USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 37 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 Single : A 5 ASN : amide:sc= 1.27 K(o=1.3,f=-9.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -0.996 -2.064 0.952 1.00 0.00 N ATOM 76 CA ASN A 5 -1.881 -3.096 0.432 1.00 0.00 C ATOM 77 C ASN A 5 -1.033 -4.245 -0.134 1.00 0.00 C ATOM 78 O ASN A 5 0.151 -4.351 0.170 1.00 0.00 O ATOM 79 CB ASN A 5 -2.834 -2.483 -0.615 1.00 0.00 C ATOM 80 CG ASN A 5 -2.106 -1.874 -1.796 1.00 0.00 C ATOM 81 OD1 ASN A 5 -1.388 -2.550 -2.517 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.296 -0.604 -2.002 1.00 0.00 N ATOM 0 HA ASN A 5 -2.505 -3.508 1.225 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.515 -3.255 -0.974 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.444 -1.717 -0.137 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.838 -0.141 -2.787 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.903 -0.071 -1.379 1.00 0.00 H new ATOM 89 N LYS A 6 -1.646 -5.104 -0.941 1.00 0.00 N ATOM 90 CA LYS A 6 -0.974 -6.288 -1.495 1.00 0.00 C ATOM 91 C LYS A 6 0.270 -5.972 -2.339 1.00 0.00 C ATOM 92 O LYS A 6 1.200 -6.769 -2.378 1.00 0.00 O ATOM 93 CB LYS A 6 -1.986 -7.085 -2.337 1.00 0.00 C ATOM 94 CG LYS A 6 -1.490 -8.472 -2.785 1.00 0.00 C ATOM 95 CD LYS A 6 -2.516 -9.214 -3.653 1.00 0.00 C ATOM 96 CE LYS A 6 -3.716 -9.713 -2.845 1.00 0.00 C ATOM 97 NZ LYS A 6 -4.637 -10.544 -3.701 1.00 0.00 N ATOM 0 H LYS A 6 -2.619 -5.006 -1.232 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.614 -6.870 -0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.902 -7.210 -1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.243 -6.502 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.561 -8.358 -3.344 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.261 -9.074 -1.905 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.865 -8.550 -4.444 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.031 -10.061 -4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.368 -10.305 -1.999 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.262 -8.863 -2.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.442 -10.870 -3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.986 -9.970 -4.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.119 -11.367 -4.071 1.00 0.00 H new ATOM 111 N TYR A 7 0.281 -4.832 -3.016 1.00 0.00 N ATOM 112 CA TYR A 7 1.386 -4.488 -3.915 1.00 0.00 C ATOM 113 C TYR A 7 2.177 -3.251 -3.492 1.00 0.00 C ATOM 114 O TYR A 7 3.387 -3.191 -3.678 1.00 0.00 O ATOM 115 CB TYR A 7 0.830 -4.252 -5.321 1.00 0.00 C ATOM 116 CG TYR A 7 -0.063 -5.374 -5.815 1.00 0.00 C ATOM 117 CD1 TYR A 7 0.412 -6.702 -5.890 1.00 0.00 C ATOM 118 CD2 TYR A 7 -1.388 -5.112 -6.221 1.00 0.00 C ATOM 119 CE1 TYR A 7 -0.427 -7.749 -6.361 1.00 0.00 C ATOM 120 CE2 TYR A 7 -2.226 -6.158 -6.696 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.733 -7.463 -6.763 1.00 0.00 C ATOM 122 OH TYR A 7 -2.542 -8.474 -7.218 1.00 0.00 O ATOM 0 H TYR A 7 -0.457 -4.129 -2.964 1.00 0.00 H new ATOM 0 HA TYR A 7 2.078 -5.329 -3.882 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.266 -3.319 -5.328 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.661 -4.127 -6.015 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.424 -6.925 -5.586 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.771 -4.104 -6.170 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.055 -8.762 -6.408 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.239 -5.944 -7.004 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.419 -8.109 -7.457 1.00 0.00 H new ATOM 132 N VAL A 8 1.496 -2.260 -2.934 1.00 0.00 N ATOM 133 CA VAL A 8 2.130 -0.998 -2.564 1.00 0.00 C ATOM 134 C VAL A 8 2.292 -0.954 -1.047 1.00 0.00 C ATOM 135 O VAL A 8 1.407 -1.394 -0.315 1.00 0.00 O ATOM 136 CB VAL A 8 1.285 0.202 -3.125 1.00 0.00 C ATOM 137 CG1 VAL A 8 1.200 1.362 -2.144 1.00 0.00 C ATOM 138 CG2 VAL A 8 1.872 0.671 -4.459 1.00 0.00 C ATOM 0 H VAL A 8 0.498 -2.304 -2.726 1.00 0.00 H new ATOM 0 HA VAL A 8 3.124 -0.916 -3.004 1.00 0.00 H new ATOM 0 HB VAL A 8 0.267 -0.157 -3.278 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.605 2.165 -2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.731 1.024 -1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.203 1.730 -1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.282 1.503 -4.844 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.902 0.995 -4.310 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.850 -0.151 -5.175 1.00 0.00 H new