USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 hydrogens (0 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 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.5 (180deg=-0.5) USER MOD Single : A 29 ASN : amide:sc= -4.4! K(o=-4.4!,f=-1.2) USER MOD Single : A 34 GLN : amide:sc= -1.86 K(o=-1.9,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.159 -2.052 -0.883 1.00 0.00 N ATOM 59 CA TYR A 27 8.105 -0.686 -1.485 1.00 0.00 C ATOM 60 C TYR A 27 8.729 0.365 -0.569 1.00 0.00 C ATOM 61 O TYR A 27 9.740 0.968 -0.883 1.00 0.00 O ATOM 62 CB TYR A 27 6.632 -0.333 -1.774 1.00 0.00 C ATOM 63 CG TYR A 27 6.297 -0.665 -3.229 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.848 0.094 -4.242 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.454 -1.709 -3.553 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.563 -0.187 -5.557 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.171 -1.987 -4.871 1.00 0.00 C ATOM 68 CZ TYR A 27 5.721 -1.229 -5.875 1.00 0.00 C ATOM 69 OH TYR A 27 5.425 -1.523 -7.185 1.00 0.00 O ATOM 0 HA TYR A 27 8.684 -0.689 -2.409 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.977 -0.890 -1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.458 0.726 -1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.508 0.914 -4.000 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.015 -2.310 -2.770 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.001 0.411 -6.343 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.512 -2.807 -5.117 1.00 0.00 H new ATOM 0 HH TYR A 27 4.816 -2.290 -7.219 1.00 0.00 H new ATOM 79 N LYS A 28 8.104 0.557 0.559 1.00 0.00 N ATOM 80 CA LYS A 28 8.617 1.567 1.537 1.00 0.00 C ATOM 81 C LYS A 28 10.133 1.448 1.761 1.00 0.00 C ATOM 82 O LYS A 28 10.869 2.404 1.587 1.00 0.00 O ATOM 83 CB LYS A 28 7.791 1.377 2.850 1.00 0.00 C ATOM 84 CG LYS A 28 8.197 2.441 3.898 1.00 0.00 C ATOM 85 CD LYS A 28 9.252 1.856 4.848 1.00 0.00 C ATOM 86 CE LYS A 28 10.151 2.995 5.344 1.00 0.00 C ATOM 87 NZ LYS A 28 10.948 3.480 4.172 1.00 0.00 N ATOM 0 H LYS A 28 7.261 0.061 0.849 1.00 0.00 H new ATOM 0 HA LYS A 28 8.484 2.578 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.726 1.458 2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.959 0.378 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.594 3.325 3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.322 2.761 4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.769 1.361 5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.847 1.101 4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.551 3.804 5.761 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.811 2.645 6.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.571 4.256 4.473 1.00 0.00 H new ATOM 99 N ASN A 29 10.583 0.277 2.120 1.00 0.00 N ATOM 100 CA ASN A 29 12.061 0.119 2.352 1.00 0.00 C ATOM 101 C ASN A 29 12.905 -0.064 1.078 1.00 0.00 C ATOM 102 O ASN A 29 14.013 -0.557 1.137 1.00 0.00 O ATOM 103 CB ASN A 29 12.327 -1.100 3.296 1.00 0.00 C ATOM 104 CG ASN A 29 12.144 -0.774 4.788 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.344 -1.629 5.626 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.775 0.403 5.207 1.00 0.00 N ATOM 0 H ASN A 29 10.017 -0.559 2.261 1.00 0.00 H new ATOM 0 HA ASN A 29 12.375 1.061 2.802 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.653 -1.913 3.025 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.343 -1.460 3.133 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.665 0.577 6.206 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.597 1.150 4.536 1.00 0.00 H new ATOM 113 N LEU A 30 12.389 0.340 -0.051 1.00 0.00 N ATOM 114 CA LEU A 30 13.152 0.205 -1.336 1.00 0.00 C ATOM 115 C LEU A 30 13.707 1.604 -1.584 1.00 0.00 C ATOM 116 O LEU A 30 14.898 1.799 -1.695 1.00 0.00 O ATOM 117 CB LEU A 30 12.159 -0.281 -2.451 1.00 0.00 C ATOM 118 CG LEU A 30 12.324 0.467 -3.804 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.727 0.256 -4.406 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.280 -0.062 -4.788 1.00 0.00 C ATOM 0 H LEU A 30 11.465 0.762 -0.144 1.00 0.00 H new ATOM 0 HA LEU A 30 13.963 -0.523 -1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.306 -1.348 -2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.137 -0.151 -2.096 1.00 0.00 H new ATOM 0 HG LEU A 30 12.190 1.533 -3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.802 0.795 -5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.480 0.631 -3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.892 -0.807 -4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.385 0.455 -5.742 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.429 -1.132 -4.936 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.281 0.113 -4.388 1.00 0.00 H new ATOM 132 N LEU A 31 12.836 2.576 -1.658 1.00 0.00 N ATOM 133 CA LEU A 31 13.346 3.971 -1.895 1.00 0.00 C ATOM 134 C LEU A 31 14.303 4.319 -0.731 1.00 0.00 C ATOM 135 O LEU A 31 15.083 5.247 -0.780 1.00 0.00 O ATOM 136 CB LEU A 31 12.120 4.923 -1.977 1.00 0.00 C ATOM 137 CG LEU A 31 11.182 4.779 -0.748 1.00 0.00 C ATOM 138 CD1 LEU A 31 11.460 5.923 0.260 1.00 0.00 C ATOM 139 CD2 LEU A 31 9.716 4.847 -1.212 1.00 0.00 C ATOM 0 H LEU A 31 11.825 2.478 -1.569 1.00 0.00 H new ATOM 0 HA LEU A 31 13.900 4.069 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 31 12.467 5.954 -2.048 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.559 4.712 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 31 11.367 3.820 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.800 5.818 1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.498 5.873 0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.279 6.884 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.056 4.746 -0.350 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.533 5.805 -1.699 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.519 4.038 -1.916 1.00 0.00 H new ATOM 151 N GLU A 32 14.192 3.524 0.304 1.00 0.00 N ATOM 152 CA GLU A 32 15.036 3.690 1.522 1.00 0.00 C ATOM 153 C GLU A 32 16.185 2.642 1.451 1.00 0.00 C ATOM 154 O GLU A 32 16.681 2.250 2.487 1.00 0.00 O ATOM 155 CB GLU A 32 14.212 3.404 2.801 1.00 0.00 C ATOM 156 CG GLU A 32 12.908 4.246 2.969 1.00 0.00 C ATOM 157 CD GLU A 32 12.226 3.761 4.256 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.881 3.662 5.278 1.00 0.00 O ATOM 0 H GLU A 32 13.533 2.747 0.354 1.00 0.00 H new ATOM 0 HA GLU A 32 15.415 4.711 1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.944 2.348 2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.849 3.578 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.140 5.309 3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.250 4.114 2.110 1.00 0.00 H new ATOM 165 N ARG A 33 16.597 2.212 0.282 1.00 0.00 N ATOM 166 CA ARG A 33 17.708 1.192 0.213 1.00 0.00 C ATOM 167 C ARG A 33 19.068 1.828 -0.108 1.00 0.00 C ATOM 168 O ARG A 33 20.066 1.491 0.500 1.00 0.00 O ATOM 169 CB ARG A 33 17.314 0.091 -0.869 1.00 0.00 C ATOM 170 CG ARG A 33 17.233 0.596 -2.352 1.00 0.00 C ATOM 171 CD ARG A 33 18.387 0.072 -3.252 1.00 0.00 C ATOM 172 NE ARG A 33 18.183 -1.405 -3.489 1.00 0.00 N ATOM 173 CZ ARG A 33 19.085 -2.333 -3.297 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.279 -2.013 -2.889 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.750 -3.570 -3.533 1.00 0.00 N ATOM 0 H ARG A 33 16.223 2.514 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 33 17.821 0.728 1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 33 18.042 -0.718 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.348 -0.332 -0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.280 0.286 -2.781 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.246 1.686 -2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.400 0.609 -4.201 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.350 0.248 -2.773 1.00 0.00 H new ATOM 0 HE ARG A 33 17.268 -1.704 -3.826 1.00 0.00 H new ATOM 0 HH11 ARG A 33 20.514 -1.035 -2.718 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.979 -2.740 -2.741 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.808 -3.790 -3.857 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.429 -4.318 -3.393 1.00 0.00 H new ATOM 189 N GLN A 34 19.085 2.724 -1.059 1.00 0.00 N ATOM 190 CA GLN A 34 20.349 3.423 -1.467 1.00 0.00 C ATOM 191 C GLN A 34 21.220 3.845 -0.268 1.00 0.00 C ATOM 192 O GLN A 34 22.424 3.693 -0.293 1.00 0.00 O ATOM 193 CB GLN A 34 20.002 4.689 -2.305 1.00 0.00 C ATOM 194 CG GLN A 34 19.159 4.373 -3.583 1.00 0.00 C ATOM 195 CD GLN A 34 19.867 3.366 -4.503 1.00 0.00 C ATOM 196 OE1 GLN A 34 19.982 2.201 -4.184 1.00 0.00 O ATOM 197 NE2 GLN A 34 20.357 3.750 -5.643 1.00 0.00 N ATOM 0 H GLN A 34 18.259 3.010 -1.585 1.00 0.00 H new ATOM 0 HA GLN A 34 20.924 2.708 -2.056 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.451 5.391 -1.679 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.926 5.185 -2.601 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.188 3.975 -3.288 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.972 5.296 -4.131 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.272 4.724 -5.932 1.00 0.00 H new ATOM 0 HE22 GLN A 34 20.826 3.077 -6.249 1.00 0.00 H new