USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 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+ -173:sc= -1.52 (180deg=-1.69) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.611 -3.153 -1.165 1.00 0.00 N ATOM 2 CA GLY A 1 1.574 -2.819 -0.131 1.00 0.00 C ATOM 3 C GLY A 1 1.119 -3.237 1.255 1.00 0.00 C ATOM 4 O GLY A 1 0.035 -3.799 1.411 1.00 0.00 O ATOM 0 H3 GLY A 1 1.022 -2.954 -2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.525 -3.302 -0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.752 -1.744 -0.141 1.00 0.00 H new ATOM 8 N PRO A 2 1.936 -2.974 2.290 1.00 0.00 N ATOM 9 CA PRO A 2 1.602 -3.333 3.668 1.00 0.00 C ATOM 10 C PRO A 2 0.541 -2.410 4.274 1.00 0.00 C ATOM 11 O PRO A 2 -0.652 -2.699 4.200 1.00 0.00 O ATOM 12 CB PRO A 2 2.939 -3.206 4.403 1.00 0.00 C ATOM 13 CG PRO A 2 3.730 -2.218 3.613 1.00 0.00 C ATOM 14 CD PRO A 2 3.249 -2.310 2.188 1.00 0.00 C ATOM 0 HA PRO A 2 1.165 -4.329 3.739 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.794 -2.864 5.428 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.451 -4.167 4.457 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.589 -1.210 4.004 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.796 -2.438 3.676 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.162 -1.323 1.733 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.939 -2.886 1.571 1.00 0.00 H new ATOM 22 N LYS A 3 0.973 -1.302 4.874 1.00 0.00 N ATOM 23 CA LYS A 3 0.046 -0.355 5.484 1.00 0.00 C ATOM 24 C LYS A 3 -0.392 0.708 4.480 1.00 0.00 C ATOM 25 O LYS A 3 0.191 1.790 4.412 1.00 0.00 O ATOM 26 CB LYS A 3 0.692 0.308 6.704 1.00 0.00 C ATOM 27 CG LYS A 3 -0.209 0.332 7.929 1.00 0.00 C ATOM 28 CD LYS A 3 0.371 -0.495 9.067 1.00 0.00 C ATOM 29 CE LYS A 3 0.541 -1.951 8.667 1.00 0.00 C ATOM 30 NZ LYS A 3 0.808 -2.824 9.844 1.00 0.00 N ATOM 0 H LYS A 3 1.956 -1.040 4.950 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.838 -0.906 5.805 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.613 -0.221 6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.970 1.330 6.447 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.347 1.361 8.260 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.194 -0.052 7.664 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.336 -0.083 9.363 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.284 -0.429 9.936 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.359 -2.295 8.157 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.363 -2.038 7.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.918 -3.809 9.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.681 -2.513 10.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.012 -2.761 10.511 1.00 0.00 H new ATOM 44 N GLY A 4 -1.421 0.392 3.700 1.00 0.00 N ATOM 45 CA GLY A 4 -1.917 1.331 2.711 1.00 0.00 C ATOM 46 C GLY A 4 -3.387 1.129 2.400 1.00 0.00 C ATOM 47 O GLY A 4 -4.050 0.294 3.015 1.00 0.00 O ATOM 0 H GLY A 4 -1.920 -0.497 3.735 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.762 2.348 3.071 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.338 1.226 1.794 1.00 0.00 H new ATOM 51 N ASP A 5 -3.898 1.896 1.441 1.00 0.00 N ATOM 52 CA ASP A 5 -5.300 1.799 1.048 1.00 0.00 C ATOM 53 C ASP A 5 -5.441 1.119 -0.310 1.00 0.00 C ATOM 54 O ASP A 5 -6.383 1.388 -1.056 1.00 0.00 O ATOM 55 CB ASP A 5 -5.935 3.190 1.003 1.00 0.00 C ATOM 56 CG ASP A 5 -5.637 4.003 2.248 1.00 0.00 C ATOM 57 OD1 ASP A 5 -5.520 5.241 2.134 1.00 0.00 O ATOM 58 OD2 ASP A 5 -5.522 3.401 3.336 1.00 0.00 O ATOM 0 H ASP A 5 -3.362 2.591 0.922 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.818 1.193 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.569 3.725 0.127 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.014 3.090 0.888 1.00 0.00 H new ATOM 63 N PHE A 6 -4.500 0.235 -0.624 1.00 0.00 N ATOM 64 CA PHE A 6 -4.518 -0.487 -1.891 1.00 0.00 C ATOM 65 C PHE A 6 -3.878 -1.865 -1.734 1.00 0.00 C ATOM 66 O PHE A 6 -2.677 -2.028 -1.951 1.00 0.00 O ATOM 67 CB PHE A 6 -3.780 0.311 -2.969 1.00 0.00 C ATOM 68 CG PHE A 6 -4.683 1.186 -3.792 1.00 0.00 C ATOM 69 CD1 PHE A 6 -5.148 2.391 -3.290 1.00 0.00 C ATOM 70 CD2 PHE A 6 -5.065 0.803 -5.068 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.977 3.198 -4.045 1.00 0.00 C ATOM 72 CE2 PHE A 6 -5.894 1.606 -5.828 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.351 2.805 -5.316 1.00 0.00 C ATOM 0 H PHE A 6 -3.714 0.001 -0.017 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.557 -0.617 -2.195 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.020 0.932 -2.494 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.258 -0.382 -3.629 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.859 2.703 -2.297 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.711 -0.133 -5.473 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.332 4.135 -3.642 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.184 1.297 -6.821 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.999 3.434 -5.908 1.00 0.00 H new ATOM 83 N PRO A 7 -4.675 -2.877 -1.349 1.00 0.00 N ATOM 84 CA PRO A 7 -4.182 -4.244 -1.156 1.00 0.00 C ATOM 85 C PRO A 7 -3.243 -4.695 -2.272 1.00 0.00 C ATOM 86 O PRO A 7 -3.680 -4.976 -3.388 1.00 0.00 O ATOM 87 CB PRO A 7 -5.464 -5.073 -1.165 1.00 0.00 C ATOM 88 CG PRO A 7 -6.504 -4.156 -0.620 1.00 0.00 C ATOM 89 CD PRO A 7 -6.120 -2.768 -1.066 1.00 0.00 C ATOM 0 HA PRO A 7 -3.593 -4.343 -0.244 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.715 -5.404 -2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.363 -5.968 -0.551 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.493 -4.424 -0.992 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.545 -4.217 0.467 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.679 -2.463 -1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.321 -2.029 -0.291 1.00 0.00 H new ATOM 97 N ASP A 8 -1.952 -4.763 -1.961 1.00 0.00 N ATOM 98 CA ASP A 8 -0.952 -5.181 -2.936 1.00 0.00 C ATOM 99 C ASP A 8 -0.100 -6.324 -2.387 1.00 0.00 C ATOM 100 O ASP A 8 0.153 -7.310 -3.079 1.00 0.00 O ATOM 101 CB ASP A 8 -0.067 -3.992 -3.335 1.00 0.00 C ATOM 102 CG ASP A 8 1.016 -3.683 -2.315 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.199 -3.913 -2.564 1.00 0.00 O ATOM 0 H ASP A 8 -1.575 -4.534 -1.042 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.470 -5.543 -3.824 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.399 -4.201 -4.298 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.693 -3.110 -3.469 1.00 0.00 H new ATOM 108 N VAL A 9 0.335 -6.184 -1.139 1.00 0.00 N ATOM 109 CA VAL A 9 1.155 -7.203 -0.494 1.00 0.00 C ATOM 110 C VAL A 9 1.021 -7.129 1.025 1.00 0.00 C ATOM 111 O VAL A 9 2.004 -6.926 1.739 1.00 0.00 O ATOM 112 CB VAL A 9 2.641 -7.060 -0.882 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.465 -8.187 -0.275 1.00 0.00 C ATOM 114 CG2 VAL A 9 2.800 -7.032 -2.394 1.00 0.00 C ATOM 0 H VAL A 9 0.133 -5.374 -0.554 1.00 0.00 H new ATOM 0 HA VAL A 9 0.794 -8.171 -0.841 1.00 0.00 H new ATOM 0 HB VAL A 9 3.009 -6.115 -0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.510 -8.068 -0.560 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.380 -8.156 0.811 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.096 -9.145 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.855 -6.931 -2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.413 -7.959 -2.818 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.246 -6.187 -2.803 1.00 0.00 H new ATOM 124 N GLY A 10 -0.205 -7.292 1.512 1.00 0.00 N ATOM 125 CA GLY A 10 -0.450 -7.240 2.941 1.00 0.00 C ATOM 126 C GLY A 10 -1.786 -6.606 3.275 1.00 0.00 C ATOM 127 O GLY A 10 -2.826 -7.261 3.202 1.00 0.00 O ATOM 0 H GLY A 10 -1.034 -7.459 0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.418 -8.250 3.349 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.348 -6.675 3.424 1.00 0.00 H new ATOM 131 N ASP A 11 -1.759 -5.329 3.640 1.00 0.00 N ATOM 132 CA ASP A 11 -2.978 -4.606 3.984 1.00 0.00 C ATOM 133 C ASP A 11 -3.324 -3.585 2.904 1.00 0.00 C ATOM 134 O ASP A 11 -4.497 -3.303 2.657 1.00 0.00 O ATOM 135 CB ASP A 11 -2.819 -3.907 5.336 1.00 0.00 C ATOM 136 CG ASP A 11 -4.035 -4.082 6.224 1.00 0.00 C ATOM 137 OD1 ASP A 11 -5.149 -4.242 5.681 1.00 0.00 O ATOM 138 OD2 ASP A 11 -3.875 -4.061 7.462 1.00 0.00 O ATOM 0 H ASP A 11 -0.906 -4.773 3.705 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.793 -5.326 4.053 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.941 -4.303 5.845 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.641 -2.844 5.174 1.00 0.00 H new ATOM 143 N GLY A 12 -2.297 -3.037 2.264 1.00 0.00 N ATOM 144 CA GLY A 12 -2.513 -2.056 1.218 1.00 0.00 C ATOM 145 C GLY A 12 -1.316 -1.149 1.009 1.00 0.00 C ATOM 146 O GLY A 12 -0.423 -1.084 1.854 1.00 0.00 O ATOM 0 H GLY A 12 -1.318 -3.255 2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.741 -2.571 0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.384 -1.450 1.468 1.00 0.00 H new ATOM 150 N ARG A 13 -1.297 -0.447 -0.119 1.00 0.00 N ATOM 151 CA ARG A 13 -0.202 0.462 -0.440 1.00 0.00 C ATOM 152 C ARG A 13 -0.696 1.904 -0.513 1.00 0.00 C ATOM 153 O ARG A 13 -1.897 2.163 -0.439 1.00 0.00 O ATOM 154 CB ARG A 13 0.443 0.065 -1.770 1.00 0.00 C ATOM 155 CG ARG A 13 1.949 0.266 -1.801 1.00 0.00 C ATOM 156 CD ARG A 13 2.604 -0.595 -2.868 1.00 0.00 C ATOM 157 NE ARG A 13 2.659 0.083 -4.162 1.00 0.00 N ATOM 158 CZ ARG A 13 3.577 0.990 -4.486 1.00 0.00 C ATOM 159 NH1 ARG A 13 4.518 1.334 -3.614 1.00 0.00 N ATOM 160 NH2 ARG A 13 3.556 1.555 -5.685 1.00 0.00 N ATOM 0 H ARG A 13 -2.029 -0.490 -0.828 1.00 0.00 H new ATOM 0 HA ARG A 13 0.542 0.391 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.221 -0.983 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.009 0.648 -2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.173 1.316 -1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.370 0.021 -0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.614 -0.857 -2.553 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.050 -1.528 -2.971 1.00 0.00 H new ATOM 0 HE ARG A 13 1.952 -0.153 -4.858 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.540 0.902 -2.690 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.219 2.030 -3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.836 1.294 -6.359 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.260 2.250 -5.934 1.00 0.00 H new ATOM 174 N ILE A 14 0.238 2.838 -0.659 1.00 0.00 N ATOM 175 CA ILE A 14 -0.102 4.253 -0.743 1.00 0.00 C ATOM 176 C ILE A 14 0.811 4.982 -1.724 1.00 0.00 C ATOM 177 O ILE A 14 1.065 6.177 -1.578 1.00 0.00 O ATOM 178 CB ILE A 14 -0.008 4.942 0.633 1.00 0.00 C ATOM 179 CG1 ILE A 14 1.385 4.742 1.239 1.00 0.00 C ATOM 180 CG2 ILE A 14 -1.087 4.416 1.568 1.00 0.00 C ATOM 181 CD1 ILE A 14 1.645 3.333 1.730 1.00 0.00 C ATOM 0 H ILE A 14 1.237 2.640 -0.722 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.131 4.306 -1.097 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.169 6.011 0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.136 5.000 0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.511 5.435 2.071 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.005 4.914 2.534 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.069 4.615 1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.961 3.342 1.701 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.651 3.272 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.919 3.077 2.501 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.553 2.635 0.898 1.00 0.00 H new ATOM 193 N LEU A 15 1.300 4.255 -2.723 1.00 0.00 N ATOM 194 CA LEU A 15 2.185 4.835 -3.728 1.00 0.00 C ATOM 195 C LEU A 15 1.665 4.555 -5.135 1.00 0.00 C ATOM 196 O LEU A 15 0.815 3.687 -5.332 1.00 0.00 O ATOM 197 CB LEU A 15 3.603 4.278 -3.571 1.00 0.00 C ATOM 198 CG LEU A 15 4.604 5.225 -2.904 1.00 0.00 C ATOM 199 CD1 LEU A 15 4.605 6.578 -3.600 1.00 0.00 C ATOM 200 CD2 LEU A 15 4.284 5.382 -1.425 1.00 0.00 C ATOM 0 H LEU A 15 1.099 3.264 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 15 2.209 5.914 -3.578 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.553 3.359 -2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.982 4.010 -4.557 1.00 0.00 H new ATOM 0 HG LEU A 15 5.601 4.793 -2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.322 7.238 -3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.884 6.449 -4.646 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.609 7.018 -3.541 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.005 6.058 -0.966 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.280 5.791 -1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.337 4.409 -0.936 1.00 0.00 H new ATOM 212 N ALA A 16 2.182 5.297 -6.109 1.00 0.00 N ATOM 213 CA ALA A 16 1.770 5.129 -7.498 1.00 0.00 C ATOM 214 C ALA A 16 2.965 5.220 -8.440 1.00 0.00 C ATOM 215 O ALA A 16 3.347 4.235 -9.071 1.00 0.00 O ATOM 216 CB ALA A 16 0.724 6.170 -7.867 1.00 0.00 C ATOM 0 H ALA A 16 2.886 6.020 -5.962 1.00 0.00 H new ATOM 0 HA ALA A 16 1.332 4.136 -7.604 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.425 6.033 -8.906 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.147 6.056 -7.221 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.143 7.168 -7.738 1.00 0.00 H new ATOM 222 N GLY A 17 3.552 6.409 -8.531 1.00 0.00 N ATOM 223 CA GLY A 17 4.697 6.607 -9.399 1.00 0.00 C ATOM 224 C GLY A 17 5.544 7.792 -8.981 1.00 0.00 C ATOM 225 O GLY A 17 5.298 8.342 -7.886 1.00 0.00 O ATOM 226 OXT GLY A 17 6.455 8.172 -9.748 1.00 0.00 O ATOM 0 H GLY A 17 3.255 7.239 -8.018 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.311 5.706 -9.396 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.352 6.754 -10.422 1.00 0.00 H new TER 230 GLY A 17