USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 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+ 175:sc= -0.179 (180deg=-0.133) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.0824 K(o=-0.096,f=-11!) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.0261 (180deg=-0.192) USER MOD Single : A 6 SER OG : rot 180:sc= -0.116 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.927 -1.993 0.902 1.00 0.00 N ATOM 2 CA GLY A 1 -7.296 -3.193 1.388 1.00 0.00 C ATOM 3 C GLY A 1 -5.980 -3.500 0.718 1.00 0.00 C ATOM 4 O GLY A 1 -5.265 -4.411 1.138 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.863 -1.890 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.134 -3.098 2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.973 -4.034 1.241 1.00 0.00 H new ATOM 8 N LYS A 2 -5.651 -2.773 -0.315 1.00 0.00 N ATOM 9 CA LYS A 2 -4.419 -3.021 -1.024 1.00 0.00 C ATOM 10 C LYS A 2 -3.263 -2.270 -0.352 1.00 0.00 C ATOM 11 O LYS A 2 -3.312 -1.051 -0.172 1.00 0.00 O ATOM 12 CB LYS A 2 -4.581 -2.634 -2.523 1.00 0.00 C ATOM 13 CG LYS A 2 -3.471 -3.108 -3.494 1.00 0.00 C ATOM 14 CD LYS A 2 -2.136 -2.388 -3.302 1.00 0.00 C ATOM 15 CE LYS A 2 -1.093 -2.856 -4.302 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.469 -2.527 -5.692 1.00 0.00 N ATOM 0 H LYS A 2 -6.214 -2.007 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.181 -4.084 -0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.532 -3.033 -2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.647 -1.548 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.318 -4.179 -3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.810 -2.959 -4.519 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.284 -1.313 -3.408 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.772 -2.561 -2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.134 -2.394 -4.067 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.960 -3.934 -4.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.642 -2.644 -6.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.230 -3.163 -6.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.800 -1.542 -5.738 1.00 0.00 H new ATOM 30 N ALA A 3 -2.252 -3.016 0.025 1.00 0.00 N ATOM 31 CA ALA A 3 -1.038 -2.482 0.603 1.00 0.00 C ATOM 32 C ALA A 3 0.177 -2.943 -0.148 1.00 0.00 C ATOM 33 O ALA A 3 0.321 -4.120 -0.462 1.00 0.00 O ATOM 34 CB ALA A 3 -0.927 -2.823 2.094 1.00 0.00 C ATOM 0 H ALA A 3 -2.249 -4.032 -0.063 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.090 -1.397 0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.003 -2.406 2.495 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.778 -2.400 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.921 -3.906 2.220 1.00 0.00 H new ATOM 39 N LEU A 4 1.023 -2.010 -0.442 1.00 0.00 N ATOM 40 CA LEU A 4 2.258 -2.249 -1.108 1.00 0.00 C ATOM 41 C LEU A 4 3.347 -2.118 -0.082 1.00 0.00 C ATOM 42 O LEU A 4 3.620 -1.015 0.424 1.00 0.00 O ATOM 43 CB LEU A 4 2.454 -1.230 -2.227 1.00 0.00 C ATOM 44 CG LEU A 4 3.715 -1.373 -3.081 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.720 -2.702 -3.817 1.00 0.00 C ATOM 46 CD2 LEU A 4 3.819 -0.218 -4.061 1.00 0.00 C ATOM 0 H LEU A 4 0.866 -1.028 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 4 2.273 -3.242 -1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.589 -1.282 -2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.456 -0.235 -1.783 1.00 0.00 H new ATOM 0 HG LEU A 4 4.583 -1.349 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.626 -2.782 -4.418 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.691 -3.518 -3.095 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.847 -2.761 -4.467 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.721 -0.332 -4.663 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.946 -0.214 -4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.866 0.722 -3.512 1.00 0.00 H new ATOM 58 N PHE A 5 3.920 -3.215 0.252 1.00 0.00 N ATOM 59 CA PHE A 5 4.925 -3.277 1.273 1.00 0.00 C ATOM 60 C PHE A 5 6.284 -3.044 0.658 1.00 0.00 C ATOM 61 O PHE A 5 6.874 -3.937 0.031 1.00 0.00 O ATOM 62 CB PHE A 5 4.869 -4.621 1.997 1.00 0.00 C ATOM 63 CG PHE A 5 3.524 -4.929 2.608 1.00 0.00 C ATOM 64 CD1 PHE A 5 3.219 -4.506 3.883 1.00 0.00 C ATOM 65 CD2 PHE A 5 2.569 -5.646 1.901 1.00 0.00 C ATOM 66 CE1 PHE A 5 1.993 -4.792 4.448 1.00 0.00 C ATOM 67 CE2 PHE A 5 1.342 -5.931 2.461 1.00 0.00 C ATOM 68 CZ PHE A 5 1.054 -5.504 3.737 1.00 0.00 C ATOM 0 H PHE A 5 3.708 -4.116 -0.177 1.00 0.00 H new ATOM 0 HA PHE A 5 4.739 -2.497 2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.128 -5.413 1.294 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.625 -4.632 2.782 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.948 -3.944 4.447 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.790 -5.985 0.900 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.770 -4.456 5.450 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.608 -6.489 1.899 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.094 -5.727 4.179 1.00 0.00 H new ATOM 78 N SER A 6 6.733 -1.828 0.760 1.00 0.00 N ATOM 79 CA SER A 6 7.987 -1.387 0.209 1.00 0.00 C ATOM 80 C SER A 6 8.423 -0.150 0.993 1.00 0.00 C ATOM 81 O SER A 6 7.887 0.117 2.081 1.00 0.00 O ATOM 82 CB SER A 6 7.785 -1.021 -1.282 1.00 0.00 C ATOM 83 OG SER A 6 7.255 -2.119 -2.024 1.00 0.00 O ATOM 0 H SER A 6 6.222 -1.090 1.244 1.00 0.00 H new ATOM 0 HA SER A 6 8.744 -2.168 0.280 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.110 -0.169 -1.360 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.737 -0.714 -1.715 1.00 0.00 H new ATOM 0 HG SER A 6 7.138 -1.855 -2.960 1.00 0.00 H new ATOM 89 N ASN A 7 9.385 0.575 0.476 1.00 0.00 N ATOM 90 CA ASN A 7 9.795 1.839 1.052 1.00 0.00 C ATOM 91 C ASN A 7 9.562 2.922 0.017 1.00 0.00 C ATOM 92 O ASN A 7 10.259 2.949 -1.000 1.00 0.00 O ATOM 93 CB ASN A 7 11.286 1.834 1.450 1.00 0.00 C ATOM 94 CG ASN A 7 11.619 0.882 2.579 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.933 -0.284 2.350 1.00 0.00 O ATOM 96 ND2 ASN A 7 11.573 1.367 3.797 1.00 0.00 N ATOM 0 H ASN A 7 9.909 0.307 -0.357 1.00 0.00 H new ATOM 0 HA ASN A 7 9.213 2.017 1.956 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.883 1.570 0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.577 2.843 1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.802 0.771 4.592 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.308 2.340 3.949 1.00 0.00 H new ATOM 103 N PRO A 8 8.557 3.802 0.194 1.00 0.00 N ATOM 104 CA PRO A 8 7.630 3.783 1.331 1.00 0.00 C ATOM 105 C PRO A 8 6.442 2.816 1.092 1.00 0.00 C ATOM 106 O PRO A 8 6.164 2.427 -0.060 1.00 0.00 O ATOM 107 CB PRO A 8 7.134 5.237 1.365 1.00 0.00 C ATOM 108 CG PRO A 8 7.144 5.676 -0.058 1.00 0.00 C ATOM 109 CD PRO A 8 8.251 4.908 -0.736 1.00 0.00 C ATOM 0 HA PRO A 8 8.096 3.441 2.255 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.134 5.304 1.792 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.784 5.863 1.976 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.184 5.473 -0.533 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.316 6.750 -0.131 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.935 4.532 -1.709 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.125 5.537 -0.905 1.00 0.00 H new ATOM 117 N PRO A 9 5.750 2.387 2.158 1.00 0.00 N ATOM 118 CA PRO A 9 4.616 1.507 2.029 1.00 0.00 C ATOM 119 C PRO A 9 3.364 2.290 1.638 1.00 0.00 C ATOM 120 O PRO A 9 3.010 3.302 2.269 1.00 0.00 O ATOM 121 CB PRO A 9 4.480 0.871 3.413 1.00 0.00 C ATOM 122 CG PRO A 9 5.104 1.839 4.363 1.00 0.00 C ATOM 123 CD PRO A 9 6.024 2.734 3.565 1.00 0.00 C ATOM 0 HA PRO A 9 4.745 0.758 1.247 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.434 0.696 3.663 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.983 -0.095 3.451 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.338 2.429 4.867 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.660 1.311 5.137 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.821 3.787 3.761 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.069 2.558 3.821 1.00 0.00 H new ATOM 131 N ILE A 10 2.724 1.854 0.601 1.00 0.00 N ATOM 132 CA ILE A 10 1.570 2.541 0.072 1.00 0.00 C ATOM 133 C ILE A 10 0.338 1.714 0.354 1.00 0.00 C ATOM 134 O ILE A 10 0.298 0.539 0.001 1.00 0.00 O ATOM 135 CB ILE A 10 1.715 2.761 -1.461 1.00 0.00 C ATOM 136 CG1 ILE A 10 3.003 3.552 -1.793 1.00 0.00 C ATOM 137 CG2 ILE A 10 0.491 3.458 -2.035 1.00 0.00 C ATOM 138 CD1 ILE A 10 3.100 4.917 -1.125 1.00 0.00 C ATOM 0 H ILE A 10 2.981 1.010 0.089 1.00 0.00 H new ATOM 0 HA ILE A 10 1.485 3.517 0.550 1.00 0.00 H new ATOM 0 HB ILE A 10 1.793 1.779 -1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.866 2.956 -1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.063 3.686 -2.873 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.622 3.598 -3.108 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.394 2.848 -1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.367 4.429 -1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.034 5.398 -1.415 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.260 5.536 -1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.076 4.795 -0.042 1.00 0.00 H new ATOM 150 N ALA A 11 -0.646 2.292 1.010 1.00 0.00 N ATOM 151 CA ALA A 11 -1.838 1.552 1.338 1.00 0.00 C ATOM 152 C ALA A 11 -3.071 2.296 0.921 1.00 0.00 C ATOM 153 O ALA A 11 -3.112 3.535 0.934 1.00 0.00 O ATOM 154 CB ALA A 11 -1.931 1.177 2.833 1.00 0.00 C ATOM 0 H ALA A 11 -0.642 3.263 1.323 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.771 0.620 0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.852 0.622 3.012 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.075 0.560 3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.932 2.085 3.436 1.00 0.00 H new ATOM 159 N PHE A 12 -4.052 1.554 0.545 1.00 0.00 N ATOM 160 CA PHE A 12 -5.312 2.082 0.125 1.00 0.00 C ATOM 161 C PHE A 12 -6.379 1.509 1.039 1.00 0.00 C ATOM 162 O PHE A 12 -6.303 0.328 1.399 1.00 0.00 O ATOM 163 CB PHE A 12 -5.602 1.691 -1.334 1.00 0.00 C ATOM 164 CG PHE A 12 -4.540 2.117 -2.314 1.00 0.00 C ATOM 165 CD1 PHE A 12 -3.541 1.238 -2.694 1.00 0.00 C ATOM 166 CD2 PHE A 12 -4.540 3.388 -2.852 1.00 0.00 C ATOM 167 CE1 PHE A 12 -2.566 1.619 -3.589 1.00 0.00 C ATOM 168 CE2 PHE A 12 -3.565 3.776 -3.748 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.578 2.890 -4.118 1.00 0.00 C ATOM 0 H PHE A 12 -4.004 0.535 0.519 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.301 3.170 0.182 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.719 0.609 -1.391 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.553 2.131 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.526 0.239 -2.283 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.313 4.087 -2.568 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.793 0.921 -3.876 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.576 4.775 -4.159 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.816 3.191 -4.821 1.00 0.00 H new ATOM 179 N PRO A 13 -7.395 2.314 1.428 1.00 0.00 N ATOM 180 CA PRO A 13 -8.459 1.874 2.360 1.00 0.00 C ATOM 181 C PRO A 13 -9.297 0.714 1.805 1.00 0.00 C ATOM 182 O PRO A 13 -10.121 0.122 2.513 1.00 0.00 O ATOM 183 CB PRO A 13 -9.327 3.127 2.538 1.00 0.00 C ATOM 184 CG PRO A 13 -9.025 3.975 1.353 1.00 0.00 C ATOM 185 CD PRO A 13 -7.588 3.715 1.008 1.00 0.00 C ATOM 0 HA PRO A 13 -8.040 1.493 3.291 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.386 2.871 2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.086 3.645 3.466 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.678 3.723 0.517 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.187 5.029 1.577 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.398 3.847 -0.057 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.917 4.391 1.537 1.00 0.00 H new ATOM 193 N ASN A 14 -9.082 0.399 0.542 1.00 0.00 N ATOM 194 CA ASN A 14 -9.750 -0.714 -0.099 1.00 0.00 C ATOM 195 C ASN A 14 -9.128 -2.047 0.333 1.00 0.00 C ATOM 196 O ASN A 14 -9.729 -3.106 0.157 1.00 0.00 O ATOM 197 CB ASN A 14 -9.774 -0.570 -1.644 1.00 0.00 C ATOM 198 CG ASN A 14 -8.397 -0.461 -2.306 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.402 -1.000 -1.831 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.332 0.244 -3.403 1.00 0.00 N ATOM 0 H ASN A 14 -8.440 0.907 -0.066 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.789 -0.704 0.232 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.296 -1.429 -2.066 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.356 0.315 -1.902 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.440 0.356 -3.885 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.173 0.682 -3.778 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.580 -0.822 3.406 1.00 0.00 N HETATM 209 C WMH A 101 -1.514 -1.764 2.998 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.731 0.471 3.370 1.00 0.00 C HETATM 211 C2 WMH A 101 0.412 1.042 3.833 1.00 0.00 C HETATM 212 N1 WMH A 101 1.252 0.063 4.153 1.00 0.00 N HETATM 213 N2 WMH A 101 0.700 -1.076 3.914 1.00 0.00 N