USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=0 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+ 180:sc= -1.14 (180deg=-1.14) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.995 -3.089 -1.012 1.00 0.00 N ATOM 2 CA GLY A 1 1.908 -2.854 0.094 1.00 0.00 C ATOM 3 C GLY A 1 1.300 -3.208 1.438 1.00 0.00 C ATOM 4 O GLY A 1 0.206 -3.769 1.498 1.00 0.00 O ATOM 0 H3 GLY A 1 1.459 -2.831 -1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.814 -3.441 -0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.205 -1.805 0.099 1.00 0.00 H new ATOM 8 N PRO A 2 1.995 -2.893 2.545 1.00 0.00 N ATOM 9 CA PRO A 2 1.505 -3.191 3.891 1.00 0.00 C ATOM 10 C PRO A 2 0.380 -2.246 4.329 1.00 0.00 C ATOM 11 O PRO A 2 -0.789 -2.504 4.049 1.00 0.00 O ATOM 12 CB PRO A 2 2.753 -3.026 4.763 1.00 0.00 C ATOM 13 CG PRO A 2 3.605 -2.044 4.032 1.00 0.00 C ATOM 14 CD PRO A 2 3.312 -2.227 2.565 1.00 0.00 C ATOM 0 HA PRO A 2 1.060 -4.184 3.960 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.495 -2.662 5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.270 -3.976 4.896 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.380 -1.025 4.348 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.661 -2.216 4.241 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.284 -1.272 2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.074 -2.835 2.078 1.00 0.00 H new ATOM 22 N LYS A 3 0.726 -1.157 5.014 1.00 0.00 N ATOM 23 CA LYS A 3 -0.275 -0.201 5.475 1.00 0.00 C ATOM 24 C LYS A 3 -0.518 0.888 4.433 1.00 0.00 C ATOM 25 O LYS A 3 0.096 1.954 4.481 1.00 0.00 O ATOM 26 CB LYS A 3 0.163 0.429 6.799 1.00 0.00 C ATOM 27 CG LYS A 3 -0.963 0.556 7.813 1.00 0.00 C ATOM 28 CD LYS A 3 -0.433 0.909 9.193 1.00 0.00 C ATOM 29 CE LYS A 3 -0.147 2.397 9.317 1.00 0.00 C ATOM 30 NZ LYS A 3 -0.023 2.824 10.738 1.00 0.00 N ATOM 0 H LYS A 3 1.686 -0.917 5.260 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.209 -0.741 5.628 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.964 -0.172 7.231 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.577 1.418 6.602 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.665 1.323 7.485 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.516 -0.382 7.863 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.160 0.613 9.950 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.479 0.345 9.389 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.774 2.635 8.785 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.947 2.961 8.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.172 3.845 10.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.911 2.621 11.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.757 2.305 11.190 1.00 0.00 H new ATOM 44 N GLY A 4 -1.421 0.615 3.495 1.00 0.00 N ATOM 45 CA GLY A 4 -1.729 1.585 2.461 1.00 0.00 C ATOM 46 C GLY A 4 -3.216 1.676 2.176 1.00 0.00 C ATOM 47 O GLY A 4 -4.037 1.534 3.081 1.00 0.00 O ATOM 0 H GLY A 4 -1.943 -0.259 3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.360 2.565 2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.202 1.315 1.546 1.00 0.00 H new ATOM 51 N ASP A 5 -3.563 1.920 0.916 1.00 0.00 N ATOM 52 CA ASP A 5 -4.963 2.037 0.519 1.00 0.00 C ATOM 53 C ASP A 5 -5.346 0.974 -0.510 1.00 0.00 C ATOM 54 O ASP A 5 -6.515 0.605 -0.624 1.00 0.00 O ATOM 55 CB ASP A 5 -5.235 3.431 -0.049 1.00 0.00 C ATOM 56 CG ASP A 5 -5.677 4.413 1.018 1.00 0.00 C ATOM 57 OD1 ASP A 5 -5.291 4.229 2.191 1.00 0.00 O ATOM 58 OD2 ASP A 5 -6.409 5.367 0.680 1.00 0.00 O ATOM 0 H ASP A 5 -2.896 2.040 0.154 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.574 1.881 1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.333 3.806 -0.533 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.004 3.363 -0.818 1.00 0.00 H new ATOM 63 N PHE A 6 -4.362 0.488 -1.260 1.00 0.00 N ATOM 64 CA PHE A 6 -4.611 -0.528 -2.279 1.00 0.00 C ATOM 65 C PHE A 6 -3.829 -1.808 -1.981 1.00 0.00 C ATOM 66 O PHE A 6 -2.613 -1.856 -2.165 1.00 0.00 O ATOM 67 CB PHE A 6 -4.228 0.005 -3.661 1.00 0.00 C ATOM 68 CG PHE A 6 -5.379 0.620 -4.407 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.146 1.616 -3.824 1.00 0.00 C ATOM 70 CD2 PHE A 6 -5.692 0.201 -5.690 1.00 0.00 C ATOM 71 CE1 PHE A 6 -7.205 2.183 -4.507 1.00 0.00 C ATOM 72 CE2 PHE A 6 -6.750 0.765 -6.378 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.507 1.757 -5.786 1.00 0.00 C ATOM 0 H PHE A 6 -3.388 0.779 -1.183 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.675 -0.764 -2.267 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.439 0.749 -3.549 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.815 -0.811 -4.255 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.913 1.953 -2.825 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.103 -0.574 -6.157 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.796 2.958 -4.042 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.984 0.430 -7.378 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.334 2.199 -6.322 1.00 0.00 H new ATOM 83 N PRO A 7 -4.519 -2.868 -1.517 1.00 0.00 N ATOM 84 CA PRO A 7 -3.880 -4.150 -1.197 1.00 0.00 C ATOM 85 C PRO A 7 -2.920 -4.617 -2.287 1.00 0.00 C ATOM 86 O PRO A 7 -3.339 -4.947 -3.396 1.00 0.00 O ATOM 87 CB PRO A 7 -5.065 -5.109 -1.083 1.00 0.00 C ATOM 88 CG PRO A 7 -6.199 -4.252 -0.641 1.00 0.00 C ATOM 89 CD PRO A 7 -5.975 -2.903 -1.270 1.00 0.00 C ATOM 0 HA PRO A 7 -3.270 -4.087 -0.296 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.280 -5.590 -2.038 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.865 -5.903 -0.364 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.153 -4.675 -0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.228 -4.175 0.446 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.541 -2.794 -2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.288 -2.096 -0.608 1.00 0.00 H new ATOM 97 N ASP A 8 -1.630 -4.644 -1.962 1.00 0.00 N ATOM 98 CA ASP A 8 -0.612 -5.075 -2.914 1.00 0.00 C ATOM 99 C ASP A 8 0.125 -6.310 -2.400 1.00 0.00 C ATOM 100 O ASP A 8 0.340 -7.271 -3.139 1.00 0.00 O ATOM 101 CB ASP A 8 0.375 -3.935 -3.196 1.00 0.00 C ATOM 102 CG ASP A 8 1.403 -3.746 -2.093 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.548 -4.181 -2.217 1.00 0.00 O ATOM 0 H ASP A 8 -1.266 -4.373 -1.048 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.108 -5.341 -3.847 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.892 -4.134 -4.135 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.181 -3.007 -3.329 1.00 0.00 H new ATOM 108 N VAL A 9 0.505 -6.277 -1.127 1.00 0.00 N ATOM 109 CA VAL A 9 1.212 -7.393 -0.507 1.00 0.00 C ATOM 110 C VAL A 9 1.003 -7.393 1.006 1.00 0.00 C ATOM 111 O VAL A 9 1.962 -7.398 1.778 1.00 0.00 O ATOM 112 CB VAL A 9 2.723 -7.347 -0.815 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.432 -8.553 -0.215 1.00 0.00 C ATOM 114 CG2 VAL A 9 2.961 -7.278 -2.316 1.00 0.00 C ATOM 0 H VAL A 9 0.335 -5.488 -0.503 1.00 0.00 H new ATOM 0 HA VAL A 9 0.799 -8.309 -0.929 1.00 0.00 H new ATOM 0 HB VAL A 9 3.137 -6.447 -0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.496 -8.501 -0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.293 -8.556 0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.015 -9.467 -0.637 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.033 -7.246 -2.513 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.530 -8.158 -2.794 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.491 -6.380 -2.718 1.00 0.00 H new ATOM 124 N GLY A 10 -0.259 -7.386 1.420 1.00 0.00 N ATOM 125 CA GLY A 10 -0.579 -7.383 2.835 1.00 0.00 C ATOM 126 C GLY A 10 -1.897 -6.695 3.126 1.00 0.00 C ATOM 127 O GLY A 10 -2.936 -7.347 3.233 1.00 0.00 O ATOM 0 H GLY A 10 -1.068 -7.382 0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.620 -8.410 3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.218 -6.883 3.384 1.00 0.00 H new ATOM 131 N ASP A 11 -1.857 -5.372 3.251 1.00 0.00 N ATOM 132 CA ASP A 11 -3.059 -4.594 3.527 1.00 0.00 C ATOM 133 C ASP A 11 -3.300 -3.561 2.428 1.00 0.00 C ATOM 134 O ASP A 11 -4.438 -3.336 2.015 1.00 0.00 O ATOM 135 CB ASP A 11 -2.945 -3.901 4.888 1.00 0.00 C ATOM 136 CG ASP A 11 -4.032 -4.337 5.851 1.00 0.00 C ATOM 137 OD1 ASP A 11 -4.102 -5.545 6.160 1.00 0.00 O ATOM 138 OD2 ASP A 11 -4.813 -3.470 6.297 1.00 0.00 O ATOM 0 H ASP A 11 -1.006 -4.817 3.166 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.909 -5.276 3.550 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.969 -4.118 5.323 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.998 -2.821 4.749 1.00 0.00 H new ATOM 143 N GLY A 12 -2.223 -2.938 1.958 1.00 0.00 N ATOM 144 CA GLY A 12 -2.345 -1.941 0.910 1.00 0.00 C ATOM 145 C GLY A 12 -1.139 -1.026 0.824 1.00 0.00 C ATOM 146 O GLY A 12 -0.303 -1.002 1.727 1.00 0.00 O ATOM 0 H GLY A 12 -1.271 -3.105 2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.483 -2.443 -0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.238 -1.342 1.088 1.00 0.00 H new ATOM 150 N ARG A 13 -1.053 -0.268 -0.266 1.00 0.00 N ATOM 151 CA ARG A 13 0.055 0.658 -0.473 1.00 0.00 C ATOM 152 C ARG A 13 -0.459 2.061 -0.786 1.00 0.00 C ATOM 153 O ARG A 13 -1.556 2.225 -1.319 1.00 0.00 O ATOM 154 CB ARG A 13 0.954 0.168 -1.610 1.00 0.00 C ATOM 155 CG ARG A 13 0.239 0.055 -2.947 1.00 0.00 C ATOM 156 CD ARG A 13 1.220 -0.158 -4.090 1.00 0.00 C ATOM 157 NE ARG A 13 0.886 -1.338 -4.885 1.00 0.00 N ATOM 158 CZ ARG A 13 1.747 -1.960 -5.689 1.00 0.00 C ATOM 159 NH1 ARG A 13 2.992 -1.517 -5.809 1.00 0.00 N ATOM 160 NH2 ARG A 13 1.360 -3.027 -6.375 1.00 0.00 N ATOM 0 H ARG A 13 -1.739 -0.278 -1.021 1.00 0.00 H new ATOM 0 HA ARG A 13 0.636 0.699 0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.797 0.851 -1.715 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.364 -0.806 -1.343 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.467 -0.774 -2.914 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.341 0.960 -3.128 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.225 0.723 -4.732 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.228 -0.265 -3.688 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.063 -1.707 -4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.294 -0.696 -5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.647 -1.997 -6.426 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.404 -3.371 -6.287 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.019 -3.504 -6.991 1.00 0.00 H new ATOM 174 N ILE A 14 0.341 3.068 -0.451 1.00 0.00 N ATOM 175 CA ILE A 14 -0.033 4.457 -0.698 1.00 0.00 C ATOM 176 C ILE A 14 1.069 5.202 -1.445 1.00 0.00 C ATOM 177 O ILE A 14 1.185 6.423 -1.341 1.00 0.00 O ATOM 178 CB ILE A 14 -0.341 5.205 0.616 1.00 0.00 C ATOM 179 CG1 ILE A 14 0.633 4.781 1.719 1.00 0.00 C ATOM 180 CG2 ILE A 14 -1.779 4.955 1.045 1.00 0.00 C ATOM 181 CD1 ILE A 14 2.059 5.221 1.470 1.00 0.00 C ATOM 0 H ILE A 14 1.252 2.949 -0.008 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.933 4.432 -1.312 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.215 6.274 0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.295 5.194 2.669 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.608 3.696 1.816 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.980 5.490 1.973 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.457 5.309 0.268 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.932 3.887 1.201 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.692 4.886 2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.416 4.786 0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.098 6.308 1.402 1.00 0.00 H new ATOM 193 N LEU A 15 1.876 4.461 -2.198 1.00 0.00 N ATOM 194 CA LEU A 15 2.968 5.056 -2.961 1.00 0.00 C ATOM 195 C LEU A 15 3.251 4.249 -4.225 1.00 0.00 C ATOM 196 O LEU A 15 4.069 3.329 -4.216 1.00 0.00 O ATOM 197 CB LEU A 15 4.235 5.150 -2.104 1.00 0.00 C ATOM 198 CG LEU A 15 4.394 4.057 -1.044 1.00 0.00 C ATOM 199 CD1 LEU A 15 4.934 2.781 -1.671 1.00 0.00 C ATOM 200 CD2 LEU A 15 5.308 4.532 0.075 1.00 0.00 C ATOM 0 H LEU A 15 1.795 3.449 -2.296 1.00 0.00 H new ATOM 0 HA LEU A 15 2.665 6.062 -3.253 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.102 5.121 -2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.245 6.120 -1.606 1.00 0.00 H new ATOM 0 HG LEU A 15 3.413 3.842 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.041 2.015 -0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.243 2.432 -2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.906 2.980 -2.122 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.411 3.743 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.289 4.774 -0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.881 5.419 0.542 1.00 0.00 H new ATOM 212 N ALA A 16 2.570 4.601 -5.311 1.00 0.00 N ATOM 213 CA ALA A 16 2.748 3.911 -6.583 1.00 0.00 C ATOM 214 C ALA A 16 3.052 4.898 -7.705 1.00 0.00 C ATOM 215 O ALA A 16 4.195 5.020 -8.145 1.00 0.00 O ATOM 216 CB ALA A 16 1.509 3.094 -6.917 1.00 0.00 C ATOM 0 H ALA A 16 1.890 5.360 -5.335 1.00 0.00 H new ATOM 0 HA ALA A 16 3.599 3.237 -6.487 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.655 2.584 -7.869 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.337 2.357 -6.133 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.645 3.755 -6.989 1.00 0.00 H new ATOM 222 N GLY A 17 2.020 5.599 -8.166 1.00 0.00 N ATOM 223 CA GLY A 17 2.197 6.565 -9.233 1.00 0.00 C ATOM 224 C GLY A 17 0.937 7.361 -9.511 1.00 0.00 C ATOM 225 O GLY A 17 1.016 8.356 -10.261 1.00 0.00 O ATOM 226 OXT GLY A 17 -0.130 6.988 -8.979 1.00 0.00 O ATOM 0 H GLY A 17 1.065 5.514 -7.819 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.004 7.249 -8.969 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.503 6.046 -10.141 1.00 0.00 H new TER 230 GLY A 17