USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -9.718 4.088 -1.050 1.00 0.00 N ATOM 75 CA LYS A 6 -8.268 3.815 -1.201 1.00 0.00 C ATOM 76 C LYS A 6 -7.730 3.329 0.141 1.00 0.00 C ATOM 77 O LYS A 6 -6.795 3.882 0.688 1.00 0.00 O ATOM 78 CB LYS A 6 -7.543 5.097 -1.617 1.00 0.00 C ATOM 79 CG LYS A 6 -7.017 4.948 -3.047 1.00 0.00 C ATOM 80 CD LYS A 6 -5.513 4.672 -3.011 1.00 0.00 C ATOM 81 CE LYS A 6 -4.828 5.424 -4.154 1.00 0.00 C ATOM 82 NZ LYS A 6 -3.429 5.642 -3.689 1.00 0.00 N ATOM 0 HA LYS A 6 -8.105 3.057 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.222 5.947 -1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.718 5.298 -0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.535 4.134 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.217 5.856 -3.616 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.098 4.987 -2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.327 3.602 -3.102 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.851 4.845 -5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.328 6.371 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.896 6.153 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.438 6.202 -2.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.976 4.723 -3.509 1.00 0.00 H new ATOM 96 N GLU A 7 -8.319 2.296 0.677 1.00 0.00 N ATOM 97 CA GLU A 7 -7.859 1.756 1.989 1.00 0.00 C ATOM 98 C GLU A 7 -6.546 1.000 1.792 1.00 0.00 C ATOM 99 O GLU A 7 -6.394 -0.129 2.215 1.00 0.00 O ATOM 100 CB GLU A 7 -8.920 0.802 2.544 1.00 0.00 C ATOM 101 CG GLU A 7 -8.540 0.379 3.964 1.00 0.00 C ATOM 102 CD GLU A 7 -9.620 -0.547 4.529 1.00 0.00 C ATOM 103 OE1 GLU A 7 -10.780 -0.324 4.228 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.267 -1.464 5.252 1.00 0.00 O ATOM 0 H GLU A 7 -9.106 1.798 0.260 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.705 2.576 2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.895 1.289 2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.005 -0.076 1.903 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.577 -0.131 3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.431 1.258 4.599 1.00 0.00 H new ATOM 111 N ASN A 8 -5.602 1.618 1.145 1.00 0.00 N ATOM 112 CA ASN A 8 -4.294 0.953 0.902 1.00 0.00 C ATOM 113 C ASN A 8 -3.361 1.194 2.088 1.00 0.00 C ATOM 114 O ASN A 8 -2.230 1.603 1.923 1.00 0.00 O ATOM 115 CB ASN A 8 -3.661 1.534 -0.364 1.00 0.00 C ATOM 116 CG ASN A 8 -3.640 0.469 -1.460 1.00 0.00 C ATOM 117 OD1 ASN A 8 -2.635 -0.180 -1.677 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.717 0.260 -2.168 1.00 0.00 N ATOM 0 H ASN A 8 -5.680 2.564 0.771 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.452 -0.119 0.780 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.226 2.404 -0.699 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.647 1.874 -0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.715 -0.447 -2.903 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.560 0.804 -1.986 1.00 0.00 H new ATOM 125 N ILE A 9 -3.824 0.941 3.283 1.00 0.00 N ATOM 126 CA ILE A 9 -2.954 1.148 4.479 1.00 0.00 C ATOM 127 C ILE A 9 -1.564 0.594 4.182 1.00 0.00 C ATOM 128 O ILE A 9 -1.351 -0.103 3.209 1.00 0.00 O ATOM 129 CB ILE A 9 -3.548 0.403 5.681 1.00 0.00 C ATOM 130 CG1 ILE A 9 -4.769 1.162 6.207 1.00 0.00 C ATOM 131 CG2 ILE A 9 -2.515 0.265 6.802 1.00 0.00 C ATOM 132 CD1 ILE A 9 -6.007 0.768 5.400 1.00 0.00 C ATOM 0 H ILE A 9 -4.764 0.601 3.483 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.891 2.212 4.707 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.844 -0.594 5.354 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.923 0.936 7.262 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.601 2.236 6.133 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.960 -0.267 7.643 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.653 -0.292 6.436 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.196 1.255 7.127 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.875 1.310 5.777 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.851 1.017 4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.179 -0.304 5.497 1.00 0.00 H new ATOM 144 N ILE A 10 -0.624 0.886 5.022 1.00 0.00 N ATOM 145 CA ILE A 10 0.753 0.368 4.805 1.00 0.00 C ATOM 146 C ILE A 10 0.677 -1.153 4.699 1.00 0.00 C ATOM 147 O ILE A 10 0.050 -1.806 5.510 1.00 0.00 O ATOM 148 CB ILE A 10 1.648 0.773 5.983 1.00 0.00 C ATOM 149 CG1 ILE A 10 2.079 2.231 5.808 1.00 0.00 C ATOM 150 CG2 ILE A 10 2.891 -0.121 6.027 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.074 3.151 6.502 1.00 0.00 C ATOM 0 H ILE A 10 -0.745 1.463 5.854 1.00 0.00 H new ATOM 0 HA ILE A 10 1.177 0.784 3.891 1.00 0.00 H new ATOM 0 HB ILE A 10 1.092 0.659 6.914 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.074 2.380 6.229 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.141 2.478 4.748 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.521 0.173 6.866 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.587 -1.161 6.148 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.450 -0.012 5.098 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.383 4.189 6.376 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.087 3.010 6.061 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.034 2.911 7.564 1.00 0.00 H new ATOM 163 N PHE A 11 1.293 -1.728 3.708 1.00 0.00 N ATOM 164 CA PHE A 11 1.224 -3.203 3.570 1.00 0.00 C ATOM 165 C PHE A 11 -0.246 -3.595 3.407 1.00 0.00 C ATOM 166 O PHE A 11 -0.671 -4.691 3.707 1.00 0.00 O ATOM 167 CB PHE A 11 1.859 -3.833 4.823 1.00 0.00 C ATOM 168 CG PHE A 11 1.292 -5.206 5.098 1.00 0.00 C ATOM 169 CD1 PHE A 11 1.604 -6.280 4.257 1.00 0.00 C ATOM 170 CD2 PHE A 11 0.447 -5.400 6.197 1.00 0.00 C ATOM 171 CE1 PHE A 11 1.072 -7.549 4.517 1.00 0.00 C ATOM 172 CE2 PHE A 11 -0.086 -6.666 6.456 1.00 0.00 C ATOM 173 CZ PHE A 11 0.226 -7.742 5.616 1.00 0.00 C ATOM 0 H PHE A 11 1.837 -1.244 2.994 1.00 0.00 H new ATOM 0 HA PHE A 11 1.771 -3.562 2.698 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.938 -3.904 4.689 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.686 -3.187 5.684 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.255 -6.130 3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.207 -4.571 6.846 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.314 -8.379 3.870 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.738 -6.814 7.304 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.186 -8.720 5.816 1.00 0.00 H new ATOM 183 N GLY A 12 -1.025 -2.688 2.901 1.00 0.00 N ATOM 184 CA GLY A 12 -2.466 -2.978 2.689 1.00 0.00 C ATOM 185 C GLY A 12 -2.617 -4.051 1.617 1.00 0.00 C ATOM 186 O GLY A 12 -2.686 -5.231 1.899 1.00 0.00 O ATOM 0 H GLY A 12 -0.725 -1.753 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.921 -3.314 3.621 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.990 -2.071 2.387 1.00 0.00 H new ATOM 190 N VAL A 13 -2.674 -3.641 0.389 1.00 0.00 N ATOM 191 CA VAL A 13 -2.828 -4.614 -0.723 1.00 0.00 C ATOM 192 C VAL A 13 -1.513 -4.709 -1.498 1.00 0.00 C ATOM 193 O VAL A 13 -1.466 -5.132 -2.636 1.00 0.00 O ATOM 194 CB VAL A 13 -3.986 -4.152 -1.629 1.00 0.00 C ATOM 195 CG1 VAL A 13 -3.467 -3.592 -2.957 1.00 0.00 C ATOM 196 CG2 VAL A 13 -4.903 -5.339 -1.903 1.00 0.00 C ATOM 0 H VAL A 13 -2.620 -2.664 0.102 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.064 -5.606 -0.338 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.531 -3.358 -1.118 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.309 -3.275 -3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.818 -2.738 -2.763 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.904 -4.364 -3.482 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.726 -5.023 -2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.339 -6.128 -2.400 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.301 -5.717 -0.961 1.00 0.00 H new ATOM 206 N SER A 14 -0.451 -4.320 -0.875 1.00 0.00 N ATOM 207 CA SER A 14 0.876 -4.376 -1.537 1.00 0.00 C ATOM 208 C SER A 14 1.233 -5.842 -1.807 1.00 0.00 C ATOM 209 O SER A 14 0.794 -6.423 -2.780 1.00 0.00 O ATOM 210 CB SER A 14 1.904 -3.735 -0.608 1.00 0.00 C ATOM 211 OG SER A 14 2.119 -2.387 -1.002 1.00 0.00 O ATOM 0 H SER A 14 -0.440 -3.959 0.079 1.00 0.00 H new ATOM 0 HA SER A 14 0.863 -3.838 -2.485 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.552 -3.773 0.423 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.841 -4.291 -0.646 1.00 0.00 H new ATOM 0 HG SER A 14 2.777 -1.973 -0.406 1.00 0.00 H new