USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 105 hydrogens (3 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.127 (180deg=-0.127) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.213 K(o=0.086,f=-6.3!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0263 USER MOD Single : A 7 ASN : amide:sc= -0.054 X(o=-0.054,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.954 -1.992 1.056 1.00 0.00 N ATOM 2 CA GLY A 1 -7.378 -3.172 1.661 1.00 0.00 C ATOM 3 C GLY A 1 -6.078 -3.580 1.010 1.00 0.00 C ATOM 4 O GLY A 1 -5.378 -4.476 1.498 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.844 -1.754 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.207 -2.986 2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.089 -3.995 1.592 1.00 0.00 H new ATOM 8 N LYS A 2 -5.748 -2.942 -0.087 1.00 0.00 N ATOM 9 CA LYS A 2 -4.530 -3.250 -0.789 1.00 0.00 C ATOM 10 C LYS A 2 -3.362 -2.483 -0.189 1.00 0.00 C ATOM 11 O LYS A 2 -3.376 -1.265 -0.127 1.00 0.00 O ATOM 12 CB LYS A 2 -4.671 -2.933 -2.290 1.00 0.00 C ATOM 13 CG LYS A 2 -3.419 -3.210 -3.124 1.00 0.00 C ATOM 14 CD LYS A 2 -3.037 -4.679 -3.092 1.00 0.00 C ATOM 15 CE LYS A 2 -1.758 -4.941 -3.868 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.370 -6.363 -3.821 1.00 0.00 N ATOM 0 H LYS A 2 -6.309 -2.204 -0.512 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.334 -4.317 -0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.497 -3.518 -2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.940 -1.883 -2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.593 -2.902 -4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.591 -2.610 -2.747 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.908 -5.000 -2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.847 -5.275 -3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.893 -4.635 -4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.953 -4.331 -3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.493 -6.502 -4.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.216 -6.648 -2.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.127 -6.943 -4.235 1.00 0.00 H new ATOM 30 N ALA A 3 -2.391 -3.193 0.282 1.00 0.00 N ATOM 31 CA ALA A 3 -1.186 -2.599 0.789 1.00 0.00 C ATOM 32 C ALA A 3 0.004 -2.964 -0.039 1.00 0.00 C ATOM 33 O ALA A 3 0.184 -4.121 -0.419 1.00 0.00 O ATOM 34 CB ALA A 3 -0.984 -2.911 2.277 1.00 0.00 C ATOM 0 H ALA A 3 -2.406 -4.212 0.329 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.297 -1.518 0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.062 -2.445 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.826 -2.520 2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.920 -3.990 2.417 1.00 0.00 H new ATOM 39 N LEU A 4 0.785 -1.974 -0.360 1.00 0.00 N ATOM 40 CA LEU A 4 1.980 -2.157 -1.120 1.00 0.00 C ATOM 41 C LEU A 4 3.163 -2.072 -0.191 1.00 0.00 C ATOM 42 O LEU A 4 3.483 -1.001 0.342 1.00 0.00 O ATOM 43 CB LEU A 4 2.080 -1.098 -2.210 1.00 0.00 C ATOM 44 CG LEU A 4 3.273 -1.202 -3.159 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.223 -2.508 -3.941 1.00 0.00 C ATOM 46 CD2 LEU A 4 3.300 -0.010 -4.102 1.00 0.00 C ATOM 0 H LEU A 4 0.605 -1.005 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 4 1.964 -3.135 -1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.167 -1.135 -2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.110 -0.119 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 4 4.189 -1.196 -2.569 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.081 -2.564 -4.611 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.249 -3.349 -3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.303 -2.548 -4.525 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.155 -0.096 -4.773 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.380 0.012 -4.687 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.384 0.910 -3.523 1.00 0.00 H new ATOM 58 N PHE A 5 3.779 -3.189 0.035 1.00 0.00 N ATOM 59 CA PHE A 5 4.912 -3.250 0.914 1.00 0.00 C ATOM 60 C PHE A 5 6.171 -2.910 0.148 1.00 0.00 C ATOM 61 O PHE A 5 6.578 -3.637 -0.767 1.00 0.00 O ATOM 62 CB PHE A 5 5.030 -4.621 1.607 1.00 0.00 C ATOM 63 CG PHE A 5 6.202 -4.706 2.557 1.00 0.00 C ATOM 64 CD1 PHE A 5 7.384 -5.323 2.174 1.00 0.00 C ATOM 65 CD2 PHE A 5 6.126 -4.148 3.822 1.00 0.00 C ATOM 66 CE1 PHE A 5 8.462 -5.379 3.030 1.00 0.00 C ATOM 67 CE2 PHE A 5 7.203 -4.205 4.684 1.00 0.00 C ATOM 68 CZ PHE A 5 8.372 -4.821 4.287 1.00 0.00 C ATOM 0 H PHE A 5 3.515 -4.082 -0.380 1.00 0.00 H new ATOM 0 HA PHE A 5 4.771 -2.514 1.705 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.110 -4.825 2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.128 -5.398 0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.460 -5.765 1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.214 -3.663 4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.377 -5.860 2.716 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.130 -3.768 5.669 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.215 -4.866 4.960 1.00 0.00 H new ATOM 78 N SER A 6 6.754 -1.812 0.520 1.00 0.00 N ATOM 79 CA SER A 6 7.936 -1.276 -0.070 1.00 0.00 C ATOM 80 C SER A 6 8.315 -0.113 0.831 1.00 0.00 C ATOM 81 O SER A 6 7.738 0.021 1.918 1.00 0.00 O ATOM 82 CB SER A 6 7.620 -0.784 -1.513 1.00 0.00 C ATOM 83 OG SER A 6 8.790 -0.357 -2.216 1.00 0.00 O ATOM 0 H SER A 6 6.397 -1.238 1.284 1.00 0.00 H new ATOM 0 HA SER A 6 8.743 -2.004 -0.153 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.139 -1.588 -2.070 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.908 0.040 -1.464 1.00 0.00 H new ATOM 0 HG SER A 6 8.541 -0.059 -3.116 1.00 0.00 H new ATOM 89 N ASN A 7 9.253 0.690 0.430 1.00 0.00 N ATOM 90 CA ASN A 7 9.565 1.890 1.166 1.00 0.00 C ATOM 91 C ASN A 7 9.428 3.079 0.225 1.00 0.00 C ATOM 92 O ASN A 7 10.205 3.221 -0.718 1.00 0.00 O ATOM 93 CB ASN A 7 10.959 1.841 1.876 1.00 0.00 C ATOM 94 CG ASN A 7 12.171 1.677 0.955 1.00 0.00 C ATOM 95 OD1 ASN A 7 12.757 2.656 0.478 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.571 0.457 0.715 1.00 0.00 N ATOM 0 H ASN A 7 9.820 0.541 -0.404 1.00 0.00 H new ATOM 0 HA ASN A 7 8.855 1.990 1.987 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.085 2.758 2.451 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.954 1.016 2.589 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.385 0.294 0.122 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.070 -0.333 1.121 1.00 0.00 H new ATOM 103 N PRO A 8 8.408 3.933 0.415 1.00 0.00 N ATOM 104 CA PRO A 8 7.440 3.835 1.526 1.00 0.00 C ATOM 105 C PRO A 8 6.315 2.812 1.245 1.00 0.00 C ATOM 106 O PRO A 8 6.054 2.468 0.081 1.00 0.00 O ATOM 107 CB PRO A 8 6.853 5.246 1.559 1.00 0.00 C ATOM 108 CG PRO A 8 6.855 5.675 0.139 1.00 0.00 C ATOM 109 CD PRO A 8 8.083 5.066 -0.480 1.00 0.00 C ATOM 0 HA PRO A 8 7.904 3.501 2.454 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.845 5.248 1.974 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.454 5.913 2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.953 5.337 -0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.877 6.762 0.060 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.891 4.728 -1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.902 5.783 -0.531 1.00 0.00 H new ATOM 117 N PRO A 9 5.656 2.288 2.286 1.00 0.00 N ATOM 118 CA PRO A 9 4.549 1.381 2.113 1.00 0.00 C ATOM 119 C PRO A 9 3.286 2.164 1.811 1.00 0.00 C ATOM 120 O PRO A 9 2.795 2.927 2.648 1.00 0.00 O ATOM 121 CB PRO A 9 4.429 0.657 3.467 1.00 0.00 C ATOM 122 CG PRO A 9 5.483 1.251 4.352 1.00 0.00 C ATOM 123 CD PRO A 9 5.934 2.524 3.704 1.00 0.00 C ATOM 0 HA PRO A 9 4.696 0.684 1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.437 0.795 3.896 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.579 -0.416 3.349 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.085 1.445 5.348 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.319 0.562 4.472 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.387 3.386 4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.992 2.714 3.882 1.00 0.00 H new ATOM 131 N ILE A 10 2.796 2.023 0.623 1.00 0.00 N ATOM 132 CA ILE A 10 1.620 2.740 0.215 1.00 0.00 C ATOM 133 C ILE A 10 0.420 1.842 0.404 1.00 0.00 C ATOM 134 O ILE A 10 0.343 0.762 -0.187 1.00 0.00 O ATOM 135 CB ILE A 10 1.716 3.200 -1.269 1.00 0.00 C ATOM 136 CG1 ILE A 10 2.986 4.047 -1.503 1.00 0.00 C ATOM 137 CG2 ILE A 10 0.469 3.983 -1.684 1.00 0.00 C ATOM 138 CD1 ILE A 10 3.084 5.295 -0.639 1.00 0.00 C ATOM 0 H ILE A 10 3.192 1.413 -0.092 1.00 0.00 H new ATOM 0 HA ILE A 10 1.523 3.637 0.827 1.00 0.00 H new ATOM 0 HB ILE A 10 1.780 2.306 -1.889 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.861 3.424 -1.319 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.021 4.343 -2.551 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.563 4.292 -2.725 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.412 3.351 -1.571 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.366 4.865 -1.052 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.007 5.827 -0.871 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.231 5.944 -0.839 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.085 5.010 0.413 1.00 0.00 H new ATOM 150 N ALA A 11 -0.471 2.234 1.265 1.00 0.00 N ATOM 151 CA ALA A 11 -1.642 1.456 1.489 1.00 0.00 C ATOM 152 C ALA A 11 -2.836 2.138 0.931 1.00 0.00 C ATOM 153 O ALA A 11 -2.951 3.368 0.972 1.00 0.00 O ATOM 154 CB ALA A 11 -1.852 1.089 2.964 1.00 0.00 C ATOM 0 H ALA A 11 -0.406 3.087 1.821 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.496 0.513 0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.761 0.496 3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.000 0.510 3.320 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.944 2.000 3.556 1.00 0.00 H new ATOM 159 N PHE A 12 -3.697 1.364 0.382 1.00 0.00 N ATOM 160 CA PHE A 12 -4.889 1.854 -0.208 1.00 0.00 C ATOM 161 C PHE A 12 -6.035 1.446 0.694 1.00 0.00 C ATOM 162 O PHE A 12 -6.076 0.297 1.162 1.00 0.00 O ATOM 163 CB PHE A 12 -5.046 1.280 -1.624 1.00 0.00 C ATOM 164 CG PHE A 12 -3.823 1.498 -2.489 1.00 0.00 C ATOM 165 CD1 PHE A 12 -2.922 0.469 -2.708 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.567 2.728 -3.056 1.00 0.00 C ATOM 167 CE1 PHE A 12 -1.794 0.663 -3.474 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.440 2.930 -3.828 1.00 0.00 C ATOM 169 CZ PHE A 12 -1.553 1.896 -4.037 1.00 0.00 C ATOM 0 H PHE A 12 -3.592 0.351 0.328 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.869 2.939 -0.307 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.251 0.212 -1.556 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.910 1.740 -2.103 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.107 -0.501 -2.271 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.256 3.544 -2.895 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.101 -0.150 -3.633 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.254 3.898 -4.268 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.671 2.053 -4.641 1.00 0.00 H new ATOM 179 N PRO A 13 -6.963 2.366 0.985 1.00 0.00 N ATOM 180 CA PRO A 13 -8.077 2.135 1.929 1.00 0.00 C ATOM 181 C PRO A 13 -9.035 0.982 1.547 1.00 0.00 C ATOM 182 O PRO A 13 -9.922 0.624 2.330 1.00 0.00 O ATOM 183 CB PRO A 13 -8.822 3.477 1.953 1.00 0.00 C ATOM 184 CG PRO A 13 -8.388 4.193 0.723 1.00 0.00 C ATOM 185 CD PRO A 13 -6.988 3.738 0.446 1.00 0.00 C ATOM 0 HA PRO A 13 -7.687 1.818 2.896 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.902 3.327 1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.574 4.048 2.848 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.046 3.961 -0.115 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.425 5.273 0.868 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.763 3.755 -0.620 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.253 4.376 0.937 1.00 0.00 H new ATOM 193 N ASN A 14 -8.853 0.405 0.373 1.00 0.00 N ATOM 194 CA ASN A 14 -9.683 -0.712 -0.070 1.00 0.00 C ATOM 195 C ASN A 14 -9.153 -2.032 0.498 1.00 0.00 C ATOM 196 O ASN A 14 -9.825 -3.069 0.425 1.00 0.00 O ATOM 197 CB ASN A 14 -9.767 -0.789 -1.611 1.00 0.00 C ATOM 198 CG ASN A 14 -8.472 -1.201 -2.295 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.373 -0.982 -1.782 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.592 -1.770 -3.464 1.00 0.00 N ATOM 0 H ASN A 14 -8.137 0.689 -0.296 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.691 -0.540 0.309 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.549 -1.498 -1.884 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.071 0.185 -1.994 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.760 -2.049 -3.983 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.518 -1.936 -3.858 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.627 -0.953 3.622 1.00 0.00 N HETATM 209 C WMH A 101 -1.579 -1.857 3.180 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.712 0.342 3.556 1.00 0.00 C HETATM 211 C2 WMH A 101 0.443 0.863 4.043 1.00 0.00 C HETATM 212 N1 WMH A 101 1.223 -0.149 4.407 1.00 0.00 N HETATM 213 N2 WMH A 101 0.617 -1.258 4.173 1.00 0.00 N