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 Set 1.1: A 6 GLN : amide:sc= -0.292 X(o=-0.57,f=-0.4) USER MOD Set 1.2: A 9 GLN : amide:sc= -0.275 K(o=-0.57,f=-2.2) USER MOD Single : A 1 GLY N :NH3+ 171:sc= -0.117 (180deg=-0.276) USER MOD Single : A 8 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.41) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.253 7.703 -3.321 1.00 0.00 N ATOM 2 CA GLY A 1 2.017 6.930 -3.060 1.00 0.00 C ATOM 3 C GLY A 1 1.394 7.337 -1.764 1.00 0.00 C ATOM 4 O GLY A 1 0.559 6.624 -1.247 1.00 0.00 O ATOM 0 H1 GLY A 1 3.747 7.301 -4.143 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.008 8.695 -3.516 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.874 7.657 -2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.308 7.086 -3.873 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.248 5.865 -3.038 1.00 0.00 H new ATOM 10 N GLU A 2 1.804 8.472 -1.256 1.00 0.00 N ATOM 11 CA GLU A 2 1.262 8.994 0.038 1.00 0.00 C ATOM 12 C GLU A 2 -0.227 9.355 -0.091 1.00 0.00 C ATOM 13 O GLU A 2 -1.012 9.084 0.797 1.00 0.00 O ATOM 14 CB GLU A 2 2.127 10.222 0.428 1.00 0.00 C ATOM 15 CG GLU A 2 1.479 11.078 1.549 1.00 0.00 C ATOM 16 CD GLU A 2 0.691 12.247 0.923 1.00 0.00 C ATOM 17 OE1 GLU A 2 1.348 13.183 0.497 1.00 0.00 O ATOM 18 OE2 GLU A 2 -0.524 12.144 0.902 1.00 0.00 O ATOM 0 H GLU A 2 2.505 9.071 -1.692 1.00 0.00 H new ATOM 0 HA GLU A 2 1.317 8.235 0.819 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.108 9.880 0.758 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.286 10.844 -0.453 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.814 10.460 2.152 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.250 11.463 2.217 1.00 0.00 H new ATOM 59 N LEU A 5 -1.903 6.125 -0.110 1.00 0.00 N ATOM 60 CA LEU A 5 -1.474 5.194 0.985 1.00 0.00 C ATOM 61 C LEU A 5 -2.533 5.035 2.082 1.00 0.00 C ATOM 62 O LEU A 5 -2.516 4.053 2.796 1.00 0.00 O ATOM 63 CB LEU A 5 -0.164 5.724 1.614 1.00 0.00 C ATOM 64 CG LEU A 5 1.019 4.802 1.214 1.00 0.00 C ATOM 65 CD1 LEU A 5 2.349 5.566 1.387 1.00 0.00 C ATOM 66 CD2 LEU A 5 1.030 3.546 2.114 1.00 0.00 C ATOM 0 HA LEU A 5 -1.326 4.212 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.026 6.743 1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.259 5.760 2.699 1.00 0.00 H new ATOM 0 HG LEU A 5 0.902 4.500 0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.180 4.919 1.106 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.346 6.450 0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.461 5.870 2.428 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.862 2.902 1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.143 3.846 3.156 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.093 3.003 1.992 1.00 0.00 H new ATOM 78 N GLN A 6 -3.412 6.002 2.176 1.00 0.00 N ATOM 79 CA GLN A 6 -4.491 5.956 3.214 1.00 0.00 C ATOM 80 C GLN A 6 -5.792 5.355 2.670 1.00 0.00 C ATOM 81 O GLN A 6 -6.276 4.362 3.172 1.00 0.00 O ATOM 82 CB GLN A 6 -4.722 7.398 3.716 1.00 0.00 C ATOM 83 CG GLN A 6 -5.396 7.386 5.109 1.00 0.00 C ATOM 84 CD GLN A 6 -4.383 6.970 6.188 1.00 0.00 C ATOM 85 OE1 GLN A 6 -3.275 7.465 6.252 1.00 0.00 O ATOM 86 NE2 GLN A 6 -4.728 6.063 7.058 1.00 0.00 N ATOM 0 H GLN A 6 -3.429 6.826 1.575 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.176 5.308 4.032 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.771 7.927 3.770 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.348 7.940 3.007 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.794 8.375 5.336 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.239 6.695 5.107 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.655 5.641 7.014 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.071 5.776 7.783 1.00 0.00 H new ATOM 112 N ASN A 8 -6.247 3.876 -0.122 1.00 0.00 N ATOM 113 CA ASN A 8 -5.929 2.564 -0.759 1.00 0.00 C ATOM 114 C ASN A 8 -5.222 1.637 0.244 1.00 0.00 C ATOM 115 O ASN A 8 -4.816 0.556 -0.135 1.00 0.00 O ATOM 116 CB ASN A 8 -5.020 2.808 -1.995 1.00 0.00 C ATOM 117 CG ASN A 8 -5.563 2.045 -3.205 1.00 0.00 C ATOM 118 OD1 ASN A 8 -4.960 1.108 -3.688 1.00 0.00 O ATOM 119 ND2 ASN A 8 -6.701 2.418 -3.723 1.00 0.00 N ATOM 0 HA ASN A 8 -6.854 2.082 -1.074 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.974 3.874 -2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.002 2.484 -1.778 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.081 1.923 -4.530 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.211 3.204 -3.321 1.00 0.00 H new ATOM 126 N GLN A 9 -5.092 2.070 1.480 1.00 0.00 N ATOM 127 CA GLN A 9 -4.416 1.226 2.524 1.00 0.00 C ATOM 128 C GLN A 9 -5.036 -0.175 2.578 1.00 0.00 C ATOM 129 O GLN A 9 -4.354 -1.158 2.797 1.00 0.00 O ATOM 130 CB GLN A 9 -4.553 1.906 3.917 1.00 0.00 C ATOM 131 CG GLN A 9 -5.989 1.757 4.502 1.00 0.00 C ATOM 132 CD GLN A 9 -6.181 2.685 5.713 1.00 0.00 C ATOM 133 OE1 GLN A 9 -5.613 3.755 5.804 1.00 0.00 O ATOM 134 NE2 GLN A 9 -6.982 2.306 6.670 1.00 0.00 N ATOM 0 H GLN A 9 -5.426 2.975 1.812 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.363 1.131 2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.833 1.466 4.607 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.305 2.964 3.830 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.726 1.995 3.735 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.160 0.722 4.799 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.465 1.410 6.606 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.125 2.906 7.483 1.00 0.00 H new ATOM 160 N LEU A 11 -6.573 -1.780 0.059 1.00 0.00 N ATOM 161 CA LEU A 11 -6.156 -2.543 -1.159 1.00 0.00 C ATOM 162 C LEU A 11 -4.700 -3.011 -1.005 1.00 0.00 C ATOM 163 O LEU A 11 -4.333 -4.071 -1.470 1.00 0.00 O ATOM 164 CB LEU A 11 -6.298 -1.624 -2.387 1.00 0.00 C ATOM 165 CG LEU A 11 -7.792 -1.535 -2.812 1.00 0.00 C ATOM 166 CD1 LEU A 11 -8.560 -0.551 -1.896 1.00 0.00 C ATOM 167 CD2 LEU A 11 -7.880 -1.039 -4.271 1.00 0.00 C ATOM 0 HA LEU A 11 -6.788 -3.422 -1.287 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.917 -0.630 -2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.699 -2.009 -3.212 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.240 -2.525 -2.723 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.603 -0.502 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.506 -0.897 -0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.112 0.440 -1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.926 -0.976 -4.571 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.420 -0.054 -4.349 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.356 -1.737 -4.925 1.00 0.00 H new ATOM 179 N ILE A 12 -3.915 -2.196 -0.346 1.00 0.00 N ATOM 180 CA ILE A 12 -2.473 -2.526 -0.119 1.00 0.00 C ATOM 181 C ILE A 12 -2.373 -3.722 0.854 1.00 0.00 C ATOM 182 O ILE A 12 -1.368 -4.403 0.902 1.00 0.00 O ATOM 183 CB ILE A 12 -1.775 -1.253 0.460 1.00 0.00 C ATOM 184 CG1 ILE A 12 -1.753 -0.133 -0.631 1.00 0.00 C ATOM 185 CG2 ILE A 12 -0.316 -1.572 0.878 1.00 0.00 C ATOM 186 CD1 ILE A 12 -1.557 1.260 0.018 1.00 0.00 C ATOM 0 H ILE A 12 -4.215 -1.305 0.049 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.978 -2.811 -1.047 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.332 -0.920 1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.948 -0.325 -1.341 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.686 -0.149 -1.195 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.153 -0.673 1.278 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.318 -2.351 1.641 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.244 -1.917 0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.545 2.025 -0.759 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.376 1.458 0.709 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.612 1.279 0.561 1.00 0.00 H new ATOM 198 N ARG A 13 -3.430 -3.932 1.600 1.00 0.00 N ATOM 199 CA ARG A 13 -3.488 -5.051 2.591 1.00 0.00 C ATOM 200 C ARG A 13 -4.165 -6.298 1.985 1.00 0.00 C ATOM 201 O ARG A 13 -3.807 -7.411 2.316 1.00 0.00 O ATOM 202 CB ARG A 13 -4.270 -4.539 3.827 1.00 0.00 C ATOM 203 CG ARG A 13 -4.333 -5.593 4.959 1.00 0.00 C ATOM 204 CD ARG A 13 -2.921 -5.916 5.503 1.00 0.00 C ATOM 205 NE ARG A 13 -2.417 -7.156 4.830 1.00 0.00 N ATOM 206 CZ ARG A 13 -2.864 -8.346 5.150 1.00 0.00 C ATOM 207 NH1 ARG A 13 -3.774 -8.490 6.077 1.00 0.00 N ATOM 208 NH2 ARG A 13 -2.373 -9.374 4.518 1.00 0.00 N ATOM 0 H ARG A 13 -4.274 -3.361 1.562 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.480 -5.352 2.878 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.797 -3.632 4.204 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.283 -4.269 3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.962 -5.223 5.769 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.799 -6.505 4.585 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.244 -5.083 5.315 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.956 -6.060 6.583 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.707 -7.072 4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.144 -7.671 6.560 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.114 -9.421 6.317 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.663 -9.239 3.799 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.699 -10.314 4.743 1.00 0.00 H new ATOM 239 N LYS A 15 -5.345 -6.586 -1.820 1.00 0.00 N ATOM 240 CA LYS A 15 -4.802 -6.781 -3.202 1.00 0.00 C ATOM 241 C LYS A 15 -3.316 -7.160 -3.159 1.00 0.00 C ATOM 242 O LYS A 15 -2.899 -8.105 -3.801 1.00 0.00 O ATOM 243 CB LYS A 15 -4.999 -5.464 -4.006 1.00 0.00 C ATOM 244 CG LYS A 15 -5.603 -5.763 -5.402 1.00 0.00 C ATOM 245 CD LYS A 15 -7.144 -5.909 -5.303 1.00 0.00 C ATOM 246 CE LYS A 15 -7.803 -4.517 -5.280 1.00 0.00 C ATOM 247 NZ LYS A 15 -9.255 -4.647 -4.975 1.00 0.00 N ATOM 0 HA LYS A 15 -5.338 -7.597 -3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.656 -4.790 -3.456 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.042 -4.954 -4.119 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.351 -4.960 -6.094 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.169 -6.678 -5.805 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.518 -6.484 -6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.408 -6.461 -4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.320 -3.889 -4.531 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.668 -4.025 -6.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.693 -3.704 -4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.712 -5.230 -5.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.375 -5.098 -4.046 1.00 0.00 H new ATOM 261 N SER A 16 -2.572 -6.402 -2.395 1.00 0.00 N ATOM 262 CA SER A 16 -1.105 -6.648 -2.251 1.00 0.00 C ATOM 263 C SER A 16 -0.866 -7.441 -0.957 1.00 0.00 C ATOM 264 O SER A 16 -0.471 -6.902 0.059 1.00 0.00 O ATOM 265 CB SER A 16 -0.386 -5.285 -2.214 1.00 0.00 C ATOM 266 OG SER A 16 -0.667 -4.715 -3.485 1.00 0.00 O ATOM 0 H SER A 16 -2.925 -5.611 -1.856 1.00 0.00 H new ATOM 0 HA SER A 16 -0.714 -7.227 -3.088 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.759 -4.658 -1.404 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.686 -5.403 -2.057 1.00 0.00 H new ATOM 0 HG SER A 16 -0.244 -3.833 -3.549 1.00 0.00 H new