USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 GLY N :NH3+ -125:sc= 0.112 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 9 GLN : amide:sc= -0.164 X(o=-0.16,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -96:sc= 0.294 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.014 10.950 -5.028 1.00 0.00 N ATOM 2 CA GLY A 1 -0.906 12.108 -4.116 1.00 0.00 C ATOM 3 C GLY A 1 -1.013 11.680 -2.692 1.00 0.00 C ATOM 4 O GLY A 1 -1.258 10.523 -2.407 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.184 10.922 -5.654 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.057 10.073 -4.471 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.877 11.039 -5.602 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.046 12.614 -4.277 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.692 12.828 -4.343 1.00 0.00 H new ATOM 10 N GLU A 2 -0.824 12.627 -1.810 1.00 0.00 N ATOM 11 CA GLU A 2 -0.902 12.332 -0.347 1.00 0.00 C ATOM 12 C GLU A 2 -2.354 12.150 0.121 1.00 0.00 C ATOM 13 O GLU A 2 -2.645 11.350 0.987 1.00 0.00 O ATOM 14 CB GLU A 2 -0.224 13.495 0.418 1.00 0.00 C ATOM 15 CG GLU A 2 -0.939 14.859 0.166 1.00 0.00 C ATOM 16 CD GLU A 2 0.071 15.901 -0.348 1.00 0.00 C ATOM 17 OE1 GLU A 2 0.809 16.400 0.487 1.00 0.00 O ATOM 18 OE2 GLU A 2 0.045 16.135 -1.548 1.00 0.00 O ATOM 0 H GLU A 2 -0.618 13.599 -2.042 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.387 11.393 -0.143 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.227 13.276 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.819 13.571 0.111 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.740 14.729 -0.561 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.400 15.212 1.088 1.00 0.00 H new ATOM 59 N LEU A 5 -3.633 8.714 -0.413 1.00 0.00 N ATOM 60 CA LEU A 5 -2.670 7.718 0.159 1.00 0.00 C ATOM 61 C LEU A 5 -3.171 6.863 1.350 1.00 0.00 C ATOM 62 O LEU A 5 -2.595 5.819 1.593 1.00 0.00 O ATOM 63 CB LEU A 5 -1.361 8.503 0.564 1.00 0.00 C ATOM 64 CG LEU A 5 -1.230 8.818 2.106 1.00 0.00 C ATOM 65 CD1 LEU A 5 -0.696 7.574 2.888 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.244 10.004 2.312 1.00 0.00 C ATOM 0 HA LEU A 5 -2.504 6.977 -0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.494 7.922 0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.331 9.442 0.012 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.218 9.076 2.487 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.615 7.817 3.947 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.386 6.740 2.759 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.285 7.296 2.503 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.154 10.221 3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.734 9.738 1.912 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.621 10.885 1.792 1.00 0.00 H new ATOM 78 N GLN A 6 -4.206 7.276 2.053 1.00 0.00 N ATOM 79 CA GLN A 6 -4.672 6.447 3.228 1.00 0.00 C ATOM 80 C GLN A 6 -5.683 5.356 2.893 1.00 0.00 C ATOM 81 O GLN A 6 -5.613 4.265 3.425 1.00 0.00 O ATOM 82 CB GLN A 6 -5.269 7.396 4.317 1.00 0.00 C ATOM 83 CG GLN A 6 -6.291 8.392 3.740 1.00 0.00 C ATOM 84 CD GLN A 6 -6.690 9.404 4.820 1.00 0.00 C ATOM 85 OE1 GLN A 6 -6.395 10.580 4.725 1.00 0.00 O ATOM 86 NE2 GLN A 6 -7.362 8.994 5.861 1.00 0.00 N ATOM 0 H GLN A 6 -4.738 8.127 1.874 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.789 5.919 3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.748 6.797 5.092 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.460 7.948 4.795 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.864 8.911 2.882 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.172 7.859 3.384 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.614 8.010 5.950 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.635 9.658 6.586 1.00 0.00 H new ATOM 112 N ASN A 8 -5.731 3.771 0.470 1.00 0.00 N ATOM 113 CA ASN A 8 -4.896 2.828 -0.332 1.00 0.00 C ATOM 114 C ASN A 8 -4.297 1.744 0.567 1.00 0.00 C ATOM 115 O ASN A 8 -3.993 0.662 0.104 1.00 0.00 O ATOM 116 CB ASN A 8 -3.765 3.632 -1.012 1.00 0.00 C ATOM 117 CG ASN A 8 -4.165 4.050 -2.436 1.00 0.00 C ATOM 118 OD1 ASN A 8 -5.304 4.362 -2.719 1.00 0.00 O ATOM 119 ND2 ASN A 8 -3.250 4.070 -3.368 1.00 0.00 N ATOM 0 HA ASN A 8 -5.516 2.341 -1.084 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.537 4.518 -0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.857 3.030 -1.047 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.496 4.345 -4.319 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.289 3.810 -3.145 1.00 0.00 H new ATOM 126 N GLN A 9 -4.146 2.071 1.828 1.00 0.00 N ATOM 127 CA GLN A 9 -3.570 1.096 2.803 1.00 0.00 C ATOM 128 C GLN A 9 -4.513 -0.096 3.039 1.00 0.00 C ATOM 129 O GLN A 9 -4.203 -0.976 3.820 1.00 0.00 O ATOM 130 CB GLN A 9 -3.286 1.845 4.127 1.00 0.00 C ATOM 131 CG GLN A 9 -1.966 2.633 3.964 1.00 0.00 C ATOM 132 CD GLN A 9 -1.568 3.274 5.299 1.00 0.00 C ATOM 133 OE1 GLN A 9 -0.873 2.684 6.103 1.00 0.00 O ATOM 134 NE2 GLN A 9 -1.984 4.479 5.570 1.00 0.00 N ATOM 0 H GLN A 9 -4.399 2.976 2.224 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.645 0.686 2.398 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.106 2.523 4.364 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.207 1.139 4.954 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.175 1.966 3.622 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.085 3.404 3.202 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.567 4.980 4.900 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.726 4.921 6.452 1.00 0.00 H new ATOM 160 N LEU A 11 -6.184 -1.584 0.169 1.00 0.00 N ATOM 161 CA LEU A 11 -5.903 -2.410 -1.047 1.00 0.00 C ATOM 162 C LEU A 11 -4.647 -3.260 -0.863 1.00 0.00 C ATOM 163 O LEU A 11 -4.577 -4.355 -1.386 1.00 0.00 O ATOM 164 CB LEU A 11 -5.772 -1.449 -2.283 1.00 0.00 C ATOM 165 CG LEU A 11 -4.308 -1.004 -2.624 1.00 0.00 C ATOM 166 CD1 LEU A 11 -3.659 -1.995 -3.627 1.00 0.00 C ATOM 167 CD2 LEU A 11 -4.340 0.390 -3.284 1.00 0.00 C ATOM 0 HA LEU A 11 -6.725 -3.106 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.198 -1.944 -3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.372 -0.558 -2.097 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.729 -0.984 -1.700 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.643 -1.671 -3.853 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.633 -2.992 -3.188 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.245 -2.019 -4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.324 0.703 -3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.930 0.346 -4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.789 1.108 -2.597 1.00 0.00 H new ATOM 179 N ILE A 12 -3.701 -2.734 -0.121 1.00 0.00 N ATOM 180 CA ILE A 12 -2.431 -3.482 0.125 1.00 0.00 C ATOM 181 C ILE A 12 -2.744 -4.806 0.853 1.00 0.00 C ATOM 182 O ILE A 12 -2.082 -5.803 0.639 1.00 0.00 O ATOM 183 CB ILE A 12 -1.483 -2.565 0.967 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.043 -3.136 1.008 1.00 0.00 C ATOM 185 CG2 ILE A 12 -2.001 -2.427 2.401 1.00 0.00 C ATOM 186 CD1 ILE A 12 0.635 -2.947 -0.362 1.00 0.00 C ATOM 0 H ILE A 12 -3.756 -1.818 0.324 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.935 -3.735 -0.812 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.466 -1.587 0.486 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.535 -2.632 1.782 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.069 -4.194 1.268 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.328 -1.786 2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.998 -1.986 2.387 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.046 -3.411 2.868 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.647 -3.351 -0.326 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.062 -3.471 -1.127 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.676 -1.885 -0.604 1.00 0.00 H new ATOM 198 N ARG A 13 -3.751 -4.760 1.692 1.00 0.00 N ATOM 199 CA ARG A 13 -4.177 -5.962 2.471 1.00 0.00 C ATOM 200 C ARG A 13 -4.796 -7.011 1.538 1.00 0.00 C ATOM 201 O ARG A 13 -4.531 -8.192 1.660 1.00 0.00 O ATOM 202 CB ARG A 13 -5.205 -5.508 3.531 1.00 0.00 C ATOM 203 CG ARG A 13 -5.630 -6.693 4.433 1.00 0.00 C ATOM 204 CD ARG A 13 -6.544 -6.174 5.564 1.00 0.00 C ATOM 205 NE ARG A 13 -7.711 -5.444 4.970 1.00 0.00 N ATOM 206 CZ ARG A 13 -8.747 -6.068 4.461 1.00 0.00 C ATOM 207 NH1 ARG A 13 -8.805 -7.374 4.448 1.00 0.00 N ATOM 208 NH2 ARG A 13 -9.725 -5.361 3.960 1.00 0.00 N ATOM 0 H ARG A 13 -4.305 -3.923 1.872 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.315 -6.418 2.958 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.775 -4.715 4.144 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.082 -5.089 3.037 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.154 -7.444 3.842 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.749 -7.177 4.855 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.895 -7.007 6.173 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.984 -5.511 6.223 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.699 -4.424 4.961 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.038 -7.922 4.837 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.617 -7.844 4.049 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.675 -4.342 3.969 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.539 -5.828 3.560 1.00 0.00 H new ATOM 239 N LYS A 15 -4.421 -7.301 -1.911 1.00 0.00 N ATOM 240 CA LYS A 15 -3.428 -7.883 -2.872 1.00 0.00 C ATOM 241 C LYS A 15 -2.385 -8.758 -2.165 1.00 0.00 C ATOM 242 O LYS A 15 -1.803 -9.627 -2.786 1.00 0.00 O ATOM 243 CB LYS A 15 -2.721 -6.733 -3.642 1.00 0.00 C ATOM 244 CG LYS A 15 -1.851 -5.852 -2.718 1.00 0.00 C ATOM 245 CD LYS A 15 -1.106 -4.798 -3.580 1.00 0.00 C ATOM 246 CE LYS A 15 0.303 -5.316 -3.968 1.00 0.00 C ATOM 247 NZ LYS A 15 0.544 -5.109 -5.425 1.00 0.00 N ATOM 0 HA LYS A 15 -3.970 -8.523 -3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.097 -7.157 -4.429 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.472 -6.112 -4.131 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.474 -5.357 -1.973 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.135 -6.469 -2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.682 -4.582 -4.480 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.017 -3.863 -3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.063 -4.793 -3.388 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.389 -6.375 -3.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.491 -5.460 -5.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.172 -5.628 -5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.481 -4.095 -5.647 1.00 0.00 H new ATOM 261 N SER A 16 -2.175 -8.514 -0.894 1.00 0.00 N ATOM 262 CA SER A 16 -1.177 -9.321 -0.120 1.00 0.00 C ATOM 263 C SER A 16 -1.816 -10.636 0.378 1.00 0.00 C ATOM 264 O SER A 16 -1.417 -11.174 1.394 1.00 0.00 O ATOM 265 CB SER A 16 -0.677 -8.471 1.076 1.00 0.00 C ATOM 266 OG SER A 16 -1.829 -8.241 1.873 1.00 0.00 O ATOM 0 H SER A 16 -2.652 -7.790 -0.357 1.00 0.00 H new ATOM 0 HA SER A 16 -0.336 -9.583 -0.762 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.093 -8.998 1.639 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.238 -7.533 0.737 1.00 0.00 H new ATOM 0 HG SER A 16 -2.213 -7.368 1.648 1.00 0.00 H new