USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=4 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 HZ3 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.12) USER MOD Single : A 1 HIS N :NH3+ -145:sc= 0.0381 (180deg=-0.39) USER MOD Single : A 5 LYS NZ :NH3+ -96:sc= -0.0314 (180deg=-3.09!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.524 -11.540 3.248 1.00 0.00 N ATOM 2 CA HIS A 1 9.840 -10.303 2.487 1.00 0.00 C ATOM 3 C HIS A 1 8.914 -9.157 2.883 1.00 0.00 C ATOM 4 O HIS A 1 8.089 -9.295 3.785 1.00 0.00 O ATOM 5 CB HIS A 1 9.696 -10.599 0.993 1.00 0.00 C ATOM 6 CG HIS A 1 10.372 -11.865 0.566 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.758 -12.816 -0.221 1.00 0.00 N ATOM 8 CD2 HIS A 1 11.616 -12.334 0.821 1.00 0.00 C ATOM 9 CE1 HIS A 1 10.595 -13.817 -0.431 1.00 0.00 C ATOM 10 NE2 HIS A 1 11.729 -13.548 0.190 1.00 0.00 N ATOM 0 H1 HIS A 1 10.402 -12.062 3.443 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.065 -11.287 4.146 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.883 -12.138 2.688 1.00 0.00 H new ATOM 0 HA HIS A 1 10.861 -9.996 2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.637 -10.660 0.744 1.00 0.00 H new ATOM 0 HB3 HIS A 1 10.110 -9.766 0.424 1.00 0.00 H new ATOM 0 HD2 HIS A 1 12.377 -11.845 1.411 1.00 0.00 H new ATOM 0 HE1 HIS A 1 10.387 -14.704 -1.011 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.555 -14.146 0.199 1.00 0.00 H new HETATM 21 N AIB A 2 9.056 -8.027 2.197 1.00 0.00 N HETATM 22 CA AIB A 2 8.229 -6.849 2.471 1.00 0.00 C HETATM 23 C AIB A 2 8.473 -6.374 3.907 1.00 0.00 C HETATM 24 O AIB A 2 7.557 -6.353 4.730 1.00 0.00 O HETATM 25 CB1 AIB A 2 6.763 -7.190 2.282 1.00 0.00 C HETATM 26 CB2 AIB A 2 8.576 -5.742 1.494 1.00 0.00 C HETATM 0 H AIB A 2 9.735 -7.899 1.447 1.00 0.00 H new HETATM 0 HB11 AIB A 2 6.155 -6.309 2.488 1.00 0.00 H new HETATM 0 HB12 AIB A 2 6.595 -7.516 1.255 1.00 0.00 H new HETATM 0 HB13 AIB A 2 6.484 -7.991 2.967 1.00 0.00 H new HETATM 0 HB21 AIB A 2 7.959 -4.868 1.701 1.00 0.00 H new HETATM 0 HB22 AIB A 2 9.628 -5.478 1.602 1.00 0.00 H new HETATM 0 HB23 AIB A 2 8.391 -6.084 0.476 1.00 0.00 H new ATOM 34 N GLU A 3 9.712 -5.991 4.198 1.00 0.00 N ATOM 35 CA GLU A 3 10.069 -5.515 5.530 1.00 0.00 C ATOM 36 C GLU A 3 9.260 -4.274 5.898 1.00 0.00 C ATOM 37 O GLU A 3 8.989 -4.024 7.072 1.00 0.00 O ATOM 38 CB GLU A 3 11.566 -5.203 5.600 1.00 0.00 C ATOM 39 CG GLU A 3 12.431 -6.433 5.819 1.00 0.00 C ATOM 40 CD GLU A 3 12.399 -6.918 7.255 1.00 0.00 C ATOM 41 OE1 GLU A 3 12.137 -6.093 8.155 1.00 0.00 O ATOM 42 OE2 GLU A 3 12.636 -8.124 7.479 1.00 0.00 O ATOM 0 H GLU A 3 10.484 -6.001 3.531 1.00 0.00 H new ATOM 0 HA GLU A 3 9.837 -6.304 6.245 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.871 -4.714 4.675 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.744 -4.494 6.409 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.092 -7.233 5.161 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.459 -6.204 5.539 1.00 0.00 H new ATOM 49 N GLY A 4 8.877 -3.501 4.886 1.00 0.00 N ATOM 50 CA GLY A 4 8.103 -2.296 5.124 1.00 0.00 C ATOM 51 C GLY A 4 6.618 -2.576 5.258 1.00 0.00 C ATOM 52 O GLY A 4 5.912 -1.878 5.986 1.00 0.00 O ATOM 0 H GLY A 4 9.089 -3.688 3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.461 -1.811 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.265 -1.596 4.304 1.00 0.00 H new ATOM 56 N LYS A 5 6.143 -3.597 4.552 1.00 0.00 N ATOM 57 CA LYS A 5 4.732 -3.965 4.594 1.00 0.00 C ATOM 58 C LYS A 5 4.369 -4.599 5.932 1.00 0.00 C ATOM 59 O LYS A 5 3.337 -4.278 6.520 1.00 0.00 O ATOM 60 CB LYS A 5 4.398 -4.932 3.456 1.00 0.00 C ATOM 61 CG LYS A 5 2.935 -5.349 3.423 1.00 0.00 C ATOM 62 CD LYS A 5 2.762 -6.826 3.747 1.00 0.00 C ATOM 63 CE LYS A 5 2.645 -7.066 5.246 1.00 0.00 C ATOM 64 NZ LYS A 5 1.703 -6.143 5.879 1.00 0.00 N ATOM 0 H LYS A 5 6.714 -4.184 3.944 1.00 0.00 H new ATOM 0 HA LYS A 5 4.147 -3.053 4.473 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.656 -4.465 2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.019 -5.822 3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.370 -4.751 4.138 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.520 -5.142 2.437 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.871 -7.206 3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.611 -7.386 3.354 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.322 -8.092 5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.626 -6.956 5.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.223 -5.336 6.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.023 -5.801 5.170 1.00 0.00 H new ATOM 76 N PHE A 6 5.220 -5.509 6.403 1.00 0.00 N ATOM 77 CA PHE A 6 4.988 -6.203 7.669 1.00 0.00 C ATOM 78 C PHE A 6 4.520 -5.244 8.758 1.00 0.00 C ATOM 79 O PHE A 6 3.691 -5.601 9.596 1.00 0.00 O ATOM 80 CB PHE A 6 6.259 -6.925 8.121 1.00 0.00 C ATOM 81 CG PHE A 6 6.033 -8.367 8.479 1.00 0.00 C ATOM 82 CD1 PHE A 6 4.951 -8.740 9.262 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.901 -9.350 8.033 1.00 0.00 C ATOM 84 CE1 PHE A 6 4.741 -10.065 9.593 1.00 0.00 C ATOM 85 CE2 PHE A 6 6.697 -10.677 8.361 1.00 0.00 C ATOM 86 CZ PHE A 6 5.615 -11.035 9.142 1.00 0.00 C ATOM 0 H PHE A 6 6.079 -5.784 5.926 1.00 0.00 H new ATOM 0 HA PHE A 6 4.198 -6.935 7.502 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.002 -6.868 7.326 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.675 -6.405 8.984 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.264 -7.986 9.617 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.748 -9.076 7.421 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.894 -10.342 10.204 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.382 -11.433 8.007 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.453 -12.071 9.399 1.00 0.00 H new ATOM 96 N THR A 7 5.053 -4.027 8.746 1.00 0.00 N ATOM 97 CA THR A 7 4.680 -3.033 9.742 1.00 0.00 C ATOM 98 C THR A 7 3.492 -2.201 9.279 1.00 0.00 C ATOM 99 O THR A 7 2.639 -1.824 10.083 1.00 0.00 O ATOM 100 CB THR A 7 5.855 -2.098 10.081 1.00 0.00 C ATOM 101 OG1 THR A 7 7.099 -2.772 9.856 1.00 0.00 O ATOM 102 CG2 THR A 7 5.779 -1.636 11.529 1.00 0.00 C ATOM 0 H THR A 7 5.740 -3.708 8.062 1.00 0.00 H new ATOM 0 HA THR A 7 4.400 -3.584 10.640 1.00 0.00 H new ATOM 0 HB THR A 7 5.793 -1.224 9.433 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.841 -2.170 10.072 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.620 -0.977 11.745 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.845 -1.098 11.691 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.818 -2.502 12.190 1.00 0.00 H new ATOM 110 N SER A 8 3.431 -1.925 7.981 1.00 0.00 N ATOM 111 CA SER A 8 2.330 -1.146 7.424 1.00 0.00 C ATOM 112 C SER A 8 0.992 -1.749 7.842 1.00 0.00 C ATOM 113 O SER A 8 -0.013 -1.046 7.957 1.00 0.00 O ATOM 114 CB SER A 8 2.428 -1.099 5.896 1.00 0.00 C ATOM 115 OG SER A 8 2.863 0.174 5.450 1.00 0.00 O ATOM 0 H SER A 8 4.126 -2.227 7.298 1.00 0.00 H new ATOM 0 HA SER A 8 2.396 -0.129 7.811 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.121 -1.865 5.550 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.456 -1.328 5.459 1.00 0.00 H new ATOM 0 HG SER A 8 2.919 0.176 4.472 1.00 0.00 H new ATOM 121 N GLU A 9 0.996 -3.060 8.070 1.00 0.00 N ATOM 122 CA GLU A 9 -0.205 -3.777 8.477 1.00 0.00 C ATOM 123 C GLU A 9 -0.250 -3.957 9.989 1.00 0.00 C ATOM 124 O GLU A 9 -1.233 -3.601 10.639 1.00 0.00 O ATOM 125 CB GLU A 9 -0.261 -5.137 7.779 1.00 0.00 C ATOM 126 CG GLU A 9 -0.410 -5.030 6.271 1.00 0.00 C ATOM 127 CD GLU A 9 0.431 -6.039 5.516 1.00 0.00 C ATOM 128 OE1 GLU A 9 -0.092 -6.997 4.945 1.00 0.00 O ATOM 0 H GLU A 9 1.824 -3.649 7.978 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.073 -3.187 8.183 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.647 -5.694 8.009 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.097 -5.710 8.180 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.458 -5.168 6.005 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.131 -4.025 5.955 1.00 0.00 H new ATOM 135 N PHE A 10 0.823 -4.507 10.545 1.00 0.00 N ATOM 136 CA PHE A 10 0.912 -4.730 11.985 1.00 0.00 C ATOM 137 C PHE A 10 0.708 -3.418 12.741 1.00 0.00 C ATOM 138 O PHE A 10 0.166 -3.403 13.847 1.00 0.00 O ATOM 139 CB PHE A 10 2.270 -5.355 12.341 1.00 0.00 C ATOM 140 CG PHE A 10 2.774 -5.005 13.717 1.00 0.00 C ATOM 141 CD1 PHE A 10 2.078 -5.400 14.848 1.00 0.00 C ATOM 142 CD2 PHE A 10 3.945 -4.279 13.875 1.00 0.00 C ATOM 143 CE1 PHE A 10 2.540 -5.079 16.110 1.00 0.00 C ATOM 144 CE2 PHE A 10 4.412 -3.955 15.135 1.00 0.00 C ATOM 145 CZ PHE A 10 3.708 -4.355 16.254 1.00 0.00 C ATOM 0 H PHE A 10 1.645 -4.807 10.021 1.00 0.00 H new ATOM 0 HA PHE A 10 0.124 -5.422 12.282 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.189 -6.439 12.262 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.008 -5.035 11.605 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.164 -5.965 14.742 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.499 -3.963 13.003 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.988 -5.394 16.983 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.326 -3.390 15.244 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.070 -4.102 17.240 1.00 0.00 H new HETATM 155 C PH8 A 11 0.806 0.062 11.662 1.00 0.00 C HETATM 156 N PH8 A 11 1.143 -2.322 12.132 1.00 0.00 N HETATM 157 O PH8 A 11 1.187 1.219 11.841 1.00 0.00 O HETATM 158 CA PH8 A 11 1.008 -1.003 12.736 1.00 0.00 C HETATM 159 CB PH8 A 11 2.245 -0.676 13.577 1.00 0.00 C HETATM 160 CG PH8 A 11 0.979 -0.836 17.224 1.00 0.00 C HETATM 161 CI PH8 A 11 1.914 -0.167 14.970 1.00 0.00 C HETATM 162 CJ PH8 A 11 1.495 -1.299 15.892 1.00 0.00 C HETATM 163 CZ PH8 A 11 0.022 0.022 19.688 1.00 0.00 C HETATM 164 CD1 PH8 A 11 1.473 -1.377 18.400 1.00 0.00 C HETATM 165 CD2 PH8 A 11 -0.001 0.141 17.300 1.00 0.00 C HETATM 166 CE1 PH8 A 11 0.999 -0.952 19.627 1.00 0.00 C HETATM 167 CE2 PH8 A 11 -0.479 0.569 18.523 1.00 0.00 C HETATM 181 N NH2 A 12 0.211 -0.333 10.540 1.00 0.00 N TER 184 NH2 A 12