Program parameters : Bond tolerance (A) : ( 0.350) Bond deviation tolerance (A) : ( 0.050) Large range for bond lengths (A) : ( 0.070) Large range for bond angles (d) : ( 8.000) Large range for dihedrals (d) : ( 15.000) Large range for impropers (d) : ( 8.000) Improper deviation tolerance (d) : ( 8.000) Flat improper cut-off (d) : ( 15.000) Max distance to a flat plane (A) : ( 0.050) Reading PDB file ... > (COMPND 501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL(1,2, 4) TRIAZOLO(1,5-A)PYRIMIDINE-2,7-DIAMINE) > (REMARK 501 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK 501 Extracted from PDB file pdb1zgv.ent) > (REMARK 501 Formula C17 H21 CL N6) Formula : (501 C17 H21 CL N6) > (REMARK 501 Nr of non-hydrogen atoms 24) > (REMARK 501 Eigen-values covariance X/Y/Z 282.4 78.1 29.5) > (REMARK 501 Residue type 501) > (REMARK 501 Residue name 887) > (REMARK 501 Original residue name (for O) $1001) > (REMARK 501 RESOLUTION. 2.20 ANGSTROMS.) > (REMARK 501 occurs in 0 other PDB entries) > (REMARK 501) Using residue : (501) Identifier : ( 887) Segment ID : ( ) Using formula : ( C17 H21 CL N6) Element ? | C| Carbon | 6 17 Element ? | H| Hydrogen | 1 21 Element ? |CL| Chlorine | 17 1 Element ? | N| Nitrogen | 7 6 Atom # 1 = C1 @ -5.351 1.875 0.129 1.00 20.00 Atom # 2 = C2 @ -4.032 2.285 0.177 1.00 20.00 Atom # 3 = C3 @ -3.011 1.356 0.024 1.00 20.00 Atom # 4 = C4 @ -3.319 0.015 -0.167 1.00 20.00 Atom # 5 = C5 @ -4.639 -0.390 -0.209 1.00 20.00 Atom # 6 = C6 @ -5.654 0.539 -0.061 1.00 20.00 Atom # 7 = N10 @ -1.677 1.769 0.067 1.00 20.00 Atom # 8 = C11 @ -0.655 0.821 0.097 1.00 20.00 Atom # 9 = N12 @ -0.829 -0.495 0.200 1.00 20.00 Atom # 10 = C13 @ 0.352 -1.105 0.199 1.00 20.00 Atom # 11 = N14 @ 1.309 -0.135 0.096 1.00 20.00 Atom # 12 = N15 @ 0.632 1.089 0.027 1.00 20.00 Atom # 13 = N16 @ 0.700 -2.394 0.280 1.00 20.00 Atom # 14 = C17 @ 1.964 -2.763 0.257 1.00 20.00 Atom # 15 = C18 @ 2.974 -1.812 0.149 1.00 20.00 Atom # 16 = C19 @ 2.630 -0.476 0.065 1.00 20.00 Atom # 17 = N21 @ 3.602 0.494 -0.043 1.00 20.00 Atom # 18 = C22 @ 5.017 0.113 -0.070 1.00 20.00 Atom # 19 = C23 @ 5.881 1.369 -0.195 1.00 20.00 Atom # 20 = C26 @ 7.358 0.972 -0.222 1.00 20.00 Atom # 21 = C29 @ 8.222 2.228 -0.347 1.00 20.00 Atom # 22 = C37 @ 2.318 -4.225 0.350 1.00 20.00 Atom # 23 = CL41 @ -5.026 -2.066 -0.447 1.00 20.00 Atom # 24 = C42 @ -3.703 3.741 0.384 1.00 20.00 > (REMARK 501 ENDHET) Nr of atoms read : ( 24) Nr of extra examples : ( 0) Expected formula : ( C17 H21 CL N6) Observed formula : (C17 N6 CL1) Element | H| Expected 21 | Observed 0 Element | C| Expected 17 | Observed 17 Element | N| Expected 6 | Observed 6 Element |CL| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C1 - C2 = 1.382 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C1 - C6 = 1.383 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C2 - C3 = 1.389 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C2 - C42 = 1.507 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C3 - C4 = 1.389 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C3 - N10 = 1.397 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C4 - C5 = 1.381 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C5 - C6 = 1.384 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C5 - CL41 = 1.736 A (cutoff : 2.020) Nr of entries in library : ( 3) Closest to 1.71 (devn. 0.03) For: C-Cl CH2=CH-Cl or C6H5-Cl type; range 1.70-1.72 Bond N10 - C11 = 1.394 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond C11 - N12 = 1.331 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.01) For: C-N partial double; range 1.322-1.352 Bond C11 - N15 = 1.316 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond N12 - C13 = 1.329 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.01) For: C-N partial double; range 1.322-1.352 Bond C13 - N14 = 1.367 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond C13 - N16 = 1.338 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.00) For: C-N partial double; range 1.322-1.352 Bond N14 - N15 = 1.400 A (cutoff : 1.710) Nr of entries in library : ( 0) Bond N14 - C19 = 1.365 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond N16 - C17 = 1.317 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond C17 - C18 = 1.391 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C17 - C37 = 1.507 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C18 - C19 = 1.382 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C19 - N21 = 1.377 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.04) For: C-N partial double; range 1.322-1.352 Bond N21 - C22 = 1.466 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.48 (devn. 0.01) For: C-N single; range 1.472-1.479 Bond C22 - C23 = 1.530 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C23 - C26 = 1.530 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond C26 - C29 = 1.530 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Nr of bonds found : ( 26) Generating neighbour lists ... Trying to guess number of hydrogens ... Minimum C-C single bond (A) : ( 1.480) Minimum C-C double bond (A) : ( 1.280) Minimum C-N single bond (A) : ( 1.400) Minimum C-N double bond (A) : ( 1.200) Minimum C-O single bond (A) : ( 1.300) Minimum C-S single bond (A) : ( 1.770) Carbon C1 Nbrs: 2 ~Hs: 1 Carbon C2 Nbrs: 3 ~Hs: 0 Carbon C3 Nbrs: 3 ~Hs: 0 Carbon C4 Nbrs: 2 ~Hs: 1 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C6 Nbrs: 2 ~Hs: 1 Nitrogen N10 Nbrs: 2 ~Hs: 1 Carbon C11 Nbrs: 3 ~Hs: 0 Nitrogen N12 Nbrs: 2 ~Hs: 1 Carbon C13 Nbrs: 3 ~Hs: 0 Nitrogen N14 Nbrs: 3 ~Hs: 0 Nitrogen N15 Nbrs: 2 ~Hs: 1 Nitrogen N16 Nbrs: 2 ~Hs: 1 Carbon C17 Nbrs: 3 ~Hs: 0 Carbon C18 Nbrs: 2 ~Hs: 1 Carbon C19 Nbrs: 3 ~Hs: 0 Nitrogen N21 Nbrs: 2 ~Hs: 1 Carbon C22 Nbrs: 2 ~Hs: 2 Carbon C23 Nbrs: 2 ~Hs: 2 Carbon C26 Nbrs: 2 ~Hs: 2 Carbon C29 Nbrs: 1 ~Hs: 3 Carbon C37 Nbrs: 1 ~Hs: 3 Carbon C42 Nbrs: 1 ~Hs: 3 Est. total nr of hydrogens : ( 24) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C2 C1 C6 120.03 C1 C2 C3 119.96 C1 C2 C42 119.98 C3 C2 C42 120.06 C2 C3 C4 119.86 C2 C3 N10 120.05 C4 C3 N10 120.09 C3 C4 C5 119.94 C4 C5 C6 120.05 C4 C5 CL41 120.01 C6 C5 CL41 119.94 C1 C6 C5 120.16 C3 N10 C11 119.97 N10 C11 N12 125.30 N10 C11 N15 125.24 N12 C11 N15 109.46 C11 N12 C13 109.72 N12 C13 N14 107.25 N12 C13 N16 132.33 N14 C13 N16 120.42 C13 N14 N15 106.59 C13 N14 C19 120.15 N15 N14 C19 133.25 C11 N15 N14 106.98 C13 N16 C17 121.24 N16 C17 C18 120.43 N16 C17 C37 119.75 C18 C17 C37 119.82 C17 C18 C19 118.99 N14 C19 C18 118.76 N14 C19 N21 120.59 C18 C19 N21 120.65 C19 N21 C22 119.98 N21 C22 C23 109.47 C22 C23 C26 109.50 C23 C26 C29 109.50 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C6 C1 C2 C3 0.50 Flat ? C6 C1 C2 C42 180.00 Flat ? C2 C1 C6 C5 -0.26 Flat ? C1 C2 C3 C4 -0.48 Flat ? C1 C2 C3 N10 179.75 Flat ? C42 C2 C3 C4 -179.98 Flat ? C42 C2 C3 N10 0.25 Flat ? C2 C3 C4 C5 0.23 Flat ? N10 C3 C4 C5 180.00 Flat ? C2 C3 N10 C11 171.25 Flat ? C4 C3 N10 C11 -8.52 Flat ? C3 C4 C5 C6 0.00 Flat ? C3 C4 C5 CL41 -179.97 Flat ? C4 C5 C6 C1 0.01 Flat ? CL41 C5 C6 C1 179.99 Flat ? C3 N10 C11 N12 -5.89 Flat ? C3 N10 C11 N15 174.07 Flat ? N10 C11 N12 C13 179.99 Flat ? N15 C11 N12 C13 0.03 Flat ? N10 C11 N15 N14 179.78 Flat ? N12 C11 N15 N14 -0.26 Flat ? C11 N12 C13 N14 0.22 Flat ? C11 N12 C13 N16 179.99 Flat ? N12 C13 N14 N15 -0.36 Flat ? N12 C13 N14 C19 -179.71 Flat ? N16 C13 N14 N15 179.83 Flat ? N16 C13 N14 C19 0.49 Flat ? N12 C13 N16 C17 179.94 Flat ? N14 C13 N16 C17 -0.31 Flat ? C13 N14 N15 C11 0.38 Flat ? C19 N14 N15 C11 179.60 Flat ? C13 N14 C19 C18 -0.45 Flat ? C13 N14 C19 N21 179.79 Flat ? N15 N14 C19 C18 -179.58 Flat ? N15 N14 C19 N21 0.65 Flat ? C13 N16 C17 C18 0.10 Flat ? C13 N16 C17 C37 -179.98 Flat ? N16 C17 C18 C19 -0.07 Flat ? C37 C17 C18 C19 -179.99 Flat ? C17 C18 C19 N14 0.24 Flat ? C17 C18 C19 N21 -180.00 Flat ? N14 C19 N21 C22 179.77 Flat ? C18 C19 N21 C22 0.01 Flat ? C19 N21 C22 C23 179.98 Flat ? N21 C22 C23 C26 179.95 Flat ? C22 C23 C26 C29 180.00 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C2 C1 C3 C42 -0.30 C3 C2 C4 N10 0.13 C5 C4 C6 CL41 0.02 C11 N10 N12 N15 -0.02 C13 N12 N14 N16 -0.10 N14 C13 N15 C19 0.36 C17 N16 C18 C37 -0.04 C19 N14 C18 N21 0.14 Number of possible flat planes : ( 54) Looking for more planes ... Number of possible flat planes : ( 66) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -6.751E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.151E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.751E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.652E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.925E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.374E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.435E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.494E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.257E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.675E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.136E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.988E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.503E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.426E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.224E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.365E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.832E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.257E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.900E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.430E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.566E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.504E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.709E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.338E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.925E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.610E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.274E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.113E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.365E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.539E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.199E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.379E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.756E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.215E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.299E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.338E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.298E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.219E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.734E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.388E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.851E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.219E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.280E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.325E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.925E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.982E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.994E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.925E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.756E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.063E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.756E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.756E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.928E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.180E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.230E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.539E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.671E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.136E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.327E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.270E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.239E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.032E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.710E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.169E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.928E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.401E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.263E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.808E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.401E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.092E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.841E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.846E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.873E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.914E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.212E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.570E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.438E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.063E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.125E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.090E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.525E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.570E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.916E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.136E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.438E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.863E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.475E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.199E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.878E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.582E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.570E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.199E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.906E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.818E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.746E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.460E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.169E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.212E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.455E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.516E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.124E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.607E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.805E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.972E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.296E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.650E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.489E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.651E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.999E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.920E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.121E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.554E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.397E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.908E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.036E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.212E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.343E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.920E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.878E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.739E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.777E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.607E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.570E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.958E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.263E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.294E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.579E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.222E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.169E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.405E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.012E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.430E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.914E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.158E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.041E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.979E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.350E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.782E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.768E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.149E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.022E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.662E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.012E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.723E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.350E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.425E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.554E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.217E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.723E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.658E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.511E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.777E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.368E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.381E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.319E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.036E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.923E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.880E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.955E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.425E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.381E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.914E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.444E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.184E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.254E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.213E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.413E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.476E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.254E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.569E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.955E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.515E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.430E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.372E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.917E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.752E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.430E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.582E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.182E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.296E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.413E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.692E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.317E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.711E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.793E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.539E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.669E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.166E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.905E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.690E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.510E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.163E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.709E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.821E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.521E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.276E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.165E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.296E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.163E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.821E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.396E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.554E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.271E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.009E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.997E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.537E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.433E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.828E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.918E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.009E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.997E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.649E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.396E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.433E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.003E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.751E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.257E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.293E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.832E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.481E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.388E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.684E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.994E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.764E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.550E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.401E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.278E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.230E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.282E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.438E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.516E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.899E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.560E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.570E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.085E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.766E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.169E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.460E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.212E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.381E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.254E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.220E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.095E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.808E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.182E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.782E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.723E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.942E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.089E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.016E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.500E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.112E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.634E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.503E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.988E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.338E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.416E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.925E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.379E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.756E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.610E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.215E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.299E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.633E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.482E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.401E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.379E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.168E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.397E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.685E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.036E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.390E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.404E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.254E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.121E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.413E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.456E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.665E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.880E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.890E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.112E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.296E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.639E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.768E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.313E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.145E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.757E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.163E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.023E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.821E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.396E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.003E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.090E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.271E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.009E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.389E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.537E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.433E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.090E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.271E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.009E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.997E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.309E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.003E-09) Removing non-unique planes ... Plane nr : ( 9) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -2.680E-08) RMSD to least-squares plane (A): ( 0.041) Atom Dist (A) N10 -0.062 C3 -0.028 C4 -0.035 C5 -0.001 C11 0.075 C2 0.019 C6 0.040 CL41 -0.009 Plane nr : ( 19) Nr of atoms : ( 10) RMSD to least-squares plane (A): ( 0.028) Atom Dist (A) N15 0.000 C11 0.023 N12 0.029 C13 0.011 N14 -0.002 N10 0.037 N16 0.008 C19 -0.028 C3 -0.064 C17 -0.013 Plane nr : ( 57) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C6 0.001 C1 0.002 C5 0.000 C2 -0.003 C4 0.000 CL41 -0.002 C3 0.001 C42 -0.001 N10 0.001 Plane nr : ( 66) Nr of atoms : ( 16) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C26 0.000 C23 -0.001 C29 0.000 C22 0.000 N21 0.000 C19 0.000 N14 0.005 C18 0.000 C13 0.000 N15 -0.001 C17 -0.001 N12 0.000 N16 0.001 C11 0.000 C37 -0.001 N10 -0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (501) Identifier : ( 887) Segment ID : ( ) Nr of atoms : ( 24) List of elements (from file) : ( C17 H21 CL N6) Deduced formula : (C17 N6 CL1) Guestimated total nr of Hs : ( 24) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 26) ... bonds without ideal value : ( 1) ... bonds near ideal value : ( 25) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 36) Nr of dihedrals found : ( 46) Nr of atoms with impropers : ( 8) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 4)