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= -0.0601 (180deg=-0.0601) USER MOD Single : A 29 ASN : amide:sc= -0.0722! C(o=-0.072!,f=-4.3!) USER MOD Single : A 34 GLN : amide:sc= -0.739 K(o=-0.74,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 7.852 -2.021 -0.258 1.00 0.00 N ATOM 59 CA TYR A 27 8.155 -0.905 -1.213 1.00 0.00 C ATOM 60 C TYR A 27 9.141 0.035 -0.485 1.00 0.00 C ATOM 61 O TYR A 27 10.201 0.385 -0.975 1.00 0.00 O ATOM 62 CB TYR A 27 6.809 -0.210 -1.542 1.00 0.00 C ATOM 63 CG TYR A 27 6.740 0.270 -3.000 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.642 1.180 -3.516 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.739 -0.215 -3.823 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.539 1.595 -4.832 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.639 0.200 -5.131 1.00 0.00 C ATOM 68 CZ TYR A 27 6.536 1.108 -5.649 1.00 0.00 C ATOM 69 OH TYR A 27 6.432 1.525 -6.960 1.00 0.00 O ATOM 0 HA TYR A 27 8.607 -1.232 -2.150 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.989 -0.902 -1.351 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.670 0.641 -0.875 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.431 1.569 -2.890 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.027 -0.928 -3.434 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.250 2.307 -5.225 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.850 -0.190 -5.757 1.00 0.00 H new ATOM 0 HH TYR A 27 5.670 1.079 -7.386 1.00 0.00 H new ATOM 79 N LYS A 28 8.719 0.420 0.692 1.00 0.00 N ATOM 80 CA LYS A 28 9.503 1.332 1.594 1.00 0.00 C ATOM 81 C LYS A 28 11.002 0.937 1.533 1.00 0.00 C ATOM 82 O LYS A 28 11.904 1.695 1.214 1.00 0.00 O ATOM 83 CB LYS A 28 8.905 1.156 3.007 1.00 0.00 C ATOM 84 CG LYS A 28 9.576 2.099 4.009 1.00 0.00 C ATOM 85 CD LYS A 28 9.003 3.521 3.885 1.00 0.00 C ATOM 86 CE LYS A 28 9.924 4.435 4.677 1.00 0.00 C ATOM 87 NZ LYS A 28 11.124 4.675 3.817 1.00 0.00 N ATOM 0 H LYS A 28 7.824 0.128 1.085 1.00 0.00 H new ATOM 0 HA LYS A 28 9.441 2.379 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.833 1.352 2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.031 0.124 3.333 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.425 1.728 5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.652 2.118 3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.957 3.830 2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.986 3.564 4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.425 5.374 4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.210 3.974 5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.790 5.299 4.316 1.00 0.00 H new ATOM 99 N ASN A 29 11.170 -0.312 1.872 1.00 0.00 N ATOM 100 CA ASN A 29 12.479 -1.030 1.921 1.00 0.00 C ATOM 101 C ASN A 29 13.372 -0.869 0.716 1.00 0.00 C ATOM 102 O ASN A 29 14.536 -1.201 0.773 1.00 0.00 O ATOM 103 CB ASN A 29 12.211 -2.552 2.165 1.00 0.00 C ATOM 104 CG ASN A 29 11.058 -3.007 1.263 1.00 0.00 C ATOM 105 OD1 ASN A 29 9.968 -2.512 1.437 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.192 -3.895 0.318 1.00 0.00 N ATOM 0 H ASN A 29 10.387 -0.909 2.138 1.00 0.00 H new ATOM 0 HA ASN A 29 13.030 -0.564 2.738 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.109 -3.132 1.950 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.962 -2.727 3.212 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.389 -4.157 -0.253 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.100 -4.328 0.150 1.00 0.00 H new ATOM 113 N LEU A 30 12.786 -0.388 -0.328 1.00 0.00 N ATOM 114 CA LEU A 30 13.486 -0.136 -1.626 1.00 0.00 C ATOM 115 C LEU A 30 13.733 1.376 -1.639 1.00 0.00 C ATOM 116 O LEU A 30 14.851 1.828 -1.758 1.00 0.00 O ATOM 117 CB LEU A 30 12.541 -0.644 -2.766 1.00 0.00 C ATOM 118 CG LEU A 30 12.540 0.274 -4.004 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.948 0.350 -4.648 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.537 -0.270 -5.034 1.00 0.00 C ATOM 0 H LEU A 30 11.796 -0.143 -0.345 1.00 0.00 H new ATOM 0 HA LEU A 30 14.436 -0.652 -1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.848 -1.646 -3.065 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.525 -0.724 -2.379 1.00 0.00 H new ATOM 0 HG LEU A 30 12.254 1.278 -3.689 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.915 1.005 -5.519 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.659 0.746 -3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 30 14.262 -0.647 -4.956 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.532 0.375 -5.912 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.827 -1.279 -5.327 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.540 -0.292 -4.594 1.00 0.00 H new ATOM 132 N LEU A 31 12.677 2.128 -1.507 1.00 0.00 N ATOM 133 CA LEU A 31 12.791 3.625 -1.502 1.00 0.00 C ATOM 134 C LEU A 31 13.875 4.138 -0.535 1.00 0.00 C ATOM 135 O LEU A 31 14.458 5.189 -0.711 1.00 0.00 O ATOM 136 CB LEU A 31 11.417 4.203 -1.118 1.00 0.00 C ATOM 137 CG LEU A 31 10.345 3.814 -2.179 1.00 0.00 C ATOM 138 CD1 LEU A 31 8.960 4.257 -1.669 1.00 0.00 C ATOM 139 CD2 LEU A 31 10.617 4.556 -3.512 1.00 0.00 C ATOM 0 H LEU A 31 11.727 1.772 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 31 13.093 3.954 -2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.120 3.829 -0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.482 5.288 -1.039 1.00 0.00 H new ATOM 0 HG LEU A 31 10.382 2.737 -2.340 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.200 3.990 -2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.743 3.758 -0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.956 5.337 -1.518 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.861 4.276 -4.245 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.578 5.632 -3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.604 4.283 -3.886 1.00 0.00 H new ATOM 151 N GLU A 32 14.116 3.362 0.487 1.00 0.00 N ATOM 152 CA GLU A 32 15.144 3.736 1.513 1.00 0.00 C ATOM 153 C GLU A 32 16.505 3.028 1.351 1.00 0.00 C ATOM 154 O GLU A 32 17.371 3.148 2.196 1.00 0.00 O ATOM 155 CB GLU A 32 14.447 3.441 2.863 1.00 0.00 C ATOM 156 CG GLU A 32 13.368 4.557 3.053 1.00 0.00 C ATOM 157 CD GLU A 32 12.303 4.165 4.071 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.566 3.440 5.012 1.00 0.00 O ATOM 0 H GLU A 32 13.642 2.475 0.660 1.00 0.00 H new ATOM 0 HA GLU A 32 15.439 4.781 1.416 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.987 2.453 2.855 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.166 3.452 3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.854 5.478 3.375 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.892 4.766 2.095 1.00 0.00 H new ATOM 165 N ARG A 33 16.654 2.328 0.259 1.00 0.00 N ATOM 166 CA ARG A 33 17.925 1.586 -0.041 1.00 0.00 C ATOM 167 C ARG A 33 19.126 2.538 -0.181 1.00 0.00 C ATOM 168 O ARG A 33 20.091 2.398 0.536 1.00 0.00 O ATOM 169 CB ARG A 33 17.672 0.788 -1.341 1.00 0.00 C ATOM 170 CG ARG A 33 16.731 -0.347 -1.082 1.00 0.00 C ATOM 171 CD ARG A 33 17.385 -1.467 -0.266 1.00 0.00 C ATOM 172 NE ARG A 33 16.427 -2.617 -0.350 1.00 0.00 N ATOM 173 CZ ARG A 33 16.643 -3.686 -1.072 1.00 0.00 C ATOM 174 NH1 ARG A 33 17.724 -3.778 -1.785 1.00 0.00 N ATOM 175 NH2 ARG A 33 15.756 -4.631 -1.066 1.00 0.00 N ATOM 0 H ARG A 33 15.934 2.234 -0.458 1.00 0.00 H new ATOM 0 HA ARG A 33 18.182 0.917 0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.257 1.446 -2.104 1.00 0.00 H new ATOM 0 HB3 ARG A 33 18.616 0.405 -1.730 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.855 0.024 -0.550 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.380 -0.750 -2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.360 -1.735 -0.673 1.00 0.00 H new ATOM 0 HD3 ARG A 33 17.545 -1.161 0.768 1.00 0.00 H new ATOM 0 HE ARG A 33 15.560 -2.563 0.185 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.403 -3.017 -1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.894 -4.611 -2.349 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.910 -4.532 -0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.904 -5.473 -1.622 1.00 0.00 H new ATOM 189 N GLN A 34 19.014 3.459 -1.104 1.00 0.00 N ATOM 190 CA GLN A 34 20.049 4.510 -1.433 1.00 0.00 C ATOM 191 C GLN A 34 21.109 4.809 -0.334 1.00 0.00 C ATOM 192 O GLN A 34 22.248 5.084 -0.646 1.00 0.00 O ATOM 193 CB GLN A 34 19.244 5.797 -1.814 1.00 0.00 C ATOM 194 CG GLN A 34 20.031 6.770 -2.764 1.00 0.00 C ATOM 195 CD GLN A 34 21.176 7.481 -2.032 1.00 0.00 C ATOM 196 OE1 GLN A 34 21.030 7.851 -0.886 1.00 0.00 O ATOM 197 NE2 GLN A 34 22.309 7.702 -2.634 1.00 0.00 N ATOM 0 H GLN A 34 18.183 3.534 -1.691 1.00 0.00 H new ATOM 0 HA GLN A 34 20.667 4.129 -2.246 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.313 5.503 -2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.975 6.331 -0.903 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.433 6.208 -3.607 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.345 7.512 -3.173 1.00 0.00 H new ATOM 0 HE21 GLN A 34 22.443 7.395 -3.598 1.00 0.00 H new ATOM 0 HE22 GLN A 34 23.063 8.182 -2.142 1.00 0.00 H new