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+ 166:sc= -0.251 (180deg=-0.356) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.749 K(o=-1,f=-6!) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.0421 (180deg=-0.293) USER MOD Single : A 6 SER OG : rot 170:sc= -0.937 USER MOD Single : A 7 ASN : amide:sc= -1.23 K(o=-1.2,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.739 -2.015 0.406 1.00 0.00 N ATOM 2 CA GLY A 1 -6.966 -3.193 0.700 1.00 0.00 C ATOM 3 C GLY A 1 -5.702 -3.278 -0.109 1.00 0.00 C ATOM 4 O GLY A 1 -5.105 -4.352 -0.230 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.695 -2.119 0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.714 -3.201 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.574 -4.078 0.510 1.00 0.00 H new ATOM 8 N LYS A 2 -5.295 -2.174 -0.687 1.00 0.00 N ATOM 9 CA LYS A 2 -4.077 -2.153 -1.454 1.00 0.00 C ATOM 10 C LYS A 2 -2.939 -1.743 -0.523 1.00 0.00 C ATOM 11 O LYS A 2 -2.859 -0.593 -0.089 1.00 0.00 O ATOM 12 CB LYS A 2 -4.221 -1.202 -2.672 1.00 0.00 C ATOM 13 CG LYS A 2 -3.147 -1.319 -3.773 1.00 0.00 C ATOM 14 CD LYS A 2 -1.783 -0.762 -3.375 1.00 0.00 C ATOM 15 CE LYS A 2 -0.764 -0.957 -4.490 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.185 -0.315 -5.749 1.00 0.00 N ATOM 0 H LYS A 2 -5.788 -1.282 -0.640 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.857 -3.140 -1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.196 -1.378 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.221 -0.176 -2.304 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.034 -2.368 -4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.496 -0.795 -4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.874 0.299 -3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.435 -1.258 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.196 -0.546 -4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.614 -2.023 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.376 -0.265 -6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.947 -0.873 -6.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.530 0.646 -5.550 1.00 0.00 H new ATOM 30 N ALA A 3 -2.122 -2.703 -0.171 1.00 0.00 N ATOM 31 CA ALA A 3 -0.984 -2.506 0.701 1.00 0.00 C ATOM 32 C ALA A 3 0.244 -3.162 0.157 1.00 0.00 C ATOM 33 O ALA A 3 0.205 -4.307 -0.284 1.00 0.00 O ATOM 34 CB ALA A 3 -1.286 -3.000 2.115 1.00 0.00 C ATOM 0 H ALA A 3 -2.229 -3.667 -0.488 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.790 -1.434 0.750 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.415 -2.840 2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.135 -2.449 2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.524 -4.063 2.086 1.00 0.00 H new ATOM 39 N LEU A 4 1.319 -2.440 0.158 1.00 0.00 N ATOM 40 CA LEU A 4 2.589 -2.935 -0.318 1.00 0.00 C ATOM 41 C LEU A 4 3.633 -2.665 0.735 1.00 0.00 C ATOM 42 O LEU A 4 3.539 -1.664 1.457 1.00 0.00 O ATOM 43 CB LEU A 4 2.995 -2.340 -1.711 1.00 0.00 C ATOM 44 CG LEU A 4 3.242 -0.811 -1.845 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.788 -0.498 -3.224 1.00 0.00 C ATOM 46 CD2 LEU A 4 1.971 -0.016 -1.643 1.00 0.00 C ATOM 0 H LEU A 4 1.349 -1.477 0.492 1.00 0.00 H new ATOM 0 HA LEU A 4 2.503 -4.009 -0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.905 -2.848 -2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.214 -2.609 -2.422 1.00 0.00 H new ATOM 0 HG LEU A 4 3.957 -0.529 -1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.959 0.575 -3.313 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.728 -1.029 -3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.070 -0.814 -3.980 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.187 1.048 -1.745 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.235 -0.310 -2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.574 -0.212 -0.647 1.00 0.00 H new ATOM 58 N PHE A 5 4.580 -3.562 0.878 1.00 0.00 N ATOM 59 CA PHE A 5 5.603 -3.422 1.899 1.00 0.00 C ATOM 60 C PHE A 5 6.852 -2.753 1.361 1.00 0.00 C ATOM 61 O PHE A 5 7.760 -2.415 2.121 1.00 0.00 O ATOM 62 CB PHE A 5 5.922 -4.766 2.595 1.00 0.00 C ATOM 63 CG PHE A 5 6.394 -5.868 1.683 1.00 0.00 C ATOM 64 CD1 PHE A 5 7.734 -5.995 1.363 1.00 0.00 C ATOM 65 CD2 PHE A 5 5.497 -6.786 1.164 1.00 0.00 C ATOM 66 CE1 PHE A 5 8.173 -7.009 0.537 1.00 0.00 C ATOM 67 CE2 PHE A 5 5.926 -7.804 0.334 1.00 0.00 C ATOM 68 CZ PHE A 5 7.267 -7.916 0.022 1.00 0.00 C ATOM 0 H PHE A 5 4.667 -4.399 0.302 1.00 0.00 H new ATOM 0 HA PHE A 5 5.193 -2.763 2.664 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.686 -4.591 3.352 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.028 -5.107 3.117 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.447 -5.290 1.766 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.449 -6.705 1.411 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.222 -7.094 0.294 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.215 -8.510 -0.070 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.607 -8.712 -0.624 1.00 0.00 H new ATOM 78 N SER A 6 6.899 -2.570 0.064 1.00 0.00 N ATOM 79 CA SER A 6 7.999 -1.893 -0.560 1.00 0.00 C ATOM 80 C SER A 6 7.954 -0.411 -0.233 1.00 0.00 C ATOM 81 O SER A 6 6.901 0.219 -0.358 1.00 0.00 O ATOM 82 CB SER A 6 7.936 -2.118 -2.056 1.00 0.00 C ATOM 83 OG SER A 6 6.622 -1.872 -2.542 1.00 0.00 O ATOM 0 H SER A 6 6.177 -2.886 -0.583 1.00 0.00 H new ATOM 0 HA SER A 6 8.940 -2.292 -0.181 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.645 -1.460 -2.559 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.230 -3.141 -2.288 1.00 0.00 H new ATOM 0 HG SER A 6 6.632 -1.863 -3.522 1.00 0.00 H new ATOM 89 N ASN A 7 9.081 0.119 0.188 1.00 0.00 N ATOM 90 CA ASN A 7 9.214 1.526 0.581 1.00 0.00 C ATOM 91 C ASN A 7 9.028 2.432 -0.643 1.00 0.00 C ATOM 92 O ASN A 7 9.677 2.209 -1.674 1.00 0.00 O ATOM 93 CB ASN A 7 10.604 1.751 1.226 1.00 0.00 C ATOM 94 CG ASN A 7 10.866 3.183 1.698 1.00 0.00 C ATOM 95 OD1 ASN A 7 9.956 3.919 2.067 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.109 3.580 1.694 1.00 0.00 N ATOM 0 H ASN A 7 9.948 -0.412 0.272 1.00 0.00 H new ATOM 0 HA ASN A 7 8.444 1.777 1.310 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.708 1.078 2.077 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.373 1.474 0.505 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.344 4.523 2.003 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.846 2.947 1.382 1.00 0.00 H new ATOM 103 N PRO A 8 8.144 3.452 -0.579 1.00 0.00 N ATOM 104 CA PRO A 8 7.346 3.779 0.605 1.00 0.00 C ATOM 105 C PRO A 8 6.012 3.010 0.672 1.00 0.00 C ATOM 106 O PRO A 8 5.247 2.977 -0.316 1.00 0.00 O ATOM 107 CB PRO A 8 7.078 5.272 0.445 1.00 0.00 C ATOM 108 CG PRO A 8 7.264 5.583 -1.010 1.00 0.00 C ATOM 109 CD PRO A 8 7.859 4.366 -1.680 1.00 0.00 C ATOM 0 HA PRO A 8 7.869 3.508 1.522 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.068 5.522 0.769 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.764 5.857 1.058 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.309 5.841 -1.469 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.920 6.444 -1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.163 3.925 -2.394 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.764 4.618 -2.232 1.00 0.00 H new ATOM 117 N PRO A 9 5.696 2.405 1.829 1.00 0.00 N ATOM 118 CA PRO A 9 4.484 1.624 1.993 1.00 0.00 C ATOM 119 C PRO A 9 3.261 2.514 2.162 1.00 0.00 C ATOM 120 O PRO A 9 3.082 3.166 3.202 1.00 0.00 O ATOM 121 CB PRO A 9 4.721 0.814 3.280 1.00 0.00 C ATOM 122 CG PRO A 9 6.106 1.155 3.730 1.00 0.00 C ATOM 123 CD PRO A 9 6.468 2.450 3.075 1.00 0.00 C ATOM 0 HA PRO A 9 4.290 1.000 1.121 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.988 1.071 4.044 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.624 -0.255 3.092 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.148 1.246 4.815 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.808 0.370 3.448 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.194 3.306 3.691 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.539 2.523 2.886 1.00 0.00 H new ATOM 131 N ILE A 10 2.467 2.589 1.145 1.00 0.00 N ATOM 132 CA ILE A 10 1.251 3.350 1.196 1.00 0.00 C ATOM 133 C ILE A 10 0.090 2.375 1.186 1.00 0.00 C ATOM 134 O ILE A 10 0.151 1.340 0.514 1.00 0.00 O ATOM 135 CB ILE A 10 1.158 4.366 0.012 1.00 0.00 C ATOM 136 CG1 ILE A 10 -0.135 5.196 0.084 1.00 0.00 C ATOM 137 CG2 ILE A 10 1.290 3.665 -1.342 1.00 0.00 C ATOM 138 CD1 ILE A 10 -0.243 6.260 -0.992 1.00 0.00 C ATOM 0 H ILE A 10 2.638 2.126 0.252 1.00 0.00 H new ATOM 0 HA ILE A 10 1.226 3.947 2.108 1.00 0.00 H new ATOM 0 HB ILE A 10 1.998 5.053 0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.991 4.525 0.005 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.194 5.674 1.062 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.221 4.402 -2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.254 3.159 -1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.490 2.933 -1.453 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.181 6.802 -0.875 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.592 6.955 -0.901 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.217 5.788 -1.974 1.00 0.00 H new ATOM 150 N ALA A 11 -0.918 2.638 1.970 1.00 0.00 N ATOM 151 CA ALA A 11 -2.028 1.744 2.033 1.00 0.00 C ATOM 152 C ALA A 11 -3.285 2.434 1.674 1.00 0.00 C ATOM 153 O ALA A 11 -3.476 3.619 1.979 1.00 0.00 O ATOM 154 CB ALA A 11 -2.147 1.042 3.385 1.00 0.00 C ATOM 0 H ALA A 11 -0.989 3.460 2.569 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.843 0.962 1.296 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.009 0.375 3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.243 0.464 3.576 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.274 1.786 4.171 1.00 0.00 H new ATOM 159 N PHE A 12 -4.110 1.738 0.992 1.00 0.00 N ATOM 160 CA PHE A 12 -5.351 2.255 0.552 1.00 0.00 C ATOM 161 C PHE A 12 -6.471 1.483 1.216 1.00 0.00 C ATOM 162 O PHE A 12 -6.356 0.264 1.398 1.00 0.00 O ATOM 163 CB PHE A 12 -5.455 2.169 -0.967 1.00 0.00 C ATOM 164 CG PHE A 12 -4.397 2.928 -1.708 1.00 0.00 C ATOM 165 CD1 PHE A 12 -3.165 2.353 -1.974 1.00 0.00 C ATOM 166 CD2 PHE A 12 -4.638 4.208 -2.150 1.00 0.00 C ATOM 167 CE1 PHE A 12 -2.199 3.043 -2.665 1.00 0.00 C ATOM 168 CE2 PHE A 12 -3.679 4.903 -2.837 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.455 4.321 -3.097 1.00 0.00 C ATOM 0 H PHE A 12 -3.940 0.771 0.716 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.429 3.306 0.830 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.406 1.121 -1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.433 2.542 -1.273 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.961 1.349 -1.633 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.594 4.670 -1.953 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.243 2.583 -2.867 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.881 5.908 -3.176 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.700 4.870 -3.639 1.00 0.00 H new ATOM 179 N PRO A 13 -7.560 2.175 1.601 1.00 0.00 N ATOM 180 CA PRO A 13 -8.725 1.581 2.306 1.00 0.00 C ATOM 181 C PRO A 13 -9.356 0.381 1.572 1.00 0.00 C ATOM 182 O PRO A 13 -10.051 -0.444 2.185 1.00 0.00 O ATOM 183 CB PRO A 13 -9.732 2.748 2.365 1.00 0.00 C ATOM 184 CG PRO A 13 -9.235 3.730 1.365 1.00 0.00 C ATOM 185 CD PRO A 13 -7.754 3.615 1.402 1.00 0.00 C ATOM 0 HA PRO A 13 -8.430 1.179 3.275 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.740 2.413 2.123 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.773 3.185 3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.622 3.508 0.370 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.557 4.741 1.614 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.295 3.964 0.477 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.320 4.200 2.213 1.00 0.00 H new ATOM 193 N ASN A 14 -9.081 0.266 0.284 1.00 0.00 N ATOM 194 CA ASN A 14 -9.623 -0.810 -0.539 1.00 0.00 C ATOM 195 C ASN A 14 -8.835 -2.099 -0.327 1.00 0.00 C ATOM 196 O ASN A 14 -9.202 -3.139 -0.847 1.00 0.00 O ATOM 197 CB ASN A 14 -9.621 -0.427 -2.043 1.00 0.00 C ATOM 198 CG ASN A 14 -8.227 -0.306 -2.647 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.270 -0.006 -1.956 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.111 -0.521 -3.933 1.00 0.00 N ATOM 0 H ASN A 14 -8.477 0.913 -0.223 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.656 -0.972 -0.230 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.184 -1.176 -2.600 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.144 0.521 -2.167 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.200 -0.439 -4.384 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.932 -0.771 -4.484 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.849 -1.084 3.510 1.00 0.00 N HETATM 209 C WMH A 101 -1.847 -1.929 3.017 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.949 0.207 3.715 1.00 0.00 C HETATM 211 C2 WMH A 101 0.249 0.649 4.167 1.00 0.00 C HETATM 212 N1 WMH A 101 1.072 -0.382 4.236 1.00 0.00 N HETATM 213 N2 WMH A 101 0.459 -1.449 3.853 1.00 0.00 N