USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 hydrogens (2 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.135) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 78:sc= 0.0097 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.225 6.642 7.976 1.00 0.00 N ATOM 2 CA GLY A 1 6.283 6.058 6.980 1.00 0.00 C ATOM 3 C GLY A 1 6.724 4.641 6.631 1.00 0.00 C ATOM 4 O GLY A 1 7.892 4.402 6.322 1.00 0.00 O ATOM 0 H1 GLY A 1 6.924 7.609 8.214 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.226 6.058 8.837 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.184 6.667 7.574 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.271 6.046 7.385 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.259 6.674 6.081 1.00 0.00 H new ATOM 10 N LEU A 2 5.784 3.704 6.685 1.00 0.00 N ATOM 11 CA LEU A 2 6.087 2.312 6.373 1.00 0.00 C ATOM 12 C LEU A 2 6.164 2.106 4.865 1.00 0.00 C ATOM 13 O LEU A 2 7.150 1.581 4.348 1.00 0.00 O ATOM 14 CB LEU A 2 5.005 1.398 6.960 1.00 0.00 C ATOM 15 CG LEU A 2 5.543 -0.035 7.086 1.00 0.00 C ATOM 16 CD1 LEU A 2 6.271 -0.201 8.423 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.377 -1.026 7.021 1.00 0.00 C ATOM 0 H LEU A 2 4.812 3.881 6.940 1.00 0.00 H new ATOM 0 HA LEU A 2 7.053 2.062 6.812 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.696 1.767 7.938 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.122 1.409 6.322 1.00 0.00 H new ATOM 0 HG LEU A 2 6.238 -0.229 6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.650 -1.219 8.507 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.103 0.501 8.474 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.579 -0.003 9.241 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.759 -2.043 7.110 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.683 -0.826 7.837 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.858 -0.915 6.069 1.00 0.00 H new ATOM 29 N PHE A 3 5.116 2.525 4.169 1.00 0.00 N ATOM 30 CA PHE A 3 5.068 2.384 2.718 1.00 0.00 C ATOM 31 C PHE A 3 6.249 3.099 2.071 1.00 0.00 C ATOM 32 O PHE A 3 6.627 2.795 0.939 1.00 0.00 O ATOM 33 CB PHE A 3 3.759 2.967 2.180 1.00 0.00 C ATOM 34 CG PHE A 3 3.620 2.631 0.714 1.00 0.00 C ATOM 35 CD1 PHE A 3 4.188 3.469 -0.255 1.00 0.00 C ATOM 36 CD2 PHE A 3 2.920 1.484 0.322 1.00 0.00 C ATOM 37 CE1 PHE A 3 4.055 3.158 -1.614 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.786 1.174 -1.036 1.00 0.00 C ATOM 39 CZ PHE A 3 3.354 2.011 -2.004 1.00 0.00 C ATOM 0 H PHE A 3 4.292 2.963 4.581 1.00 0.00 H new ATOM 0 HA PHE A 3 5.121 1.323 2.473 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.913 2.564 2.738 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.746 4.048 2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.728 4.354 0.046 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.483 0.837 1.069 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.493 3.803 -2.361 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.245 0.289 -1.337 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.251 1.772 -3.052 1.00 0.00 H new ATOM 49 N ASP A 4 6.828 4.050 2.796 1.00 0.00 N ATOM 50 CA ASP A 4 7.965 4.802 2.284 1.00 0.00 C ATOM 51 C ASP A 4 9.247 3.984 2.409 1.00 0.00 C ATOM 52 O ASP A 4 10.239 4.260 1.734 1.00 0.00 O ATOM 53 CB ASP A 4 8.111 6.111 3.063 1.00 0.00 C ATOM 54 CG ASP A 4 7.085 7.129 2.573 1.00 0.00 C ATOM 55 OD1 ASP A 4 6.093 6.711 1.999 1.00 0.00 O ATOM 56 OD2 ASP A 4 7.306 8.310 2.781 1.00 0.00 O ATOM 0 H ASP A 4 6.530 4.316 3.734 1.00 0.00 H new ATOM 0 HA ASP A 4 7.792 5.022 1.231 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.972 5.927 4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 4 9.118 6.508 2.937 1.00 0.00 H new ATOM 61 N LYS A 5 9.219 2.981 3.279 1.00 0.00 N ATOM 62 CA LYS A 5 10.386 2.131 3.490 1.00 0.00 C ATOM 63 C LYS A 5 10.499 1.083 2.385 1.00 0.00 C ATOM 64 O LYS A 5 11.580 0.550 2.135 1.00 0.00 O ATOM 65 CB LYS A 5 10.284 1.434 4.850 1.00 0.00 C ATOM 66 CG LYS A 5 11.661 0.900 5.268 1.00 0.00 C ATOM 67 CD LYS A 5 12.437 1.990 6.015 1.00 0.00 C ATOM 68 CE LYS A 5 13.784 1.431 6.476 1.00 0.00 C ATOM 69 NZ LYS A 5 14.680 1.259 5.297 1.00 0.00 N ATOM 0 H LYS A 5 8.407 2.737 3.846 1.00 0.00 H new ATOM 0 HA LYS A 5 11.277 2.759 3.468 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.912 2.133 5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.568 0.614 4.795 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.543 0.024 5.905 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.220 0.581 4.388 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.592 2.851 5.365 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.862 2.337 6.873 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.242 2.106 7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.640 0.475 6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.651 1.076 5.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.350 0.456 4.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.665 2.125 4.721 1.00 0.00 H new ATOM 83 N LEU A 6 9.381 0.789 1.729 1.00 0.00 N ATOM 84 CA LEU A 6 9.380 -0.202 0.658 1.00 0.00 C ATOM 85 C LEU A 6 9.984 0.385 -0.617 1.00 0.00 C ATOM 86 O LEU A 6 10.607 -0.327 -1.403 1.00 0.00 O ATOM 87 CB LEU A 6 7.946 -0.703 0.401 1.00 0.00 C ATOM 88 CG LEU A 6 7.246 0.165 -0.660 1.00 0.00 C ATOM 89 CD1 LEU A 6 7.653 -0.284 -2.076 1.00 0.00 C ATOM 90 CD2 LEU A 6 5.726 0.034 -0.499 1.00 0.00 C ATOM 0 H LEU A 6 8.474 1.217 1.917 1.00 0.00 H new ATOM 0 HA LEU A 6 9.994 -1.049 0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.973 -1.741 0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.376 -0.680 1.330 1.00 0.00 H new ATOM 0 HG LEU A 6 7.546 1.204 -0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.149 0.340 -2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.732 -0.185 -2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.366 -1.325 -2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.226 0.647 -1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.435 -1.008 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.435 0.369 0.497 1.00 0.00 H new ATOM 102 N LYS A 7 9.795 1.686 -0.815 1.00 0.00 N ATOM 103 CA LYS A 7 10.325 2.352 -1.996 1.00 0.00 C ATOM 104 C LYS A 7 11.848 2.398 -1.946 1.00 0.00 C ATOM 105 O LYS A 7 12.515 2.348 -2.980 1.00 0.00 O ATOM 106 CB LYS A 7 9.768 3.774 -2.079 1.00 0.00 C ATOM 107 CG LYS A 7 8.259 3.755 -1.808 1.00 0.00 C ATOM 108 CD LYS A 7 7.601 4.980 -2.450 1.00 0.00 C ATOM 109 CE LYS A 7 8.157 6.255 -1.813 1.00 0.00 C ATOM 110 NZ LYS A 7 7.433 7.439 -2.356 1.00 0.00 N ATOM 0 H LYS A 7 9.282 2.295 -0.177 1.00 0.00 H new ATOM 0 HA LYS A 7 10.022 1.790 -2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.269 4.414 -1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.965 4.195 -3.065 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.820 2.842 -2.210 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.073 3.752 -0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.790 4.986 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.520 4.936 -2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.044 6.212 -0.730 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.224 6.342 -2.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.811 8.306 -1.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.562 7.482 -3.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.420 7.356 -2.138 1.00 0.00 H new ATOM 124 N SER A 8 12.392 2.491 -0.738 1.00 0.00 N ATOM 125 CA SER A 8 13.840 2.540 -0.563 1.00 0.00 C ATOM 126 C SER A 8 14.426 1.132 -0.560 1.00 0.00 C ATOM 127 O SER A 8 15.611 0.942 -0.830 1.00 0.00 O ATOM 128 CB SER A 8 14.183 3.241 0.752 1.00 0.00 C ATOM 129 OG SER A 8 13.415 4.432 0.863 1.00 0.00 O ATOM 0 H SER A 8 11.857 2.534 0.130 1.00 0.00 H new ATOM 0 HA SER A 8 14.270 3.098 -1.394 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.976 2.581 1.594 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.247 3.476 0.786 1.00 0.00 H new ATOM 0 HG SER A 8 12.498 4.207 1.127 1.00 0.00 H new ATOM 135 N LEU A 9 13.587 0.148 -0.253 1.00 0.00 N ATOM 136 CA LEU A 9 14.033 -1.240 -0.219 1.00 0.00 C ATOM 137 C LEU A 9 14.226 -1.772 -1.636 1.00 0.00 C ATOM 138 O LEU A 9 15.004 -2.699 -1.861 1.00 0.00 O ATOM 139 CB LEU A 9 13.005 -2.103 0.522 1.00 0.00 C ATOM 140 CG LEU A 9 13.664 -3.406 1.000 1.00 0.00 C ATOM 141 CD1 LEU A 9 14.332 -3.183 2.361 1.00 0.00 C ATOM 142 CD2 LEU A 9 12.599 -4.498 1.136 1.00 0.00 C ATOM 0 H LEU A 9 12.602 0.284 -0.026 1.00 0.00 H new ATOM 0 HA LEU A 9 14.987 -1.285 0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 9 12.603 -1.555 1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.166 -2.330 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 9 14.416 -3.712 0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 9 14.797 -4.111 2.694 1.00 0.00 H new ATOM 0 HD12 LEU A 9 15.093 -2.408 2.270 1.00 0.00 H new ATOM 0 HD13 LEU A 9 13.582 -2.872 3.088 1.00 0.00 H new ATOM 0 HD21 LEU A 9 13.067 -5.422 1.475 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.847 -4.185 1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.124 -4.665 0.169 1.00 0.00 H new ATOM 154 N VAL A 10 13.512 -1.179 -2.587 1.00 0.00 N ATOM 155 CA VAL A 10 13.612 -1.600 -3.979 1.00 0.00 C ATOM 156 C VAL A 10 14.995 -1.275 -4.536 1.00 0.00 C ATOM 157 O VAL A 10 15.509 -1.983 -5.402 1.00 0.00 O ATOM 158 CB VAL A 10 12.539 -0.897 -4.815 1.00 0.00 C ATOM 159 CG1 VAL A 10 12.786 -1.162 -6.303 1.00 0.00 C ATOM 160 CG2 VAL A 10 11.159 -1.435 -4.427 1.00 0.00 C ATOM 0 H VAL A 10 12.862 -0.411 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 10 13.458 -2.678 -4.028 1.00 0.00 H new ATOM 0 HB VAL A 10 12.582 0.176 -4.627 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.020 -0.660 -6.894 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.768 -0.781 -6.582 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.746 -2.235 -6.493 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.394 -0.936 -5.021 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.121 -2.508 -4.614 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.979 -1.245 -3.369 1.00 0.00 H new ATOM 170 N SER A 11 15.594 -0.200 -4.031 1.00 0.00 N ATOM 171 CA SER A 11 16.918 0.207 -4.485 1.00 0.00 C ATOM 172 C SER A 11 17.969 -0.808 -4.044 1.00 0.00 C ATOM 173 O SER A 11 18.990 -0.987 -4.708 1.00 0.00 O ATOM 174 CB SER A 11 17.266 1.583 -3.918 1.00 0.00 C ATOM 175 OG SER A 11 18.387 2.109 -4.617 1.00 0.00 O ATOM 0 H SER A 11 15.187 0.400 -3.313 1.00 0.00 H new ATOM 0 HA SER A 11 16.909 0.256 -5.574 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.414 2.255 -4.016 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.490 1.505 -2.854 1.00 0.00 H new ATOM 0 HG SER A 11 18.612 2.992 -4.257 1.00 0.00 H new ATOM 181 N ASP A 12 17.710 -1.468 -2.920 1.00 0.00 N ATOM 182 CA ASP A 12 18.639 -2.464 -2.398 1.00 0.00 C ATOM 183 C ASP A 12 18.438 -3.804 -3.099 1.00 0.00 C ATOM 184 O ASP A 12 19.259 -4.216 -3.918 1.00 0.00 O ATOM 185 CB ASP A 12 18.427 -2.638 -0.893 1.00 0.00 C ATOM 186 CG ASP A 12 18.700 -1.323 -0.172 1.00 0.00 C ATOM 187 OD1 ASP A 12 18.223 -0.303 -0.640 1.00 0.00 O ATOM 188 OD2 ASP A 12 19.384 -1.355 0.838 1.00 0.00 O ATOM 0 H ASP A 12 16.871 -1.333 -2.356 1.00 0.00 H new ATOM 0 HA ASP A 12 19.655 -2.118 -2.584 1.00 0.00 H new ATOM 0 HB2 ASP A 12 17.406 -2.965 -0.697 1.00 0.00 H new ATOM 0 HB3 ASP A 12 19.089 -3.415 -0.512 1.00 0.00 H new ATOM 193 N PHE A 13 17.340 -4.479 -2.770 1.00 0.00 N ATOM 194 CA PHE A 13 17.028 -5.767 -3.363 1.00 0.00 C ATOM 195 C PHE A 13 15.897 -5.628 -4.383 1.00 0.00 C ATOM 196 O PHE A 13 15.715 -6.496 -5.236 1.00 0.00 O ATOM 197 CB PHE A 13 16.636 -6.740 -2.243 1.00 0.00 C ATOM 198 CG PHE A 13 15.201 -7.156 -2.415 1.00 0.00 C ATOM 199 CD1 PHE A 13 14.186 -6.295 -1.988 1.00 0.00 C ATOM 200 CD2 PHE A 13 14.883 -8.381 -3.008 1.00 0.00 C ATOM 201 CE1 PHE A 13 12.850 -6.657 -2.149 1.00 0.00 C ATOM 202 CE2 PHE A 13 13.543 -8.743 -3.172 1.00 0.00 C ATOM 203 CZ PHE A 13 12.528 -7.880 -2.742 1.00 0.00 C ATOM 0 H PHE A 13 16.652 -4.150 -2.093 1.00 0.00 H new ATOM 0 HA PHE A 13 17.901 -6.152 -3.890 1.00 0.00 H new ATOM 0 HB2 PHE A 13 17.284 -7.616 -2.265 1.00 0.00 H new ATOM 0 HB3 PHE A 13 16.774 -6.266 -1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.437 -5.348 -1.533 1.00 0.00 H new ATOM 0 HD2 PHE A 13 15.669 -9.045 -3.338 1.00 0.00 H new ATOM 0 HE1 PHE A 13 12.065 -5.994 -1.816 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.291 -9.688 -3.630 1.00 0.00 H new ATOM 0 HZ PHE A 13 11.493 -8.161 -2.869 1.00 0.00 H new HETATM 213 N NH2 A 14 15.122 -4.579 -4.342 1.00 0.00 N TER 216 NH2 A 14