 C ATOM 24 C ARG A 2 0.141 4.224 -0.256 1.00 0.00 C ATOM 25 O ARG A 2 -0.621 3.296 -0.073 1.00 0.00 O ATOM 26 CB ARG A 2 1.601 4.874 1.672 1.00 0.00 C ATOM 27 CG ARG A 2 1.049 3.904 2.718 1.00 0.00 C ATOM 28 CD ARG A 2 1.137 4.545 4.104 1.00 0.00 C ATOM 29 NE ARG A 2 0.872 3.513 5.146 1.00 0.00 N ATOM 30 CZ ARG A 2 1.202 3.743 6.388 1.00 0.00 C ATOM 31 NH1 ARG A 2 1.790 4.863 6.709 1.00 0.00 N ATOM 32 NH2 ARG A 2 0.945 2.854 7.308 1.00 0.00 N ATOM 0 H ARG A 2 3.055 5.662 -0.203 1.00 0.00 H new ATOM 0 HA ARG A 2 1.920 3.185 0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.622 5.157 1.927 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.010 5.790 1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.014 3.653 2.487 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.614 2.972 2.700 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.125 4.982 4.252 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.414 5.356 4.188 1.00 0.00 H new ATOM 0 HE ARG A 2 0.434 2.629 4.889 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.991 5.558 5.990 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.048 5.044 7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.486 1.978 7.057 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.203 3.035 8.278 1.00 0.00 H new ATOM 46 N GLU A 3 -0.217 5.276 -0.939 1.00 0.00 N ATOM 47 CA GLU A 3 -1.583 5.370 -1.520 1.00 0.00 C ATOM 48 C GLU A 3 -1.895 4.085 -2.294 1.00 0.00 C ATOM 49 O GLU A 3 -2.936 3.474 -2.127 1.00 0.00 O ATOM 50 CB GLU A 3 -1.642 6.601 -2.446 1.00 0.00 C ATOM 51 CG GLU A 3 -1.010 6.309 -3.816 1.00 0.00 C ATOM 52 CD GLU A 3 -0.874 7.617 -4.596 1.00 0.00 C ATOM 53 OE1 GLU A 3 -1.867 8.314 -4.724 1.00 0.00 O ATOM 54 OE2 GLU A 3 0.222 7.903 -5.051 1.00 0.00 O ATOM 0 H GLU A 3 0.384 6.080 -1.120 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.328 5.484 -0.732 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.680 6.906 -2.581 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.123 7.436 -1.976 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.032 5.845 -3.687 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.627 5.603 -4.372 1.00 0.00 H new ATOM 61 N ASN A 4 -0.988 3.667 -3.135 1.00 0.00 N ATOM 62 CA ASN A 4 -1.204 2.423 -3.924 1.00 0.00 C ATOM 63 C ASN A 4 -1.175 1.221 -2.981 1.00 0.00 C ATOM 64 O ASN A 4 -2.034 0.364 -3.023 1.00 0.00 O ATOM 65 CB ASN A 4 -0.090 2.280 -4.965 1.00 0.00 C ATOM 66 CG ASN A 4 -0.343 3.245 -6.124 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.946 2.878 -7.112 1.00 0.00 O ATOM 68 ND2 ASN A 4 0.095 4.472 -6.048 1.00 0.00 N ATOM 0 H ASN A 4 -0.101 4.138 -3.310 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.168 2.471 -4.430 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.877 2.490 -4.508 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.053 1.255 -5.334 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.069 5.121 -6.818 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.602 4.782 -5.219 1.00 0.00 H new ATOM 75 N LEU A 5 -0.190 1.154 -2.128 1.00 0.00 N ATOM 76 CA LEU A 5 -0.102 0.006 -1.181 1.00 0.00 C ATOM 77 C LEU A 5 -1.412 -0.112 -0.396 1.00 0.00 C ATOM 78 O LEU A 5 -1.915 -1.197 -0.178 1.00 0.00 O ATOM 79 CB LEU A 5 1.059 0.224 -0.205 1.00 0.00 C ATOM 80 CG LEU A 5 2.342 0.568 -0.974 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.525 0.576 -0.003 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.589 -0.474 -2.074 1.00 0.00 C ATOM 0 H LEU A 5 0.557 1.844 -2.046 1.00 0.00 H new ATOM 0 HA LEU A 5 0.070 -0.911 -1.745 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.815 1.029 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.215 -0.674 0.393 1.00 0.00 H new ATOM 0 HG LEU A 5 2.235 1.551 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.439 0.820 -0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.353 1.322 0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.626 -0.408 0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.501 -0.223 -2.615 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.695 -1.461 -1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.747 -0.479 -2.766 1.00 0.00 H new ATOM 94 N LYS A 6 -1.967 0.987 0.032 1.00 0.00 N ATOM 95 CA LYS A 6 -3.242 0.918 0.802 1.00 0.00 C ATOM 96 C LYS A 6 -4.339 0.335 -0.098 1.00 0.00 C ATOM 97 O LYS A 6 -5.196 -0.404 0.348 1.00 0.00 O ATOM 98 CB LYS A 6 -3.646 2.331 1.258 1.00 0.00 C ATOM 99 CG LYS A 6 -2.937 2.689 2.572 1.00 0.00 C ATOM 100 CD LYS A 6 -2.971 4.215 2.784 1.00 0.00 C ATOM 101 CE LYS A 6 -2.826 4.545 4.273 1.00 0.00 C ATOM 102 NZ LYS A 6 -1.643 3.833 4.834 1.00 0.00 N ATOM 0 H LYS A 6 -1.596 1.926 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.109 0.283 1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.387 3.057 0.487 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.726 2.382 1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.424 2.186 3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.905 2.339 2.546 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.166 4.686 2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.908 4.622 2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.712 5.621 4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.728 4.250 4.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.963 3.081 5.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.091 3.414 4.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.049 4.507 5.358 1.00 0.00 H new ATOM 116 N ASP A 7 -4.322 0.667 -1.361 1.00 0.00 N ATOM 117 CA ASP A 7 -5.364 0.136 -2.286 1.00 0.00 C ATOM 118 C ASP A 7 -5.185 -1.371 -2.447 1.00 0.00 C ATOM 119 O ASP A 7 -6.118 -2.133 -2.295 1.00 0.00 O ATOM 120 CB ASP A 7 -5.237 0.815 -3.651 1.00 0.00 C ATOM 121 CG ASP A 7 -5.771 2.246 -3.562 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.131 3.055 -2.912 1.00 0.00 O ATOM 123 OD2 ASP A 7 -6.812 2.505 -4.143 1.00 0.00 O ATOM 0 H ASP A 7 -3.632 1.283 -1.792 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.351 0.342 -1.872 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.194 0.824 -3.969 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.794 0.254 -4.401 1.00 0.00 H new ATOM 128 N SER A 8 -3.999 -1.813 -2.757 1.00 0.00 N ATOM 129 CA SER A 8 -3.783 -3.275 -2.924 1.00 0.00 C ATOM 130 C SER A 8 -4.266 -4.007 -1.673 1.00 0.00 C ATOM 131 O SER A 8 -4.812 -5.089 -1.750 1.00 0.00 O ATOM 132 CB SER A 8 -2.298 -3.556 -3.138 1.00 0.00 C ATOM 133 OG SER A 8 -1.632 -3.545 -1.882 1.00 0.00 O ATOM 0 H SER A 8 -3.175 -1.229 -2.901 1.00 0.00 H new ATOM 0 HA SER A 8 -4.343 -3.625 -3.791 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.165 -4.522 -3.624 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.865 -2.805 -3.799 1.00 0.00 H new ATOM 0 HG SER A 8 -1.802 -2.693 -1.429 1.00 0.00 H new ATOM 139 N GLY A 9 -4.086 -3.424 -0.518 1.00 0.00 N ATOM 140 CA GLY A 9 -4.557 -4.098 0.726 1.00 0.00 C ATOM 141 C GLY A 9 -3.561 -5.174 1.158 1.00 0.00 C ATOM 142 O GLY A 9 -3.749 -5.834 2.160 1.00 0.00 O ATOM 0 H GLY A 9 -3.637 -2.518 -0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.677 -3.363 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.536 -4.546 0.556 1.00 0.00 H new ATOM 146 N LEU A 10 -2.487 -5.344 0.435 1.00 0.00 N ATOM 147 CA LEU A 10 -1.477 -6.362 0.846 1.00 0.00 C ATOM 148 C LEU A 10 -0.547 -5.711 1.872 1.00 0.00 C ATOM 149 O LEU A 10 0.490 -6.240 2.220 1.00 0.00 O ATOM 150 CB LEU A 10 -0.667 -6.822 -0.370 1.00 0.00 C ATOM 151 CG LEU A 10 -1.609 -7.103 -1.545 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.794 -7.566 -2.756 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.610 -8.197 -1.154 1.00 0.00 C ATOM 0 H LEU A 10 -2.266 -4.827 -0.416 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.972 -7.233 1.276 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.057 -6.056 -0.647 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.101 -7.720 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.150 -6.191 -1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.465 -7.766 -3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.086 -6.787 -3.038 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.250 -8.476 -2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.279 -8.395 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.071 -9.109 -0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.193 -7.866 -0.295 1.00 0.00 H new ATOM 165 N PHE A 11 -0.918 -4.549 2.348 1.00 0.00 N ATOM 166 CA PHE A 11 -0.077 -3.821 3.343 1.00 0.00 C ATOM 167 C PHE A 11 -0.988 -3.106 4.344 1.00 0.00 C ATOM 168 O PHE A 11 -2.083 -3.593 4.573 1.00 0.00 O ATOM 169 CB PHE A 11 0.773 -2.787 2.603 1.00 0.00 C ATOM 170 CG PHE A 11 1.876 -3.480 1.843 1.00 0.00 C ATOM 171 CD1 PHE A 11 3.071 -3.820 2.487 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.703 -3.780 0.488 1.00 0.00 C ATOM 173 CE1 PHE A 11 4.092 -4.461 1.775 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.721 -4.420 -0.225 1.00 0.00 C ATOM 175 CZ PHE A 11 3.917 -4.761 0.419 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.577 -2.081 4.863 1.00 0.00 O ATOM 0 H PHE A 11 -1.779 -4.069 2.085 1.00 0.00 H new ATOM 0 HA PHE A 11 0.568 -4.522 3.874 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.149 -2.215 1.916 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.198 -2.078 3.313 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.206 -3.588 3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.781 -3.517 -0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.014 -4.724 2.272 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.585 -4.651 -1.271 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.704 -5.255 -0.131 1.00 0.00 H new TER 186 PHE A 11