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 WAI 4-(2-(4-(2-AMINOETHYL)PIPERAZIN-1-YL)PYRIDIN-4-YL)-N- (3- CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE) > (REMARK WAI Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK WAI Extracted from PDB file pdb1y2f.ent) > (REMARK WAI Formula C22 H26 CL N7) Formula : (WAI C22 H26 CL N7) > (REMARK WAI Nr of non-hydrogen atoms 30) > (REMARK WAI Eigen-values covariance X/Y/Z 370.1 187.3 6.6) > (REMARK WAI Residue type WAI) > (REMARK WAI Residue name 7692) > (REMARK WAI Original residue name (for O) $300) > (REMARK WAI RESOLUTION. 2.00 ANGSTROMS.) > (REMARK WAI occurs in 0 other PDB entries) > (REMARK WAI) Using residue : (WAI) Identifier : ( 7692) Segment ID : ( ) Using formula : ( C22 H26 CL N7) Element ? | C| Carbon | 6 22 Element ? | H| Hydrogen | 1 26 Element ? |CL| Chlorine | 17 1 Element ? | N| Nitrogen | 7 7 Atom # 1 = C1 @ -2.135 0.063 -1.087 1.00 20.00 Atom # 2 = C2 @ -1.047 0.258 -1.937 1.00 20.00 Atom # 3 = C3 @ -1.281 0.609 -3.261 1.00 20.00 Atom # 4 = N4 @ -2.517 0.766 -3.710 1.00 20.00 Atom # 5 = C5 @ -3.569 0.594 -2.932 1.00 20.00 Atom # 6 = C6 @ -3.422 0.240 -1.607 1.00 20.00 Atom # 7 = C7 @ -1.933 -0.317 0.332 1.00 20.00 Atom # 8 = C8 @ -2.773 -1.251 0.942 1.00 20.00 Atom # 9 = C9 @ -2.546 -1.574 2.269 1.00 20.00 Atom # 10 = N10 @ -1.549 -0.994 2.915 1.00 20.00 Atom # 11 = C11 @ -0.767 -0.110 2.311 1.00 20.00 Atom # 12 = N12 @ -0.952 0.230 1.046 1.00 20.00 Atom # 13 = N13 @ 0.265 0.475 3.024 1.00 20.00 Atom # 14 = C14 @ 0.546 0.049 4.325 1.00 20.00 Atom # 15 = C15 @ 1.008 0.956 5.270 1.00 20.00 Atom # 16 = C16 @ 1.279 0.533 6.557 1.00 20.00 Atom # 17 = C17 @ 1.101 -0.795 6.902 1.00 20.00 Atom # 18 = C18 @ 0.641 -1.700 5.963 1.00 20.00 Atom # 19 = C19 @ 0.364 -1.282 4.676 1.00 20.00 Atom # 20 = C20 @ 1.403 -1.255 8.305 1.00 20.00 Atom # 21 = CL24 @ 1.856 1.665 7.740 1.00 20.00 Atom # 22 = N34 @ -0.207 0.803 -4.122 1.00 20.00 Atom # 23 = C35 @ 0.442 -0.502 -4.286 1.00 20.00 Atom # 24 = C36 @ 1.563 -0.392 -5.320 1.00 20.00 Atom # 25 = N37 @ 0.997 -0.031 -6.625 1.00 20.00 Atom # 26 = C38 @ 0.348 1.275 -6.461 1.00 20.00 Atom # 27 = C39 @ -0.773 1.165 -5.427 1.00 20.00 Atom # 28 = C48 @ 2.132 0.173 -7.535 1.00 20.00 Atom # 29 = C49 @ 2.859 -1.155 -7.752 1.00 20.00 Atom # 30 = N52 @ 3.994 -0.951 -8.661 1.00 20.00 > (REMARK WAI ENDHET) Nr of atoms read : ( 30) Nr of extra examples : ( 0) Expected formula : ( C22 H26 CL N7) Observed formula : (C22 N7 CL1) Element | H| Expected 26 | Observed 0 Element | C| Expected 22 | Observed 22 Element | N| Expected 7 | Observed 7 Element |CL| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C1 - C2 = 1.394 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 C1 - C6 = 1.399 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 - C7 = 1.483 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.44 (devn. 0.04) For: C-C single shortened; range 1.421-1.46 Bond C2 - C3 = 1.390 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 - N4 = 1.324 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 C3 - N34 = 1.390 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond N4 - C5 = 1.320 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 C5 - C6 = 1.379 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 C7 - C8 = 1.396 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 C7 - 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 C8 - C9 = 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 C9 - N10 = 1.322 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 N10 - C11 = 1.326 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 - N12 = 1.323 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 C11 - N13 = 1.384 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 N13 - C14 = 1.398 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C14 - C15 = 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 C14 - C19 = 1.388 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 C15 - C16 = 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 C16 - C17 = 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 C16 - CL24 = 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 C17 - C18 = 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 C17 - C20 = 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 = 1.381 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 N34 - C35 = 1.467 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 N34 - C39 = 1.468 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 C35 - C36 = 1.529 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 C36 - N37 = 1.468 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 N37 - C38 = 1.468 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 N37 - C48 = 1.469 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 C38 - C39 = 1.529 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 C48 - C49 = 1.529 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 C49 - N52 = 1.468 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 Nr of bonds found : ( 33) 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: 3 ~Hs: 0 Carbon C2 Nbrs: 2 ~Hs: 1 Carbon C3 Nbrs: 3 ~Hs: 0 Nitrogen N4 Nbrs: 2 ~Hs: 1 Carbon C5 Nbrs: 2 ~Hs: 1 Carbon C6 Nbrs: 2 ~Hs: 1 Carbon C7 Nbrs: 3 ~Hs: 0 Carbon C8 Nbrs: 2 ~Hs: 1 Carbon C9 Nbrs: 2 ~Hs: 1 Nitrogen N10 Nbrs: 2 ~Hs: 1 Carbon C11 Nbrs: 3 ~Hs: 0 Nitrogen N12 Nbrs: 2 ~Hs: 1 Nitrogen N13 Nbrs: 2 ~Hs: 1 Carbon C14 Nbrs: 3 ~Hs: 0 Carbon C15 Nbrs: 2 ~Hs: 1 Carbon C16 Nbrs: 3 ~Hs: 0 Carbon C17 Nbrs: 3 ~Hs: 0 Carbon C18 Nbrs: 2 ~Hs: 1 Carbon C19 Nbrs: 2 ~Hs: 1 Carbon C20 Nbrs: 1 ~Hs: 3 Nitrogen N34 Nbrs: 3 ~Hs: 0 Carbon C35 Nbrs: 2 ~Hs: 2 Carbon C36 Nbrs: 2 ~Hs: 2 Nitrogen N37 Nbrs: 3 ~Hs: 0 Carbon C38 Nbrs: 2 ~Hs: 2 Carbon C39 Nbrs: 2 ~Hs: 2 Carbon C48 Nbrs: 2 ~Hs: 2 Carbon C49 Nbrs: 2 ~Hs: 2 Nitrogen N52 Nbrs: 1 ~Hs: 1 Est. total nr of hydrogens : ( 28) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C2 C1 C6 118.26 C2 C1 C7 120.86 C6 C1 C7 120.89 C1 C2 C3 119.00 C2 C3 N4 120.67 C2 C3 N34 119.69 N4 C3 N34 119.64 C3 N4 C5 121.91 N4 C5 C6 120.98 C1 C6 C5 119.17 C1 C7 C8 120.50 C1 C7 N12 120.56 C8 C7 N12 118.94 C7 C8 C9 118.43 C8 C9 N10 119.32 C9 N10 C11 120.98 N10 C11 N12 121.64 N10 C11 N13 119.14 N12 C11 N13 119.23 C7 N12 C11 120.69 C11 N13 C14 120.04 N13 C14 C15 120.08 N13 C14 C19 120.08 C15 C14 C19 119.84 C14 C15 C16 119.94 C15 C16 C17 120.06 C15 C16 CL24 120.02 C17 C16 CL24 119.91 C16 C17 C18 120.11 C16 C17 C20 119.96 C18 C17 C20 119.94 C17 C18 C19 120.09 C14 C19 C18 119.96 C3 N34 C35 106.68 C3 N34 C39 106.69 C35 N34 C39 106.90 N34 C35 C36 109.63 C35 C36 N37 109.65 C36 N37 C38 106.86 C36 N37 C48 106.68 C38 N37 C48 106.70 N37 C38 C39 109.62 N34 C39 C38 109.65 N37 C48 C49 109.55 C48 C49 N52 109.55 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C6 C1 C2 C3 -0.44 Flat ? C7 C1 C2 C3 179.78 Flat ? C2 C1 C6 C5 0.20 Flat ? C7 C1 C6 C5 179.98 Flat ? C2 C1 C7 C8 -140.27 C2 C1 C7 N12 39.99 C6 C1 C7 C8 39.96 C6 C1 C7 N12 -139.78 C1 C2 C3 N4 0.47 Flat ? C1 C2 C3 N34 -179.81 Flat ? C2 C3 N4 C5 -0.24 Flat ? N34 C3 N4 C5 -179.96 Flat ? C2 C3 N34 C35 66.27 C2 C3 N34 C39 -179.74 Flat ? N4 C3 N34 C35 -114.00 N4 C3 N34 C39 -0.01 Flat ? C3 N4 C5 C6 -0.02 Flat ? N4 C5 C6 C1 0.03 Flat ? C1 C7 C8 C9 -179.98 Flat ? N12 C7 C8 C9 -0.23 Flat ? C1 C7 N12 C11 -179.80 Flat ? C8 C7 N12 C11 0.45 Flat ? C7 C8 C9 N10 -0.01 Flat ? C8 C9 N10 C11 0.03 Flat ? C9 N10 C11 N12 0.20 Flat ? C9 N10 C11 N13 179.94 Flat ? N10 C11 N12 C7 -0.45 Flat ? N13 C11 N12 C7 179.81 Flat ? N10 C11 N13 C14 5.56 Flat ? N12 C11 N13 C14 -174.70 Flat ? C11 N13 C14 C15 -146.36 C11 N13 C14 C19 33.64 N13 C14 C15 C16 179.70 Flat ? C19 C14 C15 C16 -0.30 Flat ? N13 C14 C19 C18 -179.92 Flat ? C15 C14 C19 C18 0.08 Flat ? C14 C15 C16 C17 0.53 Flat ? C14 C15 C16 CL24 -179.98 Flat ? C15 C16 C17 C18 -0.54 Flat ? C15 C16 C17 C20 179.74 Flat ? CL24 C16 C17 C18 179.97 Flat ? CL24 C16 C17 C20 0.24 Flat ? C16 C17 C18 C19 0.31 Flat ? C20 C17 C18 C19 -179.96 Flat ? C17 C18 C19 C14 -0.08 Flat ? C3 N34 C35 C36 175.06 Flat ? C39 N34 C35 C36 61.21 C3 N34 C39 C38 -175.06 Flat ? C35 N34 C39 C38 -61.22 N34 C35 C36 N37 -62.97 C35 C36 N37 C38 61.26 C35 C36 N37 C48 175.11 Flat ? C36 N37 C38 C39 -61.24 C48 N37 C38 C39 -175.07 Flat ? C36 N37 C48 C49 66.03 C38 N37 C48 C49 179.98 Flat ? N37 C38 C39 N34 62.94 N37 C48 C49 N52 -179.97 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C1 C2 C6 C7 0.13 C3 C2 N4 N34 -0.16 C7 C1 C8 N12 0.15 C11 N10 N12 N13 -0.15 C14 N13 C15 C19 0.00 C16 C15 C17 CL24 -0.31 C17 C16 C18 C20 0.16 N34 C3 C35 C39 -39.43 N37 C36 C38 C48 -39.12 Number of possible flat planes : ( 50) Looking for more planes ... Number of possible flat planes : ( 68) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -3.639E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.275E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.553E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.558E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.018E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.447E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.163E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.627E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.285E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.512E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.639E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.595E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.002E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.200E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.694E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.472E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.684E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.215E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.364E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.558E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.474E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.476E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.312E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.513E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.050E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.002E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.374E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.576E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.474E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.651E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.351E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.215E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.364E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.050E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.351E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.684E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.734E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.033E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.766E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.404E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.672E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.404E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.932E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.359E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.805E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.798E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.766E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.659E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.913E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.808E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.279E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.656E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.137E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.134E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.808E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.253E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.095E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.181E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.096E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.152E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.569E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.397E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.594E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.421E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.731E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.849E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.771E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.078E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.570E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.771E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.777E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.274E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.094E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.731E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.777E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.428E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.901E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.054E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.478E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.094E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.263E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.138E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.387E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.188E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.515E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.539E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.537E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.519E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.244E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.244E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.519E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.299E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.400E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.214E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.275E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.651E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.364E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.191E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.028E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.594E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.467E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.564E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.523E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.312E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.374E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.591E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.639E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.472E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.215E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.513E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.050E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.351E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.951E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.476E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.558E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.869E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.913E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.864E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.068E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.913E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.573E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.808E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.465E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.428E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.291E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.805E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.992E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.134E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.027E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.594E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.570E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.731E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.428E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.427E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.176E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.078E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.182E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.244E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.519E-08) Removing non-unique planes ... Plane nr : ( 9) Nr of atoms : ( 7) WARNING - Reset negative RMSD in LSQGJK : ( -4.306E-09) RMSD to least-squares plane (A): ( 0.031) Atom Dist (A) C2 0.003 C3 0.009 N34 0.035 C39 0.041 C1 -0.028 N4 -0.005 C38 -0.054 Plane nr : ( 22) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.030) Atom Dist (A) N13 0.040 C11 0.023 N12 0.013 C7 -0.007 C14 -0.061 N10 0.022 C1 -0.022 C8 -0.008 Plane nr : ( 23) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.028) Atom Dist (A) N10 -0.025 C11 -0.019 N13 -0.039 C14 0.053 C9 -0.008 N12 -0.001 C8 0.017 C7 0.022 Plane nr : ( 39) Nr of atoms : ( 7) RMSD to least-squares plane (A): ( 0.029) Atom Dist (A) C3 0.003 N34 0.026 C39 0.048 C38 -0.049 C2 -0.016 N4 0.004 C5 -0.016 Plane nr : ( 42) Nr of atoms : ( 6) RMSD to least-squares plane (A): ( 0.033) Atom Dist (A) C38 -0.032 N37 -0.041 C48 -0.002 C49 -0.009 C39 0.052 N52 0.031 Plane nr : ( 54) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C6 0.000 C1 -0.001 C5 0.001 C2 0.003 C7 -0.001 N4 0.000 C3 -0.001 N34 -0.001 C39 0.000 Plane nr : ( 58) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -1.805E-07) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) N12 0.003 C7 -0.001 C11 -0.001 C1 -0.001 C8 0.000 N10 0.000 N13 -0.001 C9 0.001 Plane nr : ( 62) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C19 0.001 C14 -0.001 C18 0.001 N13 0.000 C15 -0.003 C17 -0.001 C16 0.003 C20 -0.001 CL24 0.001 Plane nr : ( 63) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.030) Atom Dist (A) C35 0.030 N34 0.029 C36 -0.029 C3 -0.031 Plane nr : ( 64) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -2.668E-07) RMSD to least-squares plane (A): ( 0.030) Atom Dist (A) C36 -0.032 C35 0.030 N37 -0.029 C48 0.031 ------------------- ----- SUMMARY ----- ------------------- Residue type : (WAI) Identifier : ( 7692) Segment ID : ( ) Nr of atoms : ( 30) List of elements (from file) : ( C22 H26 CL N7) Deduced formula : (C22 N7 CL1) Guestimated total nr of Hs : ( 28) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 33) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 33) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 45) Nr of dihedrals found : ( 58) Nr of atoms with impropers : ( 9) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 10)