USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 hydrogens (22 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 5 LYS HZ1 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 5 LYS HZ3 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.0054) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -161:sc= -2.7 (180deg=-2.74) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0156 USER MOD Single : A 8 SER OG : rot -64:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.032 -5.368 -0.562 1.00 0.00 N ATOM 2 CA HIS A 1 7.960 -5.904 0.316 1.00 0.00 C ATOM 3 C HIS A 1 8.373 -7.233 0.941 1.00 0.00 C ATOM 4 O HIS A 1 8.551 -8.231 0.242 1.00 0.00 O ATOM 5 CB HIS A 1 6.690 -6.084 -0.519 1.00 0.00 C ATOM 6 CG HIS A 1 5.430 -6.049 0.290 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.588 -7.134 0.420 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.867 -5.050 1.012 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.563 -6.804 1.186 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.709 -5.546 1.558 1.00 0.00 N ATOM 0 H1 HIS A 1 8.724 -4.464 -0.974 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.896 -5.217 -0.003 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.228 -6.047 -1.325 1.00 0.00 H new ATOM 0 HA HIS A 1 7.778 -5.201 1.129 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.648 -5.300 -1.275 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.745 -7.035 -1.049 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.256 -4.050 1.135 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.745 -7.453 1.461 1.00 0.00 H new ATOM 0 HE2 HIS A 1 3.065 -5.026 2.155 1.00 0.00 H new HETATM 21 N AIB A 2 8.522 -7.237 2.263 1.00 0.00 N HETATM 22 CA AIB A 2 8.915 -8.445 2.992 1.00 0.00 C HETATM 23 C AIB A 2 9.024 -8.119 4.485 1.00 0.00 C HETATM 24 O AIB A 2 8.115 -8.413 5.261 1.00 0.00 O HETATM 25 CB1 AIB A 2 10.246 -8.958 2.471 1.00 0.00 C HETATM 26 CB2 AIB A 2 7.883 -9.536 2.776 1.00 0.00 C HETATM 0 H AIB A 2 8.377 -6.418 2.854 1.00 0.00 H new HETATM 0 HB11 AIB A 2 10.530 -9.856 3.019 1.00 0.00 H new HETATM 0 HB12 AIB A 2 10.155 -9.194 1.411 1.00 0.00 H new HETATM 0 HB13 AIB A 2 11.010 -8.193 2.609 1.00 0.00 H new HETATM 0 HB21 AIB A 2 8.181 -10.432 3.321 1.00 0.00 H new HETATM 0 HB22 AIB A 2 6.913 -9.196 3.139 1.00 0.00 H new HETATM 0 HB23 AIB A 2 7.812 -9.765 1.713 1.00 0.00 H new ATOM 34 N GLU A 3 10.138 -7.507 4.877 1.00 0.00 N ATOM 35 CA GLU A 3 10.358 -7.142 6.272 1.00 0.00 C ATOM 36 C GLU A 3 9.482 -5.957 6.664 1.00 0.00 C ATOM 37 O GLU A 3 9.054 -5.842 7.813 1.00 0.00 O ATOM 38 CB GLU A 3 11.832 -6.804 6.507 1.00 0.00 C ATOM 39 CG GLU A 3 12.793 -7.779 5.846 1.00 0.00 C ATOM 40 CD GLU A 3 12.522 -9.218 6.236 1.00 0.00 C ATOM 41 OE1 GLU A 3 12.191 -9.462 7.415 1.00 0.00 O ATOM 42 OE2 GLU A 3 12.641 -10.103 5.362 1.00 0.00 O ATOM 0 H GLU A 3 10.901 -7.254 4.249 1.00 0.00 H new ATOM 0 HA GLU A 3 10.087 -7.995 6.894 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.030 -5.800 6.131 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.026 -6.787 7.580 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.718 -7.680 4.763 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.815 -7.518 6.120 1.00 0.00 H new ATOM 49 N GLY A 4 9.217 -5.081 5.702 1.00 0.00 N ATOM 50 CA GLY A 4 8.390 -3.918 5.965 1.00 0.00 C ATOM 51 C GLY A 4 6.914 -4.259 6.044 1.00 0.00 C ATOM 52 O GLY A 4 6.110 -3.450 6.508 1.00 0.00 O ATOM 0 H GLY A 4 9.560 -5.155 4.744 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.704 -3.458 6.902 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.547 -3.179 5.179 1.00 0.00 H new ATOM 56 N LYS A 5 6.554 -5.457 5.590 1.00 0.00 N ATOM 57 CA LYS A 5 5.163 -5.893 5.615 1.00 0.00 C ATOM 58 C LYS A 5 4.626 -5.908 7.045 1.00 0.00 C ATOM 59 O LYS A 5 3.474 -5.550 7.289 1.00 0.00 O ATOM 60 CB LYS A 5 5.029 -7.279 4.957 1.00 0.00 C ATOM 61 CG LYS A 5 4.710 -8.417 5.921 1.00 0.00 C ATOM 62 CD LYS A 5 3.230 -8.452 6.274 1.00 0.00 C ATOM 63 CE LYS A 5 3.011 -8.646 7.767 1.00 0.00 C ATOM 64 NZ LYS A 5 2.276 -7.532 8.360 1.00 0.00 N ATOM 0 H LYS A 5 7.205 -6.140 5.202 1.00 0.00 H new ATOM 0 HA LYS A 5 4.564 -5.184 5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.246 -7.232 4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.959 -7.511 4.439 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.001 -9.367 5.473 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.299 -8.300 6.831 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.758 -7.523 5.955 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.745 -9.260 5.727 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.463 -9.573 7.936 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.975 -8.750 8.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.421 -7.530 9.390 1.00 0.00 H new ATOM 76 N PHE A 6 5.470 -6.323 7.986 1.00 0.00 N ATOM 77 CA PHE A 6 5.081 -6.386 9.392 1.00 0.00 C ATOM 78 C PHE A 6 4.519 -5.049 9.863 1.00 0.00 C ATOM 79 O PHE A 6 3.421 -4.986 10.417 1.00 0.00 O ATOM 80 CB PHE A 6 6.279 -6.787 10.257 1.00 0.00 C ATOM 81 CG PHE A 6 5.996 -7.949 11.166 1.00 0.00 C ATOM 82 CD1 PHE A 6 4.820 -8.003 11.897 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.904 -8.988 11.288 1.00 0.00 C ATOM 84 CE1 PHE A 6 4.555 -9.071 12.732 1.00 0.00 C ATOM 85 CE2 PHE A 6 6.645 -10.059 12.122 1.00 0.00 C ATOM 86 CZ PHE A 6 5.469 -10.101 12.845 1.00 0.00 C ATOM 0 H PHE A 6 6.428 -6.621 7.800 1.00 0.00 H new ATOM 0 HA PHE A 6 4.301 -7.140 9.494 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.118 -7.039 9.608 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.586 -5.931 10.858 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.102 -7.201 11.813 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.825 -8.961 10.725 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.634 -9.101 13.296 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.362 -10.862 12.208 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.264 -10.937 13.497 1.00 0.00 H new ATOM 96 N THR A 7 5.276 -3.982 9.637 1.00 0.00 N ATOM 97 CA THR A 7 4.851 -2.646 10.035 1.00 0.00 C ATOM 98 C THR A 7 3.820 -2.075 9.062 1.00 0.00 C ATOM 99 O THR A 7 3.176 -1.067 9.350 1.00 0.00 O ATOM 100 CB THR A 7 6.046 -1.679 10.123 1.00 0.00 C ATOM 101 OG1 THR A 7 7.255 -2.413 10.354 1.00 0.00 O ATOM 102 CG2 THR A 7 5.842 -0.666 11.240 1.00 0.00 C ATOM 0 H THR A 7 6.187 -4.016 9.180 1.00 0.00 H new ATOM 0 HA THR A 7 4.396 -2.744 11.021 1.00 0.00 H new ATOM 0 HB THR A 7 6.121 -1.143 9.177 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.010 -1.791 10.407 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.699 0.006 11.283 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.938 -0.089 11.047 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.743 -1.189 12.191 1.00 0.00 H new ATOM 110 N SER A 8 3.670 -2.722 7.908 1.00 0.00 N ATOM 111 CA SER A 8 2.719 -2.272 6.898 1.00 0.00 C ATOM 112 C SER A 8 1.283 -2.552 7.332 1.00 0.00 C ATOM 113 O SER A 8 0.383 -1.749 7.085 1.00 0.00 O ATOM 114 CB SER A 8 3.005 -2.956 5.558 1.00 0.00 C ATOM 115 OG SER A 8 2.337 -4.203 5.464 1.00 0.00 O ATOM 0 H SER A 8 4.195 -3.558 7.651 1.00 0.00 H new ATOM 0 HA SER A 8 2.836 -1.195 6.781 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.687 -2.308 4.741 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.079 -3.107 5.446 1.00 0.00 H new ATOM 0 HG SER A 8 2.688 -4.814 6.144 1.00 0.00 H new ATOM 121 N GLU A 9 1.074 -3.696 7.978 1.00 0.00 N ATOM 122 CA GLU A 9 -0.256 -4.079 8.442 1.00 0.00 C ATOM 123 C GLU A 9 -0.506 -3.579 9.861 1.00 0.00 C ATOM 124 O GLU A 9 -1.628 -3.214 10.212 1.00 0.00 O ATOM 125 CB GLU A 9 -0.428 -5.599 8.381 1.00 0.00 C ATOM 126 CG GLU A 9 0.432 -6.355 9.382 1.00 0.00 C ATOM 127 CD GLU A 9 1.025 -7.623 8.798 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.546 -8.725 9.063 1.00 0.00 O ATOM 0 H GLU A 9 1.807 -4.373 8.192 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.988 -3.615 7.781 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.475 -5.844 8.558 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.186 -5.943 7.375 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.237 -5.707 9.727 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.170 -6.608 10.255 1.00 0.00 H new ATOM 135 N PHE A 10 0.546 -3.561 10.673 1.00 0.00 N ATOM 136 CA PHE A 10 0.437 -3.101 12.052 1.00 0.00 C ATOM 137 C PHE A 10 0.136 -1.607 12.097 1.00 0.00 C ATOM 138 O PHE A 10 -0.627 -1.140 12.942 1.00 0.00 O ATOM 139 CB PHE A 10 1.728 -3.397 12.817 1.00 0.00 C ATOM 140 CG PHE A 10 1.561 -3.372 14.309 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.226 -2.197 14.962 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.737 -4.524 15.059 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.070 -2.171 16.335 1.00 0.00 C ATOM 144 CE2 PHE A 10 1.583 -4.504 16.433 1.00 0.00 C ATOM 145 CZ PHE A 10 1.249 -3.326 17.071 1.00 0.00 C ATOM 0 H PHE A 10 1.482 -3.859 10.400 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.385 -3.637 12.526 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.101 -4.376 12.518 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.485 -2.666 12.532 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.085 -1.291 14.392 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.997 -5.448 14.565 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.808 -1.248 16.832 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.724 -5.408 17.006 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.128 -3.308 18.144 1.00 0.00 H new HETATM 155 C PH8 A 11 0.495 1.035 9.644 1.00 0.00 C HETATM 156 N PH8 A 11 0.741 -0.864 11.176 1.00 0.00 N HETATM 157 O PH8 A 11 0.893 2.154 9.322 1.00 0.00 O HETATM 158 CA PH8 A 11 0.540 0.577 11.099 1.00 0.00 C HETATM 159 CB PH8 A 11 1.656 1.311 11.844 1.00 0.00 C HETATM 160 CG PH8 A 11 1.156 3.692 14.492 1.00 0.00 C HETATM 161 CI PH8 A 11 1.334 2.767 12.143 1.00 0.00 C HETATM 162 CJ PH8 A 11 0.487 2.910 13.398 1.00 0.00 C HETATM 163 CZ PH8 A 11 2.394 5.141 16.516 1.00 0.00 C HETATM 164 CD1 PH8 A 11 1.281 3.160 15.765 1.00 0.00 C HETATM 165 CD2 PH8 A 11 1.659 4.960 14.247 1.00 0.00 C HETATM 166 CE1 PH8 A 11 1.897 3.878 16.774 1.00 0.00 C HETATM 167 CE2 PH8 A 11 2.275 5.682 15.251 1.00 0.00 C HETATM 181 N NH2 A 12 0.017 0.161 8.765 1.00 0.00 N TER 184 NH2 A 12