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 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0869 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -9.439 5.371 1.745 1.00 0.00 N ATOM 75 CA LYS A 6 -8.596 5.689 2.933 1.00 0.00 C ATOM 76 C LYS A 6 -8.753 4.569 3.950 1.00 0.00 C ATOM 77 O LYS A 6 -8.568 4.746 5.138 1.00 0.00 O ATOM 78 CB LYS A 6 -9.034 7.015 3.555 1.00 0.00 C ATOM 79 CG LYS A 6 -9.020 8.109 2.491 1.00 0.00 C ATOM 80 CD LYS A 6 -10.330 8.890 2.557 1.00 0.00 C ATOM 81 CE LYS A 6 -10.042 10.383 2.386 1.00 0.00 C ATOM 82 NZ LYS A 6 -11.363 11.053 2.548 1.00 0.00 N ATOM 0 HA LYS A 6 -7.553 5.779 2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.034 6.917 3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.367 7.282 4.374 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.175 8.779 2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.894 7.669 1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.010 8.548 1.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.825 8.711 3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.327 10.735 3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.611 10.592 1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.246 12.081 2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.021 10.704 1.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.746 10.842 3.492 1.00 0.00 H new ATOM 96 N GLU A 7 -9.091 3.414 3.472 1.00 0.00 N ATOM 97 CA GLU A 7 -9.268 2.244 4.372 1.00 0.00 C ATOM 98 C GLU A 7 -8.695 1.000 3.692 1.00 0.00 C ATOM 99 O GLU A 7 -9.404 0.065 3.379 1.00 0.00 O ATOM 100 CB GLU A 7 -10.757 2.035 4.656 1.00 0.00 C ATOM 101 CG GLU A 7 -10.967 1.831 6.158 1.00 0.00 C ATOM 102 CD GLU A 7 -12.275 2.497 6.587 1.00 0.00 C ATOM 103 OE1 GLU A 7 -12.263 3.697 6.804 1.00 0.00 O ATOM 104 OE2 GLU A 7 -13.268 1.795 6.690 1.00 0.00 O ATOM 0 H GLU A 7 -9.255 3.224 2.483 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.747 2.421 5.313 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.328 2.897 4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.125 1.169 4.106 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.996 0.766 6.390 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.131 2.256 6.714 1.00 0.00 H new ATOM 111 N ASN A 8 -7.410 0.986 3.468 1.00 0.00 N ATOM 112 CA ASN A 8 -6.766 -0.188 2.818 1.00 0.00 C ATOM 113 C ASN A 8 -6.707 -1.338 3.818 1.00 0.00 C ATOM 114 O ASN A 8 -5.650 -1.852 4.125 1.00 0.00 O ATOM 115 CB ASN A 8 -5.347 0.184 2.380 1.00 0.00 C ATOM 116 CG ASN A 8 -5.267 0.181 0.852 1.00 0.00 C ATOM 117 OD1 ASN A 8 -5.789 1.066 0.203 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.629 -0.783 0.244 1.00 0.00 N ATOM 0 H ASN A 8 -6.774 1.745 3.710 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.344 -0.489 1.944 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.082 1.168 2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.630 -0.525 2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.569 -0.792 -0.774 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.190 -1.526 0.787 1.00 0.00 H new ATOM 125 N ILE A 9 -7.848 -1.721 4.325 1.00 0.00 N ATOM 126 CA ILE A 9 -7.938 -2.836 5.323 1.00 0.00 C ATOM 127 C ILE A 9 -6.755 -3.795 5.183 1.00 0.00 C ATOM 128 O ILE A 9 -5.699 -3.582 5.745 1.00 0.00 O ATOM 129 CB ILE A 9 -9.244 -3.602 5.095 1.00 0.00 C ATOM 130 CG1 ILE A 9 -10.417 -2.770 5.614 1.00 0.00 C ATOM 131 CG2 ILE A 9 -9.203 -4.941 5.839 1.00 0.00 C ATOM 132 CD1 ILE A 9 -10.920 -1.849 4.499 1.00 0.00 C ATOM 0 H ILE A 9 -8.745 -1.299 4.085 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.917 -2.411 6.327 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.367 -3.789 4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.221 -3.425 5.950 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -10.105 -2.180 6.476 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.136 -5.479 5.671 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.369 -5.537 5.469 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.075 -4.760 6.906 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.756 -1.255 4.867 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.115 -1.185 4.184 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.248 -2.450 3.651 1.00 0.00 H new ATOM 144 N ILE A 10 -6.925 -4.850 4.443 1.00 0.00 N ATOM 145 CA ILE A 10 -5.818 -5.821 4.272 1.00 0.00 C ATOM 146 C ILE A 10 -5.341 -6.289 5.650 1.00 0.00 C ATOM 147 O ILE A 10 -5.714 -5.735 6.665 1.00 0.00 O ATOM 148 CB ILE A 10 -4.683 -5.140 3.513 1.00 0.00 C ATOM 149 CG1 ILE A 10 -5.075 -5.034 2.039 1.00 0.00 C ATOM 150 CG2 ILE A 10 -3.397 -5.958 3.646 1.00 0.00 C ATOM 151 CD1 ILE A 10 -6.081 -3.895 1.861 1.00 0.00 C ATOM 0 H ILE A 10 -7.786 -5.081 3.948 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.155 -6.690 3.707 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.509 -4.147 3.927 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.191 -4.852 1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.509 -5.974 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.593 -5.463 3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.125 -6.040 4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.555 -6.955 3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.361 -3.818 0.811 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.969 -4.097 2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.630 -2.957 2.186 1.00 0.00 H new ATOM 163 N PHE A 11 -4.529 -7.307 5.693 1.00 0.00 N ATOM 164 CA PHE A 11 -4.037 -7.814 7.005 1.00 0.00 C ATOM 165 C PHE A 11 -2.887 -6.944 7.477 1.00 0.00 C ATOM 166 O PHE A 11 -1.807 -7.416 7.770 1.00 0.00 O ATOM 167 CB PHE A 11 -3.558 -9.273 6.894 1.00 0.00 C ATOM 168 CG PHE A 11 -3.533 -9.729 5.454 1.00 0.00 C ATOM 169 CD1 PHE A 11 -2.516 -9.289 4.597 1.00 0.00 C ATOM 170 CD2 PHE A 11 -4.531 -10.582 4.975 1.00 0.00 C ATOM 171 CE1 PHE A 11 -2.499 -9.707 3.261 1.00 0.00 C ATOM 172 CE2 PHE A 11 -4.515 -10.999 3.640 1.00 0.00 C ATOM 173 CZ PHE A 11 -3.499 -10.561 2.782 1.00 0.00 C ATOM 0 H PHE A 11 -4.184 -7.811 4.876 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.860 -7.776 7.719 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.561 -9.366 7.325 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.217 -9.920 7.472 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.746 -8.628 4.967 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.315 -10.920 5.636 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.714 -9.370 2.600 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.286 -11.659 3.271 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.487 -10.882 1.751 1.00 0.00 H new ATOM 183 N GLY A 12 -3.112 -5.669 7.545 1.00 0.00 N ATOM 184 CA GLY A 12 -2.034 -4.754 7.988 1.00 0.00 C ATOM 185 C GLY A 12 -1.060 -4.575 6.840 1.00 0.00 C ATOM 186 O GLY A 12 0.069 -5.022 6.878 1.00 0.00 O ATOM 0 H GLY A 12 -3.997 -5.219 7.313 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.451 -3.792 8.286 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.523 -5.163 8.859 1.00 0.00 H new ATOM 190 N VAL A 13 -1.506 -3.934 5.814 1.00 0.00 N ATOM 191 CA VAL A 13 -0.656 -3.705 4.608 1.00 0.00 C ATOM 192 C VAL A 13 0.509 -2.753 4.915 1.00 0.00 C ATOM 193 O VAL A 13 0.861 -1.914 4.108 1.00 0.00 O ATOM 194 CB VAL A 13 -1.519 -3.080 3.524 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.923 -1.679 3.976 1.00 0.00 C ATOM 196 CG2 VAL A 13 -0.722 -2.991 2.225 1.00 0.00 C ATOM 0 H VAL A 13 -2.447 -3.545 5.748 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.244 -4.662 4.287 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.407 -3.688 3.354 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.544 -1.214 3.210 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.485 -1.745 4.907 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.029 -1.076 4.134 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.341 -2.543 1.448 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.164 -2.376 2.383 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.418 -3.991 1.915 1.00 0.00 H new ATOM 206 N SER A 14 1.120 -2.882 6.054 1.00 0.00 N ATOM 207 CA SER A 14 2.269 -2.004 6.397 1.00 0.00 C ATOM 208 C SER A 14 3.558 -2.667 5.905 1.00 0.00 C ATOM 209 O SER A 14 4.589 -2.603 6.545 1.00 0.00 O ATOM 210 CB SER A 14 2.329 -1.830 7.915 1.00 0.00 C ATOM 211 OG SER A 14 1.455 -2.767 8.529 1.00 0.00 O ATOM 0 H SER A 14 0.871 -3.565 6.770 1.00 0.00 H new ATOM 0 HA SER A 14 2.153 -1.028 5.925 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.349 -1.980 8.270 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.042 -0.814 8.188 1.00 0.00 H new ATOM 0 HG SER A 14 1.492 -2.660 9.502 1.00 0.00 H new