USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -169:sc= -1.18 (180deg=-1.36) USER MOD Single : A 3 LYS NZ :NH3+ -165:sc= -0.155 (180deg=-0.569) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.610 -3.141 -1.480 1.00 0.00 N ATOM 2 CA GLY A 1 1.583 -2.648 -0.522 1.00 0.00 C ATOM 3 C GLY A 1 1.252 -3.059 0.900 1.00 0.00 C ATOM 4 O GLY A 1 0.224 -3.692 1.139 1.00 0.00 O ATOM 0 H3 GLY A 1 0.970 -2.999 -2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.571 -3.024 -0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.629 -1.561 -0.582 1.00 0.00 H new ATOM 8 N PRO A 2 2.109 -2.710 1.873 1.00 0.00 N ATOM 9 CA PRO A 2 1.883 -3.056 3.276 1.00 0.00 C ATOM 10 C PRO A 2 0.760 -2.224 3.903 1.00 0.00 C ATOM 11 O PRO A 2 -0.412 -2.579 3.788 1.00 0.00 O ATOM 12 CB PRO A 2 3.237 -2.767 3.932 1.00 0.00 C ATOM 13 CG PRO A 2 3.854 -1.710 3.081 1.00 0.00 C ATOM 14 CD PRO A 2 3.361 -1.954 1.679 1.00 0.00 C ATOM 0 HA PRO A 2 1.558 -4.088 3.406 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.114 -2.426 4.960 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.859 -3.661 3.966 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.568 -0.717 3.426 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.942 -1.761 3.125 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.185 -1.018 1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.084 -2.521 1.094 1.00 0.00 H new ATOM 22 N LYS A 3 1.111 -1.118 4.560 1.00 0.00 N ATOM 23 CA LYS A 3 0.116 -0.256 5.188 1.00 0.00 C ATOM 24 C LYS A 3 -0.359 0.827 4.224 1.00 0.00 C ATOM 25 O LYS A 3 0.169 1.939 4.218 1.00 0.00 O ATOM 26 CB LYS A 3 0.694 0.384 6.451 1.00 0.00 C ATOM 27 CG LYS A 3 -0.355 0.711 7.502 1.00 0.00 C ATOM 28 CD LYS A 3 0.285 1.124 8.817 1.00 0.00 C ATOM 29 CE LYS A 3 1.070 -0.019 9.440 1.00 0.00 C ATOM 30 NZ LYS A 3 0.304 -1.296 9.421 1.00 0.00 N ATOM 0 H LYS A 3 2.074 -0.801 4.670 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.742 -0.872 5.459 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.433 -0.290 6.884 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.219 1.299 6.177 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.996 1.515 7.140 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.993 -0.158 7.664 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.948 1.973 8.649 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.488 1.456 9.510 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.008 -0.151 8.901 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.326 0.235 10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.750 -1.978 10.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.674 -1.119 9.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.300 -1.684 8.456 1.00 0.00 H new ATOM 44 N GLY A 4 -1.359 0.499 3.411 1.00 0.00 N ATOM 45 CA GLY A 4 -1.883 1.461 2.458 1.00 0.00 C ATOM 46 C GLY A 4 -3.379 1.322 2.252 1.00 0.00 C ATOM 47 O GLY A 4 -4.089 0.819 3.123 1.00 0.00 O ATOM 0 H GLY A 4 -1.815 -0.413 3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.660 2.470 2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.375 1.334 1.502 1.00 0.00 H new ATOM 51 N ASP A 5 -3.860 1.775 1.097 1.00 0.00 N ATOM 52 CA ASP A 5 -5.283 1.705 0.780 1.00 0.00 C ATOM 53 C ASP A 5 -5.553 0.713 -0.350 1.00 0.00 C ATOM 54 O ASP A 5 -6.671 0.220 -0.497 1.00 0.00 O ATOM 55 CB ASP A 5 -5.807 3.088 0.391 1.00 0.00 C ATOM 56 CG ASP A 5 -7.313 3.106 0.216 1.00 0.00 C ATOM 57 OD1 ASP A 5 -8.008 3.636 1.109 1.00 0.00 O ATOM 58 OD2 ASP A 5 -7.798 2.592 -0.813 1.00 0.00 O ATOM 0 H ASP A 5 -3.285 2.194 0.366 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.806 1.357 1.671 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.524 3.810 1.157 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.332 3.406 -0.537 1.00 0.00 H new ATOM 63 N PHE A 6 -4.528 0.427 -1.149 1.00 0.00 N ATOM 64 CA PHE A 6 -4.667 -0.505 -2.263 1.00 0.00 C ATOM 65 C PHE A 6 -3.925 -1.810 -1.978 1.00 0.00 C ATOM 66 O PHE A 6 -2.731 -1.926 -2.252 1.00 0.00 O ATOM 67 CB PHE A 6 -4.136 0.127 -3.552 1.00 0.00 C ATOM 68 CG PHE A 6 -4.620 1.532 -3.776 1.00 0.00 C ATOM 69 CD1 PHE A 6 -5.938 1.777 -4.125 1.00 0.00 C ATOM 70 CD2 PHE A 6 -3.755 2.606 -3.639 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.386 3.069 -4.332 1.00 0.00 C ATOM 72 CE2 PHE A 6 -4.197 3.900 -3.845 1.00 0.00 C ATOM 73 CZ PHE A 6 -5.514 4.131 -4.192 1.00 0.00 C ATOM 0 H PHE A 6 -3.595 0.826 -1.046 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.726 -0.731 -2.386 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.046 0.127 -3.525 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.434 -0.491 -4.399 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.623 0.950 -4.237 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.724 2.430 -3.368 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.416 3.247 -4.603 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.513 4.729 -3.735 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.861 5.141 -4.354 1.00 0.00 H new ATOM 83 N PRO A 7 -4.626 -2.813 -1.417 1.00 0.00 N ATOM 84 CA PRO A 7 -4.029 -4.113 -1.091 1.00 0.00 C ATOM 85 C PRO A 7 -3.161 -4.664 -2.218 1.00 0.00 C ATOM 86 O PRO A 7 -3.643 -4.909 -3.324 1.00 0.00 O ATOM 87 CB PRO A 7 -5.249 -5.006 -0.870 1.00 0.00 C ATOM 88 CG PRO A 7 -6.304 -4.080 -0.373 1.00 0.00 C ATOM 89 CD PRO A 7 -6.057 -2.759 -1.053 1.00 0.00 C ATOM 0 HA PRO A 7 -3.360 -4.050 -0.233 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.555 -5.496 -1.794 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.039 -5.793 -0.146 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.298 -4.460 -0.609 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.252 -3.976 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.689 -2.637 -1.932 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.270 -1.921 -0.389 1.00 0.00 H new ATOM 97 N ASP A 8 -1.879 -4.864 -1.926 1.00 0.00 N ATOM 98 CA ASP A 8 -0.945 -5.393 -2.913 1.00 0.00 C ATOM 99 C ASP A 8 -0.054 -6.469 -2.292 1.00 0.00 C ATOM 100 O ASP A 8 0.124 -7.546 -2.861 1.00 0.00 O ATOM 101 CB ASP A 8 -0.092 -4.262 -3.507 1.00 0.00 C ATOM 102 CG ASP A 8 1.005 -3.788 -2.571 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.190 -4.001 -2.828 1.00 0.00 O ATOM 0 H ASP A 8 -1.464 -4.668 -1.015 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.520 -5.850 -3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.357 -4.605 -4.439 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.738 -3.420 -3.756 1.00 0.00 H new ATOM 108 N VAL A 9 0.497 -6.170 -1.118 1.00 0.00 N ATOM 109 CA VAL A 9 1.363 -7.109 -0.413 1.00 0.00 C ATOM 110 C VAL A 9 1.029 -7.137 1.076 1.00 0.00 C ATOM 111 O VAL A 9 1.901 -7.353 1.917 1.00 0.00 O ATOM 112 CB VAL A 9 2.855 -6.753 -0.588 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.741 -7.836 0.012 1.00 0.00 C ATOM 114 CG2 VAL A 9 3.192 -6.537 -2.057 1.00 0.00 C ATOM 0 H VAL A 9 0.358 -5.283 -0.635 1.00 0.00 H new ATOM 0 HA VAL A 9 1.186 -8.092 -0.849 1.00 0.00 H new ATOM 0 HB VAL A 9 3.045 -5.821 -0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.788 -7.565 -0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.525 -7.935 1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.545 -8.785 -0.487 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.248 -6.287 -2.155 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.981 -7.448 -2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.588 -5.720 -2.453 1.00 0.00 H new ATOM 124 N GLY A 10 -0.242 -6.914 1.393 1.00 0.00 N ATOM 125 CA GLY A 10 -0.673 -6.915 2.780 1.00 0.00 C ATOM 126 C GLY A 10 -1.983 -6.178 2.977 1.00 0.00 C ATOM 127 O GLY A 10 -3.052 -6.708 2.674 1.00 0.00 O ATOM 0 H GLY A 10 -0.982 -6.733 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.783 -7.944 3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.097 -6.453 3.398 1.00 0.00 H new ATOM 131 N ASP A 11 -1.901 -4.952 3.484 1.00 0.00 N ATOM 132 CA ASP A 11 -3.092 -4.142 3.718 1.00 0.00 C ATOM 133 C ASP A 11 -3.326 -3.183 2.555 1.00 0.00 C ATOM 134 O ASP A 11 -4.468 -2.879 2.209 1.00 0.00 O ATOM 135 CB ASP A 11 -2.962 -3.358 5.027 1.00 0.00 C ATOM 136 CG ASP A 11 -2.371 -4.190 6.148 1.00 0.00 C ATOM 137 OD1 ASP A 11 -3.030 -4.323 7.201 1.00 0.00 O ATOM 138 OD2 ASP A 11 -1.248 -4.710 5.974 1.00 0.00 O ATOM 0 H ASP A 11 -1.024 -4.498 3.740 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.948 -4.812 3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.336 -2.482 4.861 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.945 -2.995 5.328 1.00 0.00 H new ATOM 143 N GLY A 12 -2.237 -2.713 1.953 1.00 0.00 N ATOM 144 CA GLY A 12 -2.348 -1.798 0.832 1.00 0.00 C ATOM 145 C GLY A 12 -1.101 -0.958 0.634 1.00 0.00 C ATOM 146 O GLY A 12 -0.255 -0.870 1.524 1.00 0.00 O ATOM 0 H GLY A 12 -1.282 -2.949 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.546 -2.366 -0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.203 -1.140 0.989 1.00 0.00 H new ATOM 150 N ARG A 13 -0.990 -0.337 -0.537 1.00 0.00 N ATOM 151 CA ARG A 13 0.160 0.503 -0.852 1.00 0.00 C ATOM 152 C ARG A 13 -0.216 1.981 -0.789 1.00 0.00 C ATOM 153 O ARG A 13 -1.260 2.387 -1.299 1.00 0.00 O ATOM 154 CB ARG A 13 0.706 0.161 -2.241 1.00 0.00 C ATOM 155 CG ARG A 13 -0.254 0.494 -3.372 1.00 0.00 C ATOM 156 CD ARG A 13 -0.310 -0.620 -4.407 1.00 0.00 C ATOM 157 NE ARG A 13 -0.078 -0.122 -5.761 1.00 0.00 N ATOM 158 CZ ARG A 13 0.265 -0.897 -6.787 1.00 0.00 C ATOM 159 NH1 ARG A 13 0.418 -2.204 -6.619 1.00 0.00 N ATOM 160 NH2 ARG A 13 0.457 -0.362 -7.985 1.00 0.00 N ATOM 0 H ARG A 13 -1.683 -0.400 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 13 0.935 0.310 -0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.640 0.701 -2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.942 -0.902 -2.278 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.251 0.664 -2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.057 1.422 -3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.437 -1.376 -4.166 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.284 -1.108 -4.362 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.185 0.878 -5.930 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.273 -2.620 -5.699 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.681 -2.792 -7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.342 0.643 -8.119 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.720 -0.955 -8.772 1.00 0.00 H new ATOM 174 N ILE A 14 0.641 2.779 -0.161 1.00 0.00 N ATOM 175 CA ILE A 14 0.397 4.210 -0.031 1.00 0.00 C ATOM 176 C ILE A 14 0.911 4.971 -1.248 1.00 0.00 C ATOM 177 O ILE A 14 0.335 5.982 -1.649 1.00 0.00 O ATOM 178 CB ILE A 14 1.063 4.780 1.235 1.00 0.00 C ATOM 179 CG1 ILE A 14 2.540 4.385 1.283 1.00 0.00 C ATOM 180 CG2 ILE A 14 0.337 4.293 2.481 1.00 0.00 C ATOM 181 CD1 ILE A 14 3.349 5.186 2.279 1.00 0.00 C ATOM 0 H ILE A 14 1.510 2.459 0.266 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.683 4.340 0.044 1.00 0.00 H new ATOM 0 HB ILE A 14 0.999 5.868 1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.617 3.327 1.533 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.973 4.510 0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.820 4.704 3.367 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.702 4.621 2.448 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.373 3.204 2.521 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.386 4.851 2.258 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.304 6.243 2.018 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.941 5.041 3.279 1.00 0.00 H new ATOM 193 N LEU A 15 2.000 4.480 -1.831 1.00 0.00 N ATOM 194 CA LEU A 15 2.592 5.116 -3.002 1.00 0.00 C ATOM 195 C LEU A 15 2.258 4.339 -4.271 1.00 0.00 C ATOM 196 O LEU A 15 2.686 3.198 -4.444 1.00 0.00 O ATOM 197 CB LEU A 15 4.110 5.221 -2.839 1.00 0.00 C ATOM 198 CG LEU A 15 4.762 6.384 -3.589 1.00 0.00 C ATOM 199 CD1 LEU A 15 4.671 6.168 -5.091 1.00 0.00 C ATOM 200 CD2 LEU A 15 4.110 7.701 -3.197 1.00 0.00 C ATOM 0 H LEU A 15 2.490 3.644 -1.512 1.00 0.00 H new ATOM 0 HA LEU A 15 2.173 6.118 -3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.341 5.318 -1.778 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.562 4.290 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 15 5.816 6.426 -3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.140 7.005 -5.608 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.184 5.244 -5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.624 6.100 -5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.586 8.518 -3.740 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.049 7.670 -3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.227 7.860 -2.125 1.00 0.00 H new ATOM 212 N ALA A 16 1.492 4.967 -5.158 1.00 0.00 N ATOM 213 CA ALA A 16 1.101 4.336 -6.413 1.00 0.00 C ATOM 214 C ALA A 16 1.713 5.064 -7.605 1.00 0.00 C ATOM 215 O ALA A 16 1.024 5.786 -8.326 1.00 0.00 O ATOM 216 CB ALA A 16 -0.416 4.301 -6.534 1.00 0.00 C ATOM 0 H ALA A 16 1.130 5.912 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 16 1.478 3.313 -6.412 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.695 3.828 -7.475 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.834 3.732 -5.704 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.806 5.318 -6.510 1.00 0.00 H new ATOM 222 N GLY A 17 3.012 4.871 -7.805 1.00 0.00 N ATOM 223 CA GLY A 17 3.696 5.516 -8.910 1.00 0.00 C ATOM 224 C GLY A 17 4.455 6.755 -8.479 1.00 0.00 C ATOM 225 O GLY A 17 3.801 7.765 -8.142 1.00 0.00 O ATOM 226 OXT GLY A 17 5.703 6.716 -8.475 1.00 0.00 O ATOM 0 H GLY A 17 3.604 4.279 -7.222 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.389 4.809 -9.366 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.968 5.787 -9.675 1.00 0.00 H new TER 230 GLY A 17