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 HZ3 : 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 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -2.06 K(o=-2.1,f=-0.00063) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.006 -2.033 -0.996 1.00 0.00 N ATOM 59 CA TYR A 27 7.900 -0.741 -1.733 1.00 0.00 C ATOM 60 C TYR A 27 8.645 0.299 -0.899 1.00 0.00 C ATOM 61 O TYR A 27 9.634 0.864 -1.316 1.00 0.00 O ATOM 62 CB TYR A 27 6.395 -0.407 -1.872 1.00 0.00 C ATOM 63 CG TYR A 27 6.050 0.273 -3.205 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.185 -0.417 -4.392 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.586 1.573 -3.239 1.00 0.00 C ATOM 66 CE1 TYR A 27 5.857 0.185 -5.588 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.259 2.169 -4.437 1.00 0.00 C ATOM 68 CZ TYR A 27 5.391 1.480 -5.622 1.00 0.00 C ATOM 69 OH TYR A 27 5.057 2.064 -6.826 1.00 0.00 O ATOM 0 HA TYR A 27 8.335 -0.773 -2.732 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.815 -1.325 -1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.096 0.244 -1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.549 -1.434 -4.384 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.479 2.127 -2.318 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.967 -0.366 -6.510 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.896 3.186 -4.447 1.00 0.00 H new ATOM 0 HH TYR A 27 4.745 2.980 -6.670 1.00 0.00 H new ATOM 79 N LYS A 28 8.143 0.519 0.283 1.00 0.00 N ATOM 80 CA LYS A 28 8.765 1.513 1.210 1.00 0.00 C ATOM 81 C LYS A 28 10.291 1.320 1.253 1.00 0.00 C ATOM 82 O LYS A 28 11.063 2.194 0.900 1.00 0.00 O ATOM 83 CB LYS A 28 8.086 1.311 2.600 1.00 0.00 C ATOM 84 CG LYS A 28 8.252 2.552 3.528 1.00 0.00 C ATOM 85 CD LYS A 28 9.717 2.758 3.961 1.00 0.00 C ATOM 86 CE LYS A 28 10.234 4.105 3.454 1.00 0.00 C ATOM 87 NZ LYS A 28 11.689 4.134 3.800 1.00 0.00 N ATOM 0 H LYS A 28 7.318 0.048 0.654 1.00 0.00 H new ATOM 0 HA LYS A 28 8.608 2.539 0.877 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.025 1.107 2.457 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.516 0.436 3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.899 3.443 3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.626 2.430 4.412 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.792 2.717 5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.337 1.952 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.085 4.202 2.379 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.702 4.931 3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.104 5.032 3.479 1.00 0.00 H new ATOM 99 N ASN A 29 10.714 0.157 1.668 1.00 0.00 N ATOM 100 CA ASN A 29 12.179 -0.133 1.755 1.00 0.00 C ATOM 101 C ASN A 29 12.945 -0.175 0.423 1.00 0.00 C ATOM 102 O ASN A 29 13.960 -0.837 0.340 1.00 0.00 O ATOM 103 CB ASN A 29 12.380 -1.492 2.507 1.00 0.00 C ATOM 104 CG ASN A 29 11.943 -1.420 3.976 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.068 -2.374 4.712 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.422 -0.339 4.474 1.00 0.00 N ATOM 0 H ASN A 29 10.106 -0.611 1.953 1.00 0.00 H new ATOM 0 HA ASN A 29 12.605 0.714 2.292 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.812 -2.272 2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.430 -1.779 2.457 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.135 -0.315 5.452 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.300 0.486 3.886 1.00 0.00 H new ATOM 113 N LEU A 30 12.465 0.505 -0.586 1.00 0.00 N ATOM 114 CA LEU A 30 13.171 0.521 -1.893 1.00 0.00 C ATOM 115 C LEU A 30 13.851 1.890 -1.774 1.00 0.00 C ATOM 116 O LEU A 30 15.058 1.982 -1.796 1.00 0.00 O ATOM 117 CB LEU A 30 12.115 0.431 -3.043 1.00 0.00 C ATOM 118 CG LEU A 30 12.580 1.150 -4.308 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.970 0.657 -4.805 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.545 0.946 -5.445 1.00 0.00 C ATOM 0 H LEU A 30 11.606 1.054 -0.556 1.00 0.00 H new ATOM 0 HA LEU A 30 13.866 -0.290 -2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.919 -0.616 -3.273 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.174 0.865 -2.705 1.00 0.00 H new ATOM 0 HG LEU A 30 12.670 2.205 -4.050 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.249 1.203 -5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.716 0.831 -4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.920 -0.409 -5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.885 1.462 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.441 -0.118 -5.656 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.581 1.351 -5.137 1.00 0.00 H new ATOM 132 N LEU A 31 13.079 2.941 -1.637 1.00 0.00 N ATOM 133 CA LEU A 31 13.691 4.299 -1.506 1.00 0.00 C ATOM 134 C LEU A 31 14.738 4.271 -0.370 1.00 0.00 C ATOM 135 O LEU A 31 15.717 4.988 -0.404 1.00 0.00 O ATOM 136 CB LEU A 31 12.562 5.324 -1.205 1.00 0.00 C ATOM 137 CG LEU A 31 11.782 5.666 -2.513 1.00 0.00 C ATOM 138 CD1 LEU A 31 10.494 6.447 -2.158 1.00 0.00 C ATOM 139 CD2 LEU A 31 12.656 6.587 -3.405 1.00 0.00 C ATOM 0 H LEU A 31 12.060 2.917 -1.610 1.00 0.00 H new ATOM 0 HA LEU A 31 14.193 4.592 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.878 4.915 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.989 6.232 -0.780 1.00 0.00 H new ATOM 0 HG LEU A 31 11.539 4.739 -3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.950 6.686 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.865 5.836 -1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.759 7.370 -1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.114 6.828 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.884 7.506 -2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 31 13.584 6.075 -3.657 1.00 0.00 H new ATOM 151 N GLU A 32 14.513 3.432 0.614 1.00 0.00 N ATOM 152 CA GLU A 32 15.477 3.335 1.760 1.00 0.00 C ATOM 153 C GLU A 32 16.466 2.165 1.624 1.00 0.00 C ATOM 154 O GLU A 32 16.989 1.693 2.610 1.00 0.00 O ATOM 155 CB GLU A 32 14.698 3.159 3.105 1.00 0.00 C ATOM 156 CG GLU A 32 14.029 4.481 3.550 1.00 0.00 C ATOM 157 CD GLU A 32 12.617 4.547 2.967 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.434 4.944 1.831 1.00 0.00 O ATOM 0 H GLU A 32 13.706 2.811 0.674 1.00 0.00 H new ATOM 0 HA GLU A 32 16.048 4.263 1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.938 2.387 2.988 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.383 2.817 3.881 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.990 4.535 4.638 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.617 5.333 3.209 1.00 0.00 H new ATOM 165 N ARG A 33 16.713 1.707 0.426 1.00 0.00 N ATOM 166 CA ARG A 33 17.682 0.569 0.266 1.00 0.00 C ATOM 167 C ARG A 33 19.054 1.097 -0.199 1.00 0.00 C ATOM 168 O ARG A 33 20.044 0.392 -0.218 1.00 0.00 O ATOM 169 CB ARG A 33 17.052 -0.414 -0.736 1.00 0.00 C ATOM 170 CG ARG A 33 17.018 0.123 -2.176 1.00 0.00 C ATOM 171 CD ARG A 33 18.184 -0.437 -2.974 1.00 0.00 C ATOM 172 NE ARG A 33 18.042 -1.936 -3.008 1.00 0.00 N ATOM 173 CZ ARG A 33 17.699 -2.606 -4.078 1.00 0.00 C ATOM 174 NH1 ARG A 33 17.412 -1.971 -5.177 1.00 0.00 N ATOM 175 NH2 ARG A 33 17.643 -3.907 -4.011 1.00 0.00 N ATOM 0 H ARG A 33 16.298 2.059 -0.437 1.00 0.00 H new ATOM 0 HA ARG A 33 17.865 0.055 1.210 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.612 -1.349 -0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.035 -0.645 -0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.077 -0.152 -2.652 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.064 1.212 -2.167 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.185 -0.030 -3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.132 -0.153 -2.516 1.00 0.00 H new ATOM 0 HE ARG A 33 18.223 -2.457 -2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 33 17.455 -0.952 -5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.144 -2.492 -6.012 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.864 -4.383 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.378 -4.449 -4.833 1.00 0.00 H new ATOM 189 N GLN A 34 19.049 2.350 -0.574 1.00 0.00 N ATOM 190 CA GLN A 34 20.281 3.062 -1.060 1.00 0.00 C ATOM 191 C GLN A 34 20.845 3.927 0.089 1.00 0.00 C ATOM 192 O GLN A 34 22.022 3.881 0.389 1.00 0.00 O ATOM 193 CB GLN A 34 19.899 3.949 -2.272 1.00 0.00 C ATOM 194 CG GLN A 34 19.423 3.071 -3.461 1.00 0.00 C ATOM 195 CD GLN A 34 18.913 3.979 -4.591 1.00 0.00 C ATOM 196 OE1 GLN A 34 17.896 4.629 -4.468 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.560 4.076 -5.713 1.00 0.00 N ATOM 0 H GLN A 34 18.213 2.934 -0.564 1.00 0.00 H new ATOM 0 HA GLN A 34 21.042 2.346 -1.370 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.109 4.644 -1.987 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.757 4.549 -2.576 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.243 2.450 -3.820 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.631 2.396 -3.136 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.419 3.545 -5.854 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.209 4.683 -6.453 1.00 0.00 H new