USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 45 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 6 LYS HZ3 : A 6 LYS NZ : A 3 GLU CD :(NH2R) USER MOD Single : A 6 LYS NZ :NH3+ -112:sc= 0.0185 (180deg=-1.57!) USER MOD ----------------------------------------------------------------- ATOM 27 N GLU A 3 9.113 5.894 0.654 1.00 0.00 N ATOM 28 CA GLU A 3 9.638 4.502 0.574 1.00 0.00 C ATOM 29 C GLU A 3 9.770 3.752 1.935 1.00 0.00 C ATOM 30 O GLU A 3 10.831 3.242 2.307 1.00 0.00 O ATOM 31 CB GLU A 3 10.855 4.340 -0.389 1.00 0.00 C ATOM 32 CG GLU A 3 10.827 5.103 -1.744 1.00 0.00 C ATOM 33 CD GLU A 3 9.750 4.697 -2.776 1.00 0.00 C ATOM 34 OE2 GLU A 3 10.095 4.226 -3.862 1.00 0.00 O ATOM 0 HA GLU A 3 8.832 3.952 0.088 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.750 4.651 0.150 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.968 3.278 -0.607 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.702 6.164 -1.529 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.803 4.986 -2.215 1.00 0.00 H new ATOM 41 N LEU A 4 8.640 3.696 2.662 1.00 0.00 N ATOM 42 CA LEU A 4 8.506 2.988 3.972 1.00 0.00 C ATOM 43 C LEU A 4 8.433 1.419 3.860 1.00 0.00 C ATOM 44 O LEU A 4 8.972 0.689 4.693 1.00 0.00 O ATOM 45 CB LEU A 4 7.298 3.641 4.729 1.00 0.00 C ATOM 46 CG LEU A 4 5.847 3.570 4.138 1.00 0.00 C ATOM 47 CD1 LEU A 4 5.061 2.302 4.533 1.00 0.00 C ATOM 48 CD2 LEU A 4 5.006 4.798 4.554 1.00 0.00 C ATOM 0 H LEU A 4 7.774 4.144 2.362 1.00 0.00 H new ATOM 0 HA LEU A 4 9.418 3.121 4.554 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.262 3.192 5.722 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.537 4.696 4.865 1.00 0.00 H new ATOM 0 HG LEU A 4 6.001 3.548 3.059 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.069 2.334 4.082 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.593 1.419 4.178 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.965 2.256 5.618 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.006 4.716 4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.934 4.838 5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.483 5.707 4.188 1.00 0.00 H new ATOM 60 N ASP A 5 7.755 0.971 2.795 1.00 0.00 N ATOM 61 CA ASP A 5 7.460 -0.414 2.350 1.00 0.00 C ATOM 62 C ASP A 5 6.236 -0.028 1.450 1.00 0.00 C ATOM 63 O ASP A 5 5.082 -0.185 1.874 1.00 0.00 O ATOM 64 CB ASP A 5 7.165 -1.448 3.480 1.00 0.00 C ATOM 65 CG ASP A 5 6.795 -2.851 2.981 1.00 0.00 C ATOM 66 OD1 ASP A 5 7.709 -3.637 2.647 1.00 0.00 O ATOM 67 OD2 ASP A 5 5.586 -3.168 2.924 1.00 0.00 O ATOM 0 H ASP A 5 7.349 1.643 2.143 1.00 0.00 H new ATOM 0 HA ASP A 5 8.275 -0.960 1.874 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.042 -1.525 4.122 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.350 -1.070 4.097 1.00 0.00 H new ATOM 72 N LYS A 6 6.482 0.481 0.217 1.00 0.00 N ATOM 73 CA LYS A 6 5.405 1.011 -0.648 1.00 0.00 C ATOM 74 C LYS A 6 4.641 0.027 -1.569 1.00 0.00 C ATOM 75 O LYS A 6 5.188 -0.598 -2.483 1.00 0.00 O ATOM 76 CB LYS A 6 5.880 2.259 -1.451 1.00 0.00 C ATOM 77 CG LYS A 6 7.085 2.087 -2.406 1.00 0.00 C ATOM 78 CD LYS A 6 7.127 3.059 -3.605 1.00 0.00 C ATOM 79 CE LYS A 6 7.315 4.561 -3.295 1.00 0.00 C ATOM 80 NZ LYS A 6 8.465 4.905 -2.433 1.00 0.00 N ATOM 0 H LYS A 6 7.413 0.534 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 6 4.648 1.281 0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.036 2.620 -2.039 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.129 3.043 -0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.003 2.208 -1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.081 1.066 -2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.937 2.747 -4.264 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.199 2.944 -4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.421 5.096 -4.239 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.406 4.930 -2.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.120 5.255 -1.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.051 4.059 -2.282 1.00 0.00 H new ATOM 92 N ASP A 7 3.338 -0.060 -1.271 1.00 0.00 N ATOM 93 CA ASP A 7 2.330 -0.789 -2.093 1.00 0.00 C ATOM 94 C ASP A 7 1.719 0.196 -3.179 1.00 0.00 C ATOM 95 O ASP A 7 1.283 -0.245 -4.242 1.00 0.00 O ATOM 96 CB ASP A 7 1.252 -1.351 -1.129 1.00 0.00 C ATOM 97 CG ASP A 7 0.198 -2.251 -1.790 1.00 0.00 C ATOM 98 OD1 ASP A 7 0.432 -3.472 -1.915 1.00 0.00 O ATOM 99 OD2 ASP A 7 -0.870 -1.732 -2.192 1.00 0.00 O ATOM 0 H ASP A 7 2.936 0.377 -0.442 1.00 0.00 H new ATOM 0 HA ASP A 7 2.779 -1.620 -2.637 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.750 -1.917 -0.342 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.744 -0.515 -0.648 1.00 0.00 H new ATOM 104 N PHE A 8 1.707 1.516 -2.878 1.00 0.00 N ATOM 105 CA PHE A 8 1.202 2.642 -3.696 1.00 0.00 C ATOM 106 C PHE A 8 1.963 2.778 -5.038 1.00 0.00 C ATOM 107 O PHE A 8 1.312 2.722 -6.102 1.00 0.00 O ATOM 108 CB PHE A 8 1.314 3.981 -2.871 1.00 0.00 C ATOM 109 CG PHE A 8 1.100 3.929 -1.331 1.00 0.00 C ATOM 110 CD1 PHE A 8 -0.181 3.754 -0.799 1.00 0.00 C ATOM 111 CD2 PHE A 8 2.211 3.861 -0.477 1.00 0.00 C ATOM 112 CE1 PHE A 8 -0.348 3.497 0.562 1.00 0.00 C ATOM 113 CE2 PHE A 8 2.041 3.599 0.881 1.00 0.00 C ATOM 114 CZ PHE A 8 0.763 3.413 1.397 1.00 0.00 C ATOM 115 OXT PHE A 8 3.216 2.867 -5.032 1.00 0.00 O ATOM 0 H PHE A 8 2.079 1.846 -1.988 1.00 0.00 H new ATOM 0 HA PHE A 8 0.159 2.438 -3.938 1.00 0.00 H new ATOM 0 HB2 PHE A 8 2.304 4.400 -3.053 1.00 0.00 H new ATOM 0 HB3 PHE A 8 0.590 4.684 -3.282 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.045 3.818 -1.444 1.00 0.00 H new ATOM 0 HD2 PHE A 8 3.204 4.013 -0.874 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.340 3.363 0.968 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.901 3.540 1.532 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.632 3.203 2.448 1.00 0.00 H new