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= -0.109 (180deg=-0.109) USER MOD Single : A 29 ASN : amide:sc= 0.351 K(o=0.35,f=-4.8!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.366 -1.820 -0.899 1.00 0.00 N ATOM 59 CA TYR A 27 8.445 -0.523 -1.649 1.00 0.00 C ATOM 60 C TYR A 27 9.237 0.449 -0.773 1.00 0.00 C ATOM 61 O TYR A 27 10.303 0.914 -1.135 1.00 0.00 O ATOM 62 CB TYR A 27 7.000 -0.015 -1.913 1.00 0.00 C ATOM 63 CG TYR A 27 7.007 0.994 -3.075 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.316 0.572 -4.359 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.707 2.327 -2.866 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.326 1.467 -5.412 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.717 3.218 -3.919 1.00 0.00 C ATOM 68 CZ TYR A 27 7.025 2.799 -5.194 1.00 0.00 C ATOM 69 OH TYR A 27 7.028 3.720 -6.224 1.00 0.00 O ATOM 0 HA TYR A 27 8.941 -0.628 -2.614 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.347 -0.855 -2.152 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.600 0.454 -1.014 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.551 -0.467 -4.538 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.463 2.673 -1.872 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.569 1.125 -6.407 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.480 4.257 -3.741 1.00 0.00 H new ATOM 0 HH TYR A 27 6.790 4.604 -5.873 1.00 0.00 H new ATOM 79 N LYS A 28 8.694 0.730 0.377 1.00 0.00 N ATOM 80 CA LYS A 28 9.358 1.659 1.345 1.00 0.00 C ATOM 81 C LYS A 28 10.852 1.285 1.478 1.00 0.00 C ATOM 82 O LYS A 28 11.778 2.064 1.319 1.00 0.00 O ATOM 83 CB LYS A 28 8.657 1.529 2.722 1.00 0.00 C ATOM 84 CG LYS A 28 9.185 2.613 3.675 1.00 0.00 C ATOM 85 CD LYS A 28 8.579 3.968 3.282 1.00 0.00 C ATOM 86 CE LYS A 28 9.397 5.071 3.912 1.00 0.00 C ATOM 87 NZ LYS A 28 10.717 5.106 3.210 1.00 0.00 N ATOM 0 H LYS A 28 7.803 0.351 0.697 1.00 0.00 H new ATOM 0 HA LYS A 28 9.281 2.687 0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.578 1.630 2.603 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.840 0.540 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.923 2.368 4.704 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.273 2.659 3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.571 4.077 2.197 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.543 4.029 3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.886 6.029 3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.534 4.887 4.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.308 5.857 3.620 1.00 0.00 H new ATOM 99 N ASN A 29 10.999 0.023 1.767 1.00 0.00 N ATOM 100 CA ASN A 29 12.346 -0.583 1.959 1.00 0.00 C ATOM 101 C ASN A 29 13.241 -0.594 0.751 1.00 0.00 C ATOM 102 O ASN A 29 14.342 -1.087 0.845 1.00 0.00 O ATOM 103 CB ASN A 29 12.187 -2.030 2.458 1.00 0.00 C ATOM 104 CG ASN A 29 11.199 -2.054 3.616 1.00 0.00 C ATOM 105 OD1 ASN A 29 10.036 -1.749 3.443 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.583 -2.397 4.806 1.00 0.00 N ATOM 0 H ASN A 29 10.223 -0.629 1.881 1.00 0.00 H new ATOM 0 HA ASN A 29 12.839 0.063 2.686 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.833 -2.670 1.649 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.151 -2.425 2.778 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.913 -2.407 5.575 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.555 -2.657 4.973 1.00 0.00 H new ATOM 113 N LEU A 30 12.744 -0.071 -0.327 1.00 0.00 N ATOM 114 CA LEU A 30 13.498 0.009 -1.605 1.00 0.00 C ATOM 115 C LEU A 30 13.961 1.480 -1.641 1.00 0.00 C ATOM 116 O LEU A 30 15.135 1.799 -1.669 1.00 0.00 O ATOM 117 CB LEU A 30 12.500 -0.418 -2.757 1.00 0.00 C ATOM 118 CG LEU A 30 12.712 0.378 -4.051 1.00 0.00 C ATOM 119 CD1 LEU A 30 14.132 0.144 -4.613 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.676 -0.074 -5.099 1.00 0.00 C ATOM 0 H LEU A 30 11.804 0.322 -0.377 1.00 0.00 H new ATOM 0 HA LEU A 30 14.364 -0.643 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.625 -1.481 -2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.475 -0.279 -2.414 1.00 0.00 H new ATOM 0 HG LEU A 30 12.592 1.439 -3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.259 0.718 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.871 0.464 -3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 30 14.269 -0.916 -4.827 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.822 0.489 -6.021 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.802 -1.138 -5.299 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.671 0.107 -4.719 1.00 0.00 H new ATOM 132 N LEU A 31 12.995 2.356 -1.621 1.00 0.00 N ATOM 133 CA LEU A 31 13.292 3.825 -1.650 1.00 0.00 C ATOM 134 C LEU A 31 14.249 4.196 -0.504 1.00 0.00 C ATOM 135 O LEU A 31 15.125 5.032 -0.628 1.00 0.00 O ATOM 136 CB LEU A 31 11.966 4.587 -1.516 1.00 0.00 C ATOM 137 CG LEU A 31 10.958 4.142 -2.619 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.616 4.839 -2.363 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.466 4.534 -4.030 1.00 0.00 C ATOM 0 H LEU A 31 12.003 2.120 -1.586 1.00 0.00 H new ATOM 0 HA LEU A 31 13.777 4.092 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.536 4.408 -0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.148 5.659 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 31 10.850 3.058 -2.580 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.898 4.538 -3.126 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.240 4.555 -1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.754 5.920 -2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.743 4.211 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.588 5.616 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.425 4.051 -4.219 1.00 0.00 H new ATOM 151 N GLU A 32 14.036 3.536 0.600 1.00 0.00 N ATOM 152 CA GLU A 32 14.879 3.780 1.811 1.00 0.00 C ATOM 153 C GLU A 32 15.960 2.701 1.935 1.00 0.00 C ATOM 154 O GLU A 32 16.504 2.466 2.993 1.00 0.00 O ATOM 155 CB GLU A 32 13.935 3.795 3.039 1.00 0.00 C ATOM 156 CG GLU A 32 13.102 5.090 2.979 1.00 0.00 C ATOM 157 CD GLU A 32 11.852 5.034 3.864 1.00 0.00 C ATOM 158 OE1 GLU A 32 11.947 4.930 5.072 1.00 0.00 O ATOM 0 H GLU A 32 13.308 2.831 0.719 1.00 0.00 H new ATOM 0 HA GLU A 32 15.400 4.735 1.740 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.283 2.921 3.030 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.511 3.754 3.964 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.723 5.931 3.288 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.803 5.277 1.948 1.00 0.00 H new ATOM 165 N ARG A 33 16.246 2.076 0.825 1.00 0.00 N ATOM 166 CA ARG A 33 17.293 1.000 0.795 1.00 0.00 C ATOM 167 C ARG A 33 18.500 1.736 0.282 1.00 0.00 C ATOM 168 O ARG A 33 19.586 1.565 0.796 1.00 0.00 O ATOM 169 CB ARG A 33 16.917 -0.161 -0.198 1.00 0.00 C ATOM 170 CG ARG A 33 17.339 -0.074 -1.717 1.00 0.00 C ATOM 171 CD ARG A 33 18.858 -0.297 -1.950 1.00 0.00 C ATOM 172 NE ARG A 33 19.097 -0.255 -3.439 1.00 0.00 N ATOM 173 CZ ARG A 33 19.276 -1.328 -4.175 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.209 -2.509 -3.628 1.00 0.00 N ATOM 175 NH2 ARG A 33 19.508 -1.182 -5.453 1.00 0.00 N ATOM 0 H ARG A 33 15.798 2.262 -0.072 1.00 0.00 H new ATOM 0 HA ARG A 33 17.429 0.523 1.766 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.343 -1.081 0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 33 15.833 -0.273 -0.169 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.779 -0.817 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.059 0.904 -2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.441 0.474 -1.446 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.173 -1.256 -1.538 1.00 0.00 H new ATOM 0 HE ARG A 33 19.121 0.655 -3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.018 -2.599 -2.630 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.348 -3.344 -4.198 1.00 0.00 H new ATOM 0 HH21 ARG A 33 19.547 -0.248 -5.861 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.650 -2.002 -6.043 1.00 0.00 H new ATOM 189 N GLN A 34 18.216 2.515 -0.745 1.00 0.00 N ATOM 190 CA GLN A 34 19.232 3.371 -1.457 1.00 0.00 C ATOM 191 C GLN A 34 20.441 3.570 -0.545 1.00 0.00 C ATOM 192 O GLN A 34 21.536 3.163 -0.871 1.00 0.00 O ATOM 193 CB GLN A 34 18.560 4.724 -1.806 1.00 0.00 C ATOM 194 CG GLN A 34 19.458 5.563 -2.732 1.00 0.00 C ATOM 195 CD GLN A 34 18.751 6.899 -2.956 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.665 7.713 -2.060 1.00 0.00 O ATOM 197 NE2 GLN A 34 18.229 7.177 -4.111 1.00 0.00 N ATOM 0 H GLN A 34 17.277 2.594 -1.135 1.00 0.00 H new ATOM 0 HA GLN A 34 19.576 2.897 -2.376 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.600 4.543 -2.290 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.356 5.279 -0.891 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.438 5.717 -2.281 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.620 5.050 -3.680 1.00 0.00 H new ATOM 0 HE21 GLN A 34 18.292 6.504 -4.875 1.00 0.00 H new ATOM 0 HE22 GLN A 34 17.755 8.069 -4.255 1.00 0.00 H new