COMPND MGR MALACHITE GREEN
REMARK MGR Part of HIC-Up: http://xray.bmc.uu.se/hicup
REMARK MGR Extracted from PDB file pdb1jup.ent
REMARK MGR Formula C23 H25 N2 1+
REMARK MGR Nr of non-hydrogen atoms  25
REMARK MGR Eigen-values covariance X/Y/Z      290.8     141.0       9.6
REMARK MGR Residue type MGR
REMARK MGR Residue name   5152
REMARK MGR Original residue name (for O) $200
REMARK MGR  RESOLUTION. 2.95 ANGSTROMS.
REMARK MGR occurs in        1 other PDB entries
REMARK MGR Also in    >3.0A  :  1Q8N
REMARK MGR Resolution (A)    :  9.99
REMARK MGR
HETATM    1  C1  MGR  5152      -0.023   0.781   0.021  1.00 20.00           C+0
HETATM    2  C2  MGR  5152      -0.065   2.252   0.060  1.00 20.00           C+0
HETATM    3  C3  MGR  5152      -0.616   2.911   1.165  1.00 20.00           C+0
HETATM    4  C4  MGR  5152      -0.652   4.288   1.194  1.00 20.00           C+0
HETATM    5  C5  MGR  5152      -0.144   5.020   0.134  1.00 20.00           C+0
HETATM    6  C6  MGR  5152       0.403   4.376  -0.963  1.00 20.00           C+0
HETATM    7  C7  MGR  5152       0.452   2.999  -1.005  1.00 20.00           C+0
HETATM    8  C8  MGR  5152       1.225   0.107   0.026  1.00 20.00           C+0
HETATM    9  C9  MGR  5152       2.110   0.255  -1.058  1.00 20.00           C+0
HETATM   10  C10 MGR  5152       3.307  -0.392  -1.051  1.00 20.00           C+0
HETATM   11  C11 MGR  5152       3.659  -1.207   0.036  1.00 20.00           C+0
HETATM   12  C12 MGR  5152       2.775  -1.360   1.116  1.00 20.00           C+0
HETATM   13  C13 MGR  5152       1.580  -0.710   1.115  1.00 20.00           C+0
HETATM   14  C14 MGR  5152      -1.230   0.038  -0.022  1.00 20.00           C+0
HETATM   15  C15 MGR  5152      -2.468   0.706  -0.027  1.00 20.00           C+0
HETATM   16  C16 MGR  5152      -3.625  -0.009  -0.068  1.00 20.00           C+0
HETATM   17  C17 MGR  5152      -3.584  -1.411  -0.106  1.00 20.00           C+0
HETATM   18  C18 MGR  5152      -2.350  -2.079  -0.101  1.00 20.00           C+0
HETATM   19  C19 MGR  5152      -1.190  -1.368  -0.065  1.00 20.00           C+0
HETATM   20  C22 MGR  5152       5.776  -1.699  -1.088  1.00 20.00           C+0
HETATM   21  C23 MGR  5152       5.224  -2.704   1.175  1.00 20.00           C+0
HETATM   22  C24 MGR  5152      -6.029  -1.437  -0.019  1.00 20.00           C+0
HETATM   23  C25 MGR  5152      -4.700  -3.578  -0.318  1.00 20.00           C+0
HETATM   24  N2  MGR  5152       4.855  -1.853   0.041  1.00 20.00           N+0
HETATM   25  N3  MGR  5152      -4.741  -2.124  -0.146  1.00 20.00           N+1
REMARK MGR ENDHET