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 HZ2 : 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= -1.48 K(o=-1.5,f=-2.4!) USER MOD Single : A 1 HIS N :NH3+ -169:sc= -0.0177 (180deg=-0.157) USER MOD Single : A 5 LYS NZ :NH3+ -110:sc= 0.651 (180deg=-3.82!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00209 USER MOD Single : A 8 SER OG : rot -45:sc= -0.2 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.122 -8.781 -0.101 1.00 0.00 N ATOM 2 CA HIS A 1 11.360 -9.049 1.341 1.00 0.00 C ATOM 3 C HIS A 1 10.081 -8.867 2.153 1.00 0.00 C ATOM 4 O HIS A 1 9.846 -9.580 3.128 1.00 0.00 O ATOM 5 CB HIS A 1 12.447 -8.094 1.841 1.00 0.00 C ATOM 6 CG HIS A 1 13.619 -8.792 2.461 1.00 0.00 C ATOM 7 ND1 HIS A 1 14.585 -8.134 3.193 1.00 0.00 N ATOM 8 CD2 HIS A 1 13.978 -10.098 2.455 1.00 0.00 C ATOM 9 CE1 HIS A 1 15.487 -9.005 3.610 1.00 0.00 C ATOM 10 NE2 HIS A 1 15.142 -10.203 3.176 1.00 0.00 N ATOM 0 H1 HIS A 1 11.948 -9.089 -0.652 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.280 -9.304 -0.417 1.00 0.00 H new ATOM 0 H3 HIS A 1 10.970 -7.762 -0.244 1.00 0.00 H new ATOM 0 HA HIS A 1 11.683 -10.083 1.466 1.00 0.00 H new ATOM 0 HB2 HIS A 1 12.797 -7.486 1.007 1.00 0.00 H new ATOM 0 HB3 HIS A 1 12.012 -7.412 2.572 1.00 0.00 H new ATOM 0 HD2 HIS A 1 13.448 -10.906 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 1 16.359 -8.776 4.205 1.00 0.00 H new ATOM 0 HE2 HIS A 1 15.657 -11.067 3.348 1.00 0.00 H new HETATM 21 N AIB A 2 9.258 -7.907 1.743 1.00 0.00 N HETATM 22 CA AIB A 2 7.996 -7.627 2.433 1.00 0.00 C HETATM 23 C AIB A 2 8.276 -7.256 3.892 1.00 0.00 C HETATM 24 O AIB A 2 7.411 -7.405 4.755 1.00 0.00 O HETATM 25 CB1 AIB A 2 7.097 -8.846 2.375 1.00 0.00 C HETATM 26 CB2 AIB A 2 7.273 -6.488 1.741 1.00 0.00 C HETATM 0 H AIB A 2 9.439 -7.308 0.937 1.00 0.00 H new HETATM 0 HB11 AIB A 2 6.160 -8.632 2.890 1.00 0.00 H new HETATM 0 HB12 AIB A 2 6.890 -9.097 1.334 1.00 0.00 H new HETATM 0 HB13 AIB A 2 7.593 -9.687 2.859 1.00 0.00 H new HETATM 0 HB21 AIB A 2 6.335 -6.284 2.258 1.00 0.00 H new HETATM 0 HB22 AIB A 2 7.899 -5.596 1.759 1.00 0.00 H new HETATM 0 HB23 AIB A 2 7.064 -6.764 0.707 1.00 0.00 H new ATOM 34 N GLU A 3 9.486 -6.772 4.159 1.00 0.00 N ATOM 35 CA GLU A 3 9.871 -6.382 5.510 1.00 0.00 C ATOM 36 C GLU A 3 9.094 -5.150 5.964 1.00 0.00 C ATOM 37 O GLU A 3 8.866 -4.953 7.158 1.00 0.00 O ATOM 38 CB GLU A 3 11.374 -6.104 5.575 1.00 0.00 C ATOM 39 CG GLU A 3 12.230 -7.309 5.221 1.00 0.00 C ATOM 40 CD GLU A 3 12.715 -8.060 6.445 1.00 0.00 C ATOM 41 OE1 GLU A 3 12.816 -7.436 7.523 1.00 0.00 O ATOM 42 OE2 GLU A 3 12.994 -9.271 6.327 1.00 0.00 O ATOM 0 H GLU A 3 10.215 -6.641 3.458 1.00 0.00 H new ATOM 0 HA GLU A 3 9.632 -7.207 6.181 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.614 -5.286 4.896 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.630 -5.769 6.580 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.655 -7.985 4.589 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.090 -6.980 4.637 1.00 0.00 H new ATOM 49 N GLY A 4 8.691 -4.323 5.005 1.00 0.00 N ATOM 50 CA GLY A 4 7.946 -3.122 5.329 1.00 0.00 C ATOM 51 C GLY A 4 6.471 -3.392 5.551 1.00 0.00 C ATOM 52 O GLY A 4 5.788 -2.619 6.223 1.00 0.00 O ATOM 0 H GLY A 4 8.867 -4.463 4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.367 -2.669 6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.062 -2.399 4.522 1.00 0.00 H new ATOM 56 N LYS A 5 5.975 -4.489 4.985 1.00 0.00 N ATOM 57 CA LYS A 5 4.569 -4.849 5.130 1.00 0.00 C ATOM 58 C LYS A 5 4.237 -5.174 6.581 1.00 0.00 C ATOM 59 O LYS A 5 3.209 -4.741 7.102 1.00 0.00 O ATOM 60 CB LYS A 5 4.226 -6.048 4.243 1.00 0.00 C ATOM 61 CG LYS A 5 2.764 -6.462 4.321 1.00 0.00 C ATOM 62 CD LYS A 5 2.592 -7.795 5.037 1.00 0.00 C ATOM 63 CE LYS A 5 2.356 -7.614 6.531 1.00 0.00 C ATOM 64 NZ LYS A 5 1.408 -6.539 6.816 1.00 0.00 N ATOM 0 H LYS A 5 6.524 -5.141 4.424 1.00 0.00 H new ATOM 0 HA LYS A 5 3.973 -3.992 4.818 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.473 -5.807 3.209 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.851 -6.893 4.531 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.196 -5.693 4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.352 -6.534 3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.752 -8.335 4.600 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.480 -8.407 4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.982 -8.547 6.953 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.305 -7.399 7.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.911 -5.738 7.249 1.00 0.00 H new ATOM 76 N PHE A 6 5.112 -5.947 7.225 1.00 0.00 N ATOM 77 CA PHE A 6 4.921 -6.348 8.620 1.00 0.00 C ATOM 78 C PHE A 6 4.328 -5.215 9.452 1.00 0.00 C ATOM 79 O PHE A 6 3.281 -5.375 10.082 1.00 0.00 O ATOM 80 CB PHE A 6 6.252 -6.794 9.228 1.00 0.00 C ATOM 81 CG PHE A 6 6.096 -7.741 10.384 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.863 -7.261 11.663 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.182 -9.110 10.192 1.00 0.00 C ATOM 84 CE1 PHE A 6 5.720 -8.129 12.729 1.00 0.00 C ATOM 85 CE2 PHE A 6 6.039 -9.984 11.254 1.00 0.00 C ATOM 86 CZ PHE A 6 5.808 -9.492 12.524 1.00 0.00 C ATOM 0 H PHE A 6 5.965 -6.310 6.800 1.00 0.00 H new ATOM 0 HA PHE A 6 4.218 -7.181 8.632 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.853 -7.273 8.455 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.803 -5.914 9.561 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.792 -6.196 11.829 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.363 -9.499 9.201 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.540 -7.742 13.721 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.108 -11.049 11.091 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.696 -10.172 13.355 1.00 0.00 H new ATOM 96 N THR A 7 5.001 -4.072 9.451 1.00 0.00 N ATOM 97 CA THR A 7 4.537 -2.921 10.210 1.00 0.00 C ATOM 98 C THR A 7 3.487 -2.127 9.440 1.00 0.00 C ATOM 99 O THR A 7 2.705 -1.386 10.033 1.00 0.00 O ATOM 100 CB THR A 7 5.701 -1.987 10.590 1.00 0.00 C ATOM 101 OG1 THR A 7 6.945 -2.691 10.495 1.00 0.00 O ATOM 102 CG2 THR A 7 5.525 -1.450 12.002 1.00 0.00 C ATOM 0 H THR A 7 5.867 -3.918 8.935 1.00 0.00 H new ATOM 0 HA THR A 7 4.086 -3.313 11.121 1.00 0.00 H new ATOM 0 HB THR A 7 5.705 -1.147 9.896 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.680 -2.090 10.736 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.359 -0.793 12.248 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.592 -0.891 12.065 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.498 -2.281 12.707 1.00 0.00 H new ATOM 110 N SER A 8 3.465 -2.288 8.121 1.00 0.00 N ATOM 111 CA SER A 8 2.495 -1.583 7.292 1.00 0.00 C ATOM 112 C SER A 8 1.077 -1.904 7.749 1.00 0.00 C ATOM 113 O SER A 8 0.204 -1.035 7.765 1.00 0.00 O ATOM 114 CB SER A 8 2.668 -1.966 5.822 1.00 0.00 C ATOM 115 OG SER A 8 2.034 -3.201 5.538 1.00 0.00 O ATOM 0 H SER A 8 4.103 -2.896 7.607 1.00 0.00 H new ATOM 0 HA SER A 8 2.667 -0.512 7.397 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.249 -1.185 5.188 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.729 -2.035 5.584 1.00 0.00 H new ATOM 0 HG SER A 8 2.250 -3.849 6.241 1.00 0.00 H new ATOM 121 N GLU A 9 0.861 -3.161 8.124 1.00 0.00 N ATOM 122 CA GLU A 9 -0.445 -3.611 8.587 1.00 0.00 C ATOM 123 C GLU A 9 -0.560 -3.475 10.100 1.00 0.00 C ATOM 124 O GLU A 9 -1.587 -3.036 10.617 1.00 0.00 O ATOM 125 CB GLU A 9 -0.681 -5.062 8.170 1.00 0.00 C ATOM 126 CG GLU A 9 -0.643 -5.270 6.665 1.00 0.00 C ATOM 127 CD GLU A 9 0.208 -6.453 6.254 1.00 0.00 C ATOM 128 OE1 GLU A 9 -0.311 -7.507 5.884 1.00 0.00 O ATOM 0 H GLU A 9 1.577 -3.887 8.116 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.206 -2.981 8.127 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.075 -5.694 8.636 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.649 -5.389 8.550 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.659 -5.415 6.298 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.257 -4.369 6.189 1.00 0.00 H new ATOM 135 N PHE A 10 0.502 -3.847 10.805 1.00 0.00 N ATOM 136 CA PHE A 10 0.515 -3.757 12.260 1.00 0.00 C ATOM 137 C PHE A 10 0.366 -2.305 12.704 1.00 0.00 C ATOM 138 O PHE A 10 -0.371 -2.002 13.642 1.00 0.00 O ATOM 139 CB PHE A 10 1.809 -4.351 12.823 1.00 0.00 C ATOM 140 CG PHE A 10 1.581 -5.515 13.744 1.00 0.00 C ATOM 141 CD1 PHE A 10 0.847 -5.360 14.909 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.102 -6.764 13.445 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.636 -6.430 15.758 1.00 0.00 C ATOM 144 CE2 PHE A 10 1.894 -7.837 14.290 1.00 0.00 C ATOM 145 CZ PHE A 10 1.160 -7.669 15.449 1.00 0.00 C ATOM 0 H PHE A 10 1.362 -4.212 10.395 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.328 -4.330 12.647 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.443 -4.671 11.996 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.353 -3.574 13.360 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.435 -4.393 15.156 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.677 -6.900 12.541 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.061 -6.297 16.663 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.304 -8.806 14.045 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.997 -8.506 16.112 1.00 0.00 H new HETATM 155 C PH8 A 11 0.377 0.792 11.185 1.00 0.00 C HETATM 156 N PH8 A 11 1.071 -1.413 12.016 1.00 0.00 N HETATM 157 O PH8 A 11 -0.260 1.822 11.406 1.00 0.00 O HETATM 158 CA PH8 A 11 1.022 0.010 12.327 1.00 0.00 C HETATM 159 CB PH8 A 11 2.430 0.543 12.595 1.00 0.00 C HETATM 160 CG PH8 A 11 3.608 -1.452 15.670 1.00 0.00 C HETATM 161 CI PH8 A 11 2.896 0.337 14.027 1.00 0.00 C HETATM 162 CJ PH8 A 11 2.824 -1.127 14.431 1.00 0.00 C HETATM 163 CZ PH8 A 11 5.059 -2.054 17.963 1.00 0.00 C HETATM 164 CD1 PH8 A 11 3.090 -1.178 16.926 1.00 0.00 C HETATM 165 CD2 PH8 A 11 4.863 -2.032 15.579 1.00 0.00 C HETATM 166 CE1 PH8 A 11 3.809 -1.477 18.068 1.00 0.00 C HETATM 167 CE2 PH8 A 11 5.587 -2.332 16.717 1.00 0.00 C HETATM 181 N NH2 A 12 0.539 0.297 9.961 1.00 0.00 N TER 184 NH2 A 12