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= -0.173 (180deg=-0.173) USER MOD Single : A 29 ASN : amide:sc= -0.478 K(o=-0.48,f=-1.6!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.134 -2.318 -0.879 1.00 0.00 N ATOM 59 CA TYR A 27 8.540 -1.159 -1.746 1.00 0.00 C ATOM 60 C TYR A 27 9.243 -0.123 -0.857 1.00 0.00 C ATOM 61 O TYR A 27 10.201 0.518 -1.245 1.00 0.00 O ATOM 62 CB TYR A 27 7.270 -0.567 -2.399 1.00 0.00 C ATOM 63 CG TYR A 27 7.651 0.065 -3.753 1.00 0.00 C ATOM 64 CD1 TYR A 27 8.271 1.297 -3.834 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.374 -0.616 -4.925 1.00 0.00 C ATOM 66 CE1 TYR A 27 8.607 1.828 -5.067 1.00 0.00 C ATOM 67 CE2 TYR A 27 7.711 -0.082 -6.153 1.00 0.00 C ATOM 68 CZ TYR A 27 8.331 1.146 -6.231 1.00 0.00 C ATOM 69 OH TYR A 27 8.679 1.695 -7.445 1.00 0.00 O ATOM 0 HA TYR A 27 9.223 -1.468 -2.537 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.523 -1.347 -2.544 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.825 0.183 -1.745 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.494 1.848 -2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.887 -1.579 -4.879 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.093 2.791 -5.117 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.488 -0.630 -7.057 1.00 0.00 H new ATOM 0 HH TYR A 27 8.416 1.087 -8.167 1.00 0.00 H new ATOM 79 N LYS A 28 8.731 0.021 0.336 1.00 0.00 N ATOM 80 CA LYS A 28 9.308 0.985 1.324 1.00 0.00 C ATOM 81 C LYS A 28 10.823 0.724 1.421 1.00 0.00 C ATOM 82 O LYS A 28 11.638 1.631 1.439 1.00 0.00 O ATOM 83 CB LYS A 28 8.638 0.756 2.707 1.00 0.00 C ATOM 84 CG LYS A 28 9.122 1.827 3.716 1.00 0.00 C ATOM 85 CD LYS A 28 8.416 3.171 3.457 1.00 0.00 C ATOM 86 CE LYS A 28 9.195 4.283 4.167 1.00 0.00 C ATOM 87 NZ LYS A 28 10.490 4.426 3.432 1.00 0.00 N ATOM 0 H LYS A 28 7.921 -0.498 0.676 1.00 0.00 H new ATOM 0 HA LYS A 28 9.130 2.014 1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.554 0.803 2.607 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.881 -0.240 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.920 1.494 4.734 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.201 1.954 3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.365 3.370 2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.390 3.135 3.824 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.636 5.218 4.154 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.368 4.029 5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.061 5.173 3.876 1.00 0.00 H new ATOM 99 N ASN A 29 11.148 -0.545 1.464 1.00 0.00 N ATOM 100 CA ASN A 29 12.582 -0.971 1.569 1.00 0.00 C ATOM 101 C ASN A 29 13.400 -0.742 0.323 1.00 0.00 C ATOM 102 O ASN A 29 14.583 -0.992 0.314 1.00 0.00 O ATOM 103 CB ASN A 29 12.679 -2.488 1.934 1.00 0.00 C ATOM 104 CG ASN A 29 12.309 -3.384 0.737 1.00 0.00 C ATOM 105 OD1 ASN A 29 13.014 -3.466 -0.248 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.215 -4.081 0.761 1.00 0.00 N ATOM 0 H ASN A 29 10.476 -1.312 1.431 1.00 0.00 H new ATOM 0 HA ASN A 29 12.998 -0.339 2.353 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.692 -2.720 2.263 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.015 -2.705 2.771 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.971 -4.674 -0.032 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.599 -4.036 1.573 1.00 0.00 H new ATOM 113 N LEU A 30 12.746 -0.270 -0.682 1.00 0.00 N ATOM 114 CA LEU A 30 13.414 0.010 -1.971 1.00 0.00 C ATOM 115 C LEU A 30 13.624 1.523 -1.935 1.00 0.00 C ATOM 116 O LEU A 30 14.706 2.002 -2.189 1.00 0.00 O ATOM 117 CB LEU A 30 12.471 -0.474 -3.116 1.00 0.00 C ATOM 118 CG LEU A 30 12.543 0.453 -4.339 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.965 0.490 -4.955 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.570 -0.048 -5.402 1.00 0.00 C ATOM 0 H LEU A 30 11.748 -0.059 -0.667 1.00 0.00 H new ATOM 0 HA LEU A 30 14.364 -0.497 -2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.745 -1.487 -3.410 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.445 -0.515 -2.750 1.00 0.00 H new ATOM 0 HG LEU A 30 12.285 1.459 -4.009 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.971 1.157 -5.817 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.675 0.852 -4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 30 14.251 -0.513 -5.271 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.615 0.605 -6.274 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.841 -1.062 -5.694 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.557 -0.045 -4.999 1.00 0.00 H new ATOM 132 N LEU A 31 12.608 2.276 -1.620 1.00 0.00 N ATOM 133 CA LEU A 31 12.830 3.760 -1.582 1.00 0.00 C ATOM 134 C LEU A 31 13.832 4.087 -0.461 1.00 0.00 C ATOM 135 O LEU A 31 14.627 5.005 -0.544 1.00 0.00 O ATOM 136 CB LEU A 31 11.494 4.473 -1.317 1.00 0.00 C ATOM 137 CG LEU A 31 10.482 4.195 -2.465 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.173 4.959 -2.169 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.034 4.695 -3.823 1.00 0.00 C ATOM 0 H LEU A 31 11.667 1.952 -1.395 1.00 0.00 H new ATOM 0 HA LEU A 31 13.229 4.101 -2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.077 4.133 -0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.661 5.546 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 31 10.310 3.120 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.454 4.772 -2.967 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.759 4.617 -1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.381 6.027 -2.110 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.308 4.489 -4.609 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.215 5.768 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.968 4.180 -4.048 1.00 0.00 H new ATOM 151 N GLU A 32 13.759 3.301 0.579 1.00 0.00 N ATOM 152 CA GLU A 32 14.671 3.510 1.742 1.00 0.00 C ATOM 153 C GLU A 32 15.860 2.542 1.747 1.00 0.00 C ATOM 154 O GLU A 32 16.283 2.097 2.794 1.00 0.00 O ATOM 155 CB GLU A 32 13.795 3.370 3.014 1.00 0.00 C ATOM 156 CG GLU A 32 12.814 4.568 3.022 1.00 0.00 C ATOM 157 CD GLU A 32 11.666 4.397 4.013 1.00 0.00 C ATOM 158 OE1 GLU A 32 11.863 4.260 5.206 1.00 0.00 O ATOM 0 H GLU A 32 13.107 2.522 0.674 1.00 0.00 H new ATOM 0 HA GLU A 32 15.130 4.497 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.251 2.426 3.005 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.414 3.373 3.911 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.363 5.478 3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.405 4.701 2.021 1.00 0.00 H new ATOM 165 N ARG A 33 16.357 2.229 0.575 1.00 0.00 N ATOM 166 CA ARG A 33 17.536 1.302 0.497 1.00 0.00 C ATOM 167 C ARG A 33 18.803 2.127 0.251 1.00 0.00 C ATOM 168 O ARG A 33 19.802 1.989 0.924 1.00 0.00 O ATOM 169 CB ARG A 33 17.336 0.244 -0.655 1.00 0.00 C ATOM 170 CG ARG A 33 17.132 0.779 -2.099 1.00 0.00 C ATOM 171 CD ARG A 33 18.377 0.563 -2.968 1.00 0.00 C ATOM 172 NE ARG A 33 17.964 0.845 -4.387 1.00 0.00 N ATOM 173 CZ ARG A 33 17.475 -0.091 -5.169 1.00 0.00 C ATOM 174 NH1 ARG A 33 17.303 -1.295 -4.698 1.00 0.00 N ATOM 175 NH2 ARG A 33 17.164 0.216 -6.399 1.00 0.00 N ATOM 0 H ARG A 33 16.006 2.568 -0.321 1.00 0.00 H new ATOM 0 HA ARG A 33 17.631 0.759 1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 33 18.205 -0.414 -0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.473 -0.371 -0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.279 0.277 -2.555 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.894 1.842 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.185 1.227 -2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.748 -0.457 -2.868 1.00 0.00 H new ATOM 0 HE ARG A 33 18.067 1.791 -4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 33 17.547 -1.504 -3.730 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.924 -2.028 -5.298 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.302 1.168 -6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.783 -0.496 -7.022 1.00 0.00 H new ATOM 189 N GLN A 34 18.673 2.973 -0.737 1.00 0.00 N ATOM 190 CA GLN A 34 19.717 3.918 -1.239 1.00 0.00 C ATOM 191 C GLN A 34 20.850 4.217 -0.253 1.00 0.00 C ATOM 192 O GLN A 34 21.991 3.868 -0.467 1.00 0.00 O ATOM 193 CB GLN A 34 18.992 5.232 -1.643 1.00 0.00 C ATOM 194 CG GLN A 34 19.965 6.185 -2.377 1.00 0.00 C ATOM 195 CD GLN A 34 19.296 7.552 -2.505 1.00 0.00 C ATOM 196 OE1 GLN A 34 19.085 8.235 -1.524 1.00 0.00 O ATOM 197 NE2 GLN A 34 18.941 8.005 -3.668 1.00 0.00 N ATOM 0 H GLN A 34 17.801 3.050 -1.261 1.00 0.00 H new ATOM 0 HA GLN A 34 20.215 3.439 -2.082 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.143 5.003 -2.287 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.594 5.723 -0.755 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.901 6.271 -1.824 1.00 0.00 H new ATOM 0 HG3 GLN A 34 20.212 5.790 -3.362 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.109 7.447 -4.505 1.00 0.00 H new ATOM 0 HE22 GLN A 34 18.494 8.919 -3.745 1.00 0.00 H new