USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 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+ 176:sc= -0.271 (180deg=-0.273) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.0202 K(o=-0.25,f=-12!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 95:sc= 0.0382 USER MOD Single : A 7 ASN : amide:sc= -0.0166 X(o=-0.017,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.943 -1.923 0.968 1.00 0.00 N ATOM 2 CA GLY A 1 -7.257 -3.099 1.456 1.00 0.00 C ATOM 3 C GLY A 1 -6.008 -3.420 0.666 1.00 0.00 C ATOM 4 O GLY A 1 -5.390 -4.476 0.863 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.826 -1.789 1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.991 -2.951 2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.935 -3.952 1.417 1.00 0.00 H new ATOM 8 N LYS A 2 -5.637 -2.542 -0.234 1.00 0.00 N ATOM 9 CA LYS A 2 -4.451 -2.736 -1.043 1.00 0.00 C ATOM 10 C LYS A 2 -3.245 -2.166 -0.338 1.00 0.00 C ATOM 11 O LYS A 2 -3.128 -0.963 -0.167 1.00 0.00 O ATOM 12 CB LYS A 2 -4.614 -2.096 -2.434 1.00 0.00 C ATOM 13 CG LYS A 2 -3.403 -2.230 -3.356 1.00 0.00 C ATOM 14 CD LYS A 2 -3.077 -3.683 -3.671 1.00 0.00 C ATOM 15 CE LYS A 2 -1.873 -3.775 -4.588 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.527 -5.167 -4.936 1.00 0.00 N ATOM 0 H LYS A 2 -6.142 -1.678 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.306 -3.807 -1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.476 -2.547 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.838 -1.037 -2.305 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.595 -1.693 -4.285 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.539 -1.759 -2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.879 -4.225 -2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.937 -4.160 -4.142 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.074 -3.216 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.017 -3.302 -4.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.698 -5.172 -5.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.308 -5.697 -4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.331 -5.614 -5.421 1.00 0.00 H new ATOM 30 N ALA A 3 -2.392 -3.032 0.094 1.00 0.00 N ATOM 31 CA ALA A 3 -1.157 -2.666 0.723 1.00 0.00 C ATOM 32 C ALA A 3 0.000 -3.305 0.035 1.00 0.00 C ATOM 33 O ALA A 3 -0.021 -4.499 -0.268 1.00 0.00 O ATOM 34 CB ALA A 3 -1.175 -2.988 2.225 1.00 0.00 C ATOM 0 H ALA A 3 -2.532 -4.040 0.020 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.040 -1.586 0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.224 -2.698 2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.984 -2.437 2.705 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.331 -4.058 2.366 1.00 0.00 H new ATOM 39 N LEU A 4 0.991 -2.515 -0.232 1.00 0.00 N ATOM 40 CA LEU A 4 2.194 -2.969 -0.853 1.00 0.00 C ATOM 41 C LEU A 4 3.342 -2.637 0.054 1.00 0.00 C ATOM 42 O LEU A 4 3.502 -1.472 0.464 1.00 0.00 O ATOM 43 CB LEU A 4 2.384 -2.306 -2.221 1.00 0.00 C ATOM 44 CG LEU A 4 3.647 -2.699 -3.004 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.641 -4.184 -3.340 1.00 0.00 C ATOM 46 CD2 LEU A 4 3.775 -1.859 -4.263 1.00 0.00 C ATOM 0 H LEU A 4 0.986 -1.517 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 4 2.142 -4.046 -1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.515 -2.538 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.394 -1.225 -2.078 1.00 0.00 H new ATOM 0 HG LEU A 4 4.514 -2.504 -2.372 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.545 -4.435 -3.894 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.606 -4.765 -2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.767 -4.416 -3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.675 -2.151 -4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.902 -2.018 -4.896 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.840 -0.805 -3.992 1.00 0.00 H new ATOM 58 N PHE A 5 4.100 -3.637 0.413 1.00 0.00 N ATOM 59 CA PHE A 5 5.231 -3.436 1.264 1.00 0.00 C ATOM 60 C PHE A 5 6.403 -2.908 0.445 1.00 0.00 C ATOM 61 O PHE A 5 7.156 -3.671 -0.199 1.00 0.00 O ATOM 62 CB PHE A 5 5.598 -4.716 2.013 1.00 0.00 C ATOM 63 CG PHE A 5 6.597 -4.505 3.115 1.00 0.00 C ATOM 64 CD1 PHE A 5 7.945 -4.720 2.910 1.00 0.00 C ATOM 65 CD2 PHE A 5 6.175 -4.092 4.361 1.00 0.00 C ATOM 66 CE1 PHE A 5 8.851 -4.529 3.927 1.00 0.00 C ATOM 67 CE2 PHE A 5 7.077 -3.898 5.382 1.00 0.00 C ATOM 68 CZ PHE A 5 8.417 -4.118 5.164 1.00 0.00 C ATOM 0 H PHE A 5 3.950 -4.604 0.125 1.00 0.00 H new ATOM 0 HA PHE A 5 4.975 -2.693 2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.692 -5.152 2.434 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.000 -5.439 1.303 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.292 -5.042 1.939 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.124 -3.919 4.538 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.903 -4.702 3.753 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.733 -3.573 6.353 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.127 -3.968 5.964 1.00 0.00 H new ATOM 78 N SER A 6 6.483 -1.628 0.401 1.00 0.00 N ATOM 79 CA SER A 6 7.502 -0.917 -0.276 1.00 0.00 C ATOM 80 C SER A 6 8.183 0.017 0.723 1.00 0.00 C ATOM 81 O SER A 6 7.983 -0.125 1.926 1.00 0.00 O ATOM 82 CB SER A 6 6.849 -0.147 -1.435 1.00 0.00 C ATOM 83 OG SER A 6 5.693 0.555 -0.986 1.00 0.00 O ATOM 0 H SER A 6 5.805 -1.019 0.859 1.00 0.00 H new ATOM 0 HA SER A 6 8.263 -1.580 -0.688 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.565 0.556 -1.860 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.574 -0.841 -2.229 1.00 0.00 H new ATOM 0 HG SER A 6 5.936 1.479 -0.767 1.00 0.00 H new ATOM 89 N ASN A 7 8.979 0.929 0.248 1.00 0.00 N ATOM 90 CA ASN A 7 9.613 1.917 1.092 1.00 0.00 C ATOM 91 C ASN A 7 9.640 3.269 0.370 1.00 0.00 C ATOM 92 O ASN A 7 10.464 3.494 -0.511 1.00 0.00 O ATOM 93 CB ASN A 7 11.029 1.459 1.578 1.00 0.00 C ATOM 94 CG ASN A 7 11.999 1.034 0.467 1.00 0.00 C ATOM 95 OD1 ASN A 7 12.758 1.845 -0.073 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.001 -0.237 0.141 1.00 0.00 N ATOM 0 H ASN A 7 9.213 1.015 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 7 9.022 2.032 2.001 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.483 2.274 2.141 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.906 0.625 2.268 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.641 -0.579 -0.576 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.362 -0.883 0.604 1.00 0.00 H new ATOM 103 N PRO A 8 8.707 4.193 0.689 1.00 0.00 N ATOM 104 CA PRO A 8 7.675 4.023 1.733 1.00 0.00 C ATOM 105 C PRO A 8 6.542 3.087 1.280 1.00 0.00 C ATOM 106 O PRO A 8 6.237 3.018 0.076 1.00 0.00 O ATOM 107 CB PRO A 8 7.107 5.450 1.912 1.00 0.00 C ATOM 108 CG PRO A 8 7.972 6.342 1.086 1.00 0.00 C ATOM 109 CD PRO A 8 8.557 5.480 0.021 1.00 0.00 C ATOM 0 HA PRO A 8 8.091 3.583 2.640 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.069 5.501 1.585 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.126 5.749 2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.391 7.156 0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.755 6.797 1.693 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.902 5.410 -0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.513 5.866 -0.331 1.00 0.00 H new ATOM 117 N PRO A 9 5.946 2.317 2.211 1.00 0.00 N ATOM 118 CA PRO A 9 4.810 1.437 1.905 1.00 0.00 C ATOM 119 C PRO A 9 3.594 2.227 1.424 1.00 0.00 C ATOM 120 O PRO A 9 3.346 3.357 1.876 1.00 0.00 O ATOM 121 CB PRO A 9 4.498 0.756 3.241 1.00 0.00 C ATOM 122 CG PRO A 9 5.733 0.908 4.049 1.00 0.00 C ATOM 123 CD PRO A 9 6.355 2.201 3.625 1.00 0.00 C ATOM 0 HA PRO A 9 5.047 0.735 1.105 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.645 1.224 3.732 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.247 -0.295 3.099 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.502 0.918 5.114 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.414 0.074 3.879 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.991 3.038 4.221 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.440 2.181 3.731 1.00 0.00 H new ATOM 131 N ILE A 10 2.852 1.657 0.524 1.00 0.00 N ATOM 132 CA ILE A 10 1.691 2.314 -0.018 1.00 0.00 C ATOM 133 C ILE A 10 0.440 1.484 0.270 1.00 0.00 C ATOM 134 O ILE A 10 0.404 0.267 0.001 1.00 0.00 O ATOM 135 CB ILE A 10 1.862 2.618 -1.545 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.641 3.357 -2.106 1.00 0.00 C ATOM 137 CG2 ILE A 10 2.161 1.350 -2.344 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.789 3.770 -3.558 1.00 0.00 C ATOM 0 H ILE A 10 3.029 0.728 0.143 1.00 0.00 H new ATOM 0 HA ILE A 10 1.575 3.280 0.474 1.00 0.00 H new ATOM 0 HB ILE A 10 2.724 3.276 -1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.236 2.717 -2.008 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.457 4.246 -1.502 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.273 1.602 -3.398 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.084 0.899 -1.979 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.340 0.643 -2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.114 4.287 -3.883 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.646 4.436 -3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.942 2.884 -4.174 1.00 0.00 H new ATOM 150 N ALA A 11 -0.550 2.115 0.888 1.00 0.00 N ATOM 151 CA ALA A 11 -1.777 1.438 1.257 1.00 0.00 C ATOM 152 C ALA A 11 -2.980 2.241 0.851 1.00 0.00 C ATOM 153 O ALA A 11 -2.954 3.480 0.859 1.00 0.00 O ATOM 154 CB ALA A 11 -1.857 1.125 2.767 1.00 0.00 C ATOM 0 H ALA A 11 -0.522 3.102 1.144 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.770 0.490 0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.797 0.618 2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.024 0.481 3.050 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.806 2.054 3.334 1.00 0.00 H new ATOM 159 N PHE A 12 -4.020 1.545 0.507 1.00 0.00 N ATOM 160 CA PHE A 12 -5.273 2.127 0.100 1.00 0.00 C ATOM 161 C PHE A 12 -6.384 1.580 0.975 1.00 0.00 C ATOM 162 O PHE A 12 -6.359 0.390 1.316 1.00 0.00 O ATOM 163 CB PHE A 12 -5.576 1.818 -1.373 1.00 0.00 C ATOM 164 CG PHE A 12 -4.612 2.428 -2.347 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.789 3.727 -2.781 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.539 1.703 -2.835 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.917 4.297 -3.680 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.661 2.267 -3.734 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.852 3.568 -4.159 1.00 0.00 C ATOM 0 H PHE A 12 -4.026 0.525 0.500 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.206 3.209 0.212 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.578 0.737 -1.512 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.581 2.171 -1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.623 4.303 -2.410 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.389 0.685 -2.508 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.068 5.314 -4.009 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.825 1.694 -4.106 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.167 4.012 -4.866 1.00 0.00 H new ATOM 179 N PRO A 13 -7.366 2.433 1.361 1.00 0.00 N ATOM 180 CA PRO A 13 -8.524 2.052 2.219 1.00 0.00 C ATOM 181 C PRO A 13 -9.307 0.818 1.736 1.00 0.00 C ATOM 182 O PRO A 13 -10.059 0.216 2.507 1.00 0.00 O ATOM 183 CB PRO A 13 -9.416 3.290 2.173 1.00 0.00 C ATOM 184 CG PRO A 13 -8.465 4.405 1.960 1.00 0.00 C ATOM 185 CD PRO A 13 -7.421 3.875 1.024 1.00 0.00 C ATOM 0 HA PRO A 13 -8.182 1.766 3.214 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.146 3.227 1.366 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.976 3.414 3.100 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.968 5.273 1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.020 4.725 2.902 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.696 4.035 -0.019 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.458 4.362 1.178 1.00 0.00 H new ATOM 193 N ASN A 14 -9.142 0.456 0.476 1.00 0.00 N ATOM 194 CA ASN A 14 -9.792 -0.728 -0.087 1.00 0.00 C ATOM 195 C ASN A 14 -9.134 -2.029 0.395 1.00 0.00 C ATOM 196 O ASN A 14 -9.697 -3.110 0.243 1.00 0.00 O ATOM 197 CB ASN A 14 -9.852 -0.684 -1.642 1.00 0.00 C ATOM 198 CG ASN A 14 -8.491 -0.666 -2.349 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.510 -1.208 -1.871 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.435 -0.049 -3.492 1.00 0.00 N ATOM 0 H ASN A 14 -8.559 0.967 -0.187 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.818 -0.716 0.282 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.414 -1.550 -1.992 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.411 0.202 -1.943 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.556 -0.011 -4.009 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.270 0.397 -3.872 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.636 -0.939 3.386 1.00 0.00 N HETATM 209 C WMH A 101 -1.658 -1.832 3.071 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.694 0.360 3.294 1.00 0.00 C HETATM 211 C2 WMH A 101 0.511 0.864 3.671 1.00 0.00 C HETATM 212 N1 WMH A 101 1.293 -0.157 3.991 1.00 0.00 N HETATM 213 N2 WMH A 101 0.646 -1.263 3.837 1.00 0.00 N