USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, 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 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) USER MOD Single : A 1 HIS N :NH3+ 172:sc= -0.728 (180deg=-0.824) USER MOD Single : A 5 LYS NZ :NH3+ 153:sc= -2.15! (180deg=-2.67!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -51:sc= -0.734 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.874 -8.209 1.889 1.00 0.00 N ATOM 2 CA HIS A 1 7.062 -9.016 1.509 1.00 0.00 C ATOM 3 C HIS A 1 8.273 -8.652 2.364 1.00 0.00 C ATOM 4 O HIS A 1 8.638 -9.383 3.285 1.00 0.00 O ATOM 5 CB HIS A 1 7.363 -8.772 0.028 1.00 0.00 C ATOM 6 CG HIS A 1 7.241 -10.001 -0.819 1.00 0.00 C ATOM 7 ND1 HIS A 1 8.248 -10.936 -0.939 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.223 -10.447 -1.593 1.00 0.00 C ATOM 9 CE1 HIS A 1 7.855 -11.902 -1.750 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.630 -11.630 -2.159 1.00 0.00 N ATOM 0 H1 HIS A 1 5.107 -8.378 1.207 1.00 0.00 H new ATOM 0 H2 HIS A 1 5.558 -8.484 2.841 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.124 -7.200 1.885 1.00 0.00 H new ATOM 0 HA HIS A 1 6.849 -10.071 1.679 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.682 -8.010 -0.352 1.00 0.00 H new ATOM 0 HB3 HIS A 1 8.373 -8.373 -0.068 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.269 -9.962 -1.738 1.00 0.00 H new ATOM 0 HE1 HIS A 1 8.437 -12.767 -2.031 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.075 -12.205 -2.793 1.00 0.00 H new HETATM 21 N AIB A 2 8.892 -7.516 2.053 1.00 0.00 N HETATM 22 CA AIB A 2 10.066 -7.050 2.793 1.00 0.00 C HETATM 23 C AIB A 2 9.668 -6.737 4.237 1.00 0.00 C HETATM 24 O AIB A 2 8.527 -6.963 4.640 1.00 0.00 O HETATM 25 CB1 AIB A 2 10.629 -5.807 2.132 1.00 0.00 C HETATM 26 CB2 AIB A 2 11.149 -8.112 2.774 1.00 0.00 C HETATM 0 H AIB A 2 8.602 -6.900 1.294 1.00 0.00 H new HETATM 0 HB11 AIB A 2 11.503 -5.464 2.686 1.00 0.00 H new HETATM 0 HB12 AIB A 2 10.918 -6.039 1.107 1.00 0.00 H new HETATM 0 HB13 AIB A 2 9.872 -5.023 2.127 1.00 0.00 H new HETATM 0 HB21 AIB A 2 12.018 -7.755 3.327 1.00 0.00 H new HETATM 0 HB22 AIB A 2 10.773 -9.024 3.238 1.00 0.00 H new HETATM 0 HB23 AIB A 2 11.436 -8.321 1.743 1.00 0.00 H new ATOM 34 N GLU A 3 10.619 -6.216 5.006 1.00 0.00 N ATOM 35 CA GLU A 3 10.371 -5.871 6.401 1.00 0.00 C ATOM 36 C GLU A 3 9.330 -4.760 6.512 1.00 0.00 C ATOM 37 O GLU A 3 8.620 -4.661 7.511 1.00 0.00 O ATOM 38 CB GLU A 3 11.671 -5.436 7.079 1.00 0.00 C ATOM 39 CG GLU A 3 12.714 -6.539 7.160 1.00 0.00 C ATOM 40 CD GLU A 3 13.635 -6.560 5.956 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.714 -5.532 5.251 1.00 0.00 O ATOM 42 OE2 GLU A 3 14.277 -7.605 5.718 1.00 0.00 O ATOM 0 H GLU A 3 11.568 -6.024 4.686 1.00 0.00 H new ATOM 0 HA GLU A 3 9.985 -6.757 6.904 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.090 -4.590 6.534 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.446 -5.086 8.086 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.308 -6.407 8.065 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.212 -7.503 7.246 1.00 0.00 H new ATOM 49 N GLY A 4 9.245 -3.927 5.479 1.00 0.00 N ATOM 50 CA GLY A 4 8.288 -2.837 5.483 1.00 0.00 C ATOM 51 C GLY A 4 6.857 -3.321 5.618 1.00 0.00 C ATOM 52 O GLY A 4 6.055 -2.717 6.330 1.00 0.00 O ATOM 0 H GLY A 4 9.822 -3.988 4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.518 -2.159 6.305 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.389 -2.265 4.560 1.00 0.00 H new ATOM 56 N LYS A 5 6.538 -4.415 4.932 1.00 0.00 N ATOM 57 CA LYS A 5 5.194 -4.983 4.977 1.00 0.00 C ATOM 58 C LYS A 5 4.788 -5.314 6.410 1.00 0.00 C ATOM 59 O LYS A 5 3.681 -4.992 6.841 1.00 0.00 O ATOM 60 CB LYS A 5 5.123 -6.243 4.105 1.00 0.00 C ATOM 61 CG LYS A 5 3.928 -7.141 4.407 1.00 0.00 C ATOM 62 CD LYS A 5 4.255 -8.153 5.501 1.00 0.00 C ATOM 63 CE LYS A 5 3.141 -8.288 6.539 1.00 0.00 C ATOM 64 NZ LYS A 5 2.283 -7.106 6.620 1.00 0.00 N ATOM 0 H LYS A 5 7.192 -4.926 4.338 1.00 0.00 H new ATOM 0 HA LYS A 5 4.498 -4.240 4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.085 -5.945 3.057 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.039 -6.818 4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.080 -6.530 4.716 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.628 -7.667 3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.440 -9.126 5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.176 -7.855 6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.530 -9.157 6.295 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.585 -8.475 7.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.338 -7.385 6.954 1.00 0.00 H new ATOM 76 N PHE A 6 5.690 -5.971 7.136 1.00 0.00 N ATOM 77 CA PHE A 6 5.436 -6.368 8.520 1.00 0.00 C ATOM 78 C PHE A 6 4.694 -5.283 9.295 1.00 0.00 C ATOM 79 O PHE A 6 3.626 -5.529 9.856 1.00 0.00 O ATOM 80 CB PHE A 6 6.753 -6.697 9.226 1.00 0.00 C ATOM 81 CG PHE A 6 7.261 -8.080 8.934 1.00 0.00 C ATOM 82 CD1 PHE A 6 7.942 -8.348 7.757 1.00 0.00 C ATOM 83 CD2 PHE A 6 7.057 -9.112 9.836 1.00 0.00 C ATOM 84 CE1 PHE A 6 8.411 -9.619 7.486 1.00 0.00 C ATOM 85 CE2 PHE A 6 7.524 -10.386 9.570 1.00 0.00 C ATOM 86 CZ PHE A 6 8.202 -10.639 8.393 1.00 0.00 C ATOM 0 H PHE A 6 6.609 -6.241 6.786 1.00 0.00 H new ATOM 0 HA PHE A 6 4.803 -7.255 8.494 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.508 -5.970 8.926 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.616 -6.589 10.302 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.108 -7.554 7.044 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.527 -8.919 10.757 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.941 -9.815 6.565 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.359 -11.182 10.281 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.568 -11.633 8.183 1.00 0.00 H new ATOM 96 N THR A 7 5.267 -4.087 9.330 1.00 0.00 N ATOM 97 CA THR A 7 4.654 -2.978 10.047 1.00 0.00 C ATOM 98 C THR A 7 3.587 -2.285 9.209 1.00 0.00 C ATOM 99 O THR A 7 2.668 -1.670 9.749 1.00 0.00 O ATOM 100 CB THR A 7 5.704 -1.941 10.485 1.00 0.00 C ATOM 101 OG1 THR A 7 6.783 -2.593 11.167 1.00 0.00 O ATOM 102 CG2 THR A 7 5.083 -0.893 11.397 1.00 0.00 C ATOM 0 H THR A 7 6.150 -3.861 8.873 1.00 0.00 H new ATOM 0 HA THR A 7 4.184 -3.406 10.932 1.00 0.00 H new ATOM 0 HB THR A 7 6.085 -1.444 9.593 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.447 -1.927 11.441 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.844 -0.171 11.693 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.282 -0.378 10.867 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.677 -1.378 12.285 1.00 0.00 H new ATOM 110 N SER A 8 3.703 -2.387 7.889 1.00 0.00 N ATOM 111 CA SER A 8 2.733 -1.767 6.994 1.00 0.00 C ATOM 112 C SER A 8 1.320 -2.227 7.335 1.00 0.00 C ATOM 113 O SER A 8 0.359 -1.466 7.221 1.00 0.00 O ATOM 114 CB SER A 8 3.053 -2.111 5.539 1.00 0.00 C ATOM 115 OG SER A 8 2.552 -3.391 5.196 1.00 0.00 O ATOM 0 H SER A 8 4.455 -2.890 7.417 1.00 0.00 H new ATOM 0 HA SER A 8 2.792 -0.686 7.124 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.619 -1.359 4.880 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.132 -2.086 5.385 1.00 0.00 H new ATOM 0 HG SER A 8 2.842 -4.046 5.865 1.00 0.00 H new ATOM 121 N GLU A 9 1.208 -3.482 7.757 1.00 0.00 N ATOM 122 CA GLU A 9 -0.079 -4.061 8.118 1.00 0.00 C ATOM 123 C GLU A 9 -0.317 -3.964 9.620 1.00 0.00 C ATOM 124 O GLU A 9 -1.428 -3.674 10.065 1.00 0.00 O ATOM 125 CB GLU A 9 -0.140 -5.521 7.668 1.00 0.00 C ATOM 126 CG GLU A 9 0.334 -5.733 6.240 1.00 0.00 C ATOM 127 CD GLU A 9 1.083 -7.035 6.056 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.554 -7.995 5.497 1.00 0.00 O ATOM 0 H GLU A 9 1.998 -4.120 7.857 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.863 -3.498 7.612 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.470 -6.126 8.339 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.165 -5.879 7.759 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.526 -5.717 5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.980 -4.904 5.950 1.00 0.00 H new ATOM 135 N PHE A 10 0.733 -4.201 10.396 1.00 0.00 N ATOM 136 CA PHE A 10 0.635 -4.133 11.849 1.00 0.00 C ATOM 137 C PHE A 10 0.341 -2.706 12.300 1.00 0.00 C ATOM 138 O PHE A 10 -0.303 -2.486 13.326 1.00 0.00 O ATOM 139 CB PHE A 10 1.928 -4.635 12.497 1.00 0.00 C ATOM 140 CG PHE A 10 1.707 -5.723 13.509 1.00 0.00 C ATOM 141 CD1 PHE A 10 0.802 -5.551 14.545 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.403 -6.918 13.425 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.596 -6.550 15.477 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.202 -7.921 14.354 1.00 0.00 C ATOM 145 CZ PHE A 10 1.297 -7.736 15.382 1.00 0.00 C ATOM 0 H PHE A 10 1.660 -4.441 10.045 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.187 -4.774 12.166 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.596 -5.004 11.719 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.432 -3.798 12.979 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.252 -4.625 14.625 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.111 -7.067 12.624 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.112 -6.404 16.279 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.751 -8.848 14.277 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.138 -8.518 16.110 1.00 0.00 H new HETATM 155 C PH8 A 11 0.480 0.485 10.541 1.00 0.00 C HETATM 156 N PH8 A 11 0.813 -1.740 11.519 1.00 0.00 N HETATM 157 O PH8 A 11 0.777 1.679 10.523 1.00 0.00 O HETATM 158 CA PH8 A 11 0.601 -0.331 11.825 1.00 0.00 C HETATM 159 CB PH8 A 11 1.751 0.205 12.680 1.00 0.00 C HETATM 160 CG PH8 A 11 3.682 0.712 15.274 1.00 0.00 C HETATM 161 CI PH8 A 11 1.469 0.163 14.173 1.00 0.00 C HETATM 162 CJ PH8 A 11 2.669 -0.350 14.955 1.00 0.00 C HETATM 163 CZ PH8 A 11 5.559 2.675 15.866 1.00 0.00 C HETATM 164 CD1 PH8 A 11 4.803 0.880 14.477 1.00 0.00 C HETATM 165 CD2 PH8 A 11 3.515 1.540 16.373 1.00 0.00 C HETATM 166 CE1 PH8 A 11 5.737 1.855 14.768 1.00 0.00 C HETATM 167 CE2 PH8 A 11 4.446 2.517 16.669 1.00 0.00 C HETATM 181 N NH2 A 12 0.051 -0.164 9.463 1.00 0.00 N TER 184 NH2 A 12