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 HM2 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2- YLPYRIMIDIN-4-AMINE) > (REMARK HM2 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK HM2 Extracted from PDB file pdb2g6p.ent) > (REMARK HM2 Formula C18 H17 CL N4) Formula : (HM2 C18 H17 CL N4) > (REMARK HM2 Nr of non-hydrogen atoms 23) > (REMARK HM2 Eigen-values covariance X/Y/Z 146.1 78.9 32.8) > (REMARK HM2 Residue type HM2) > (REMARK HM2 Residue name 4240) > (REMARK HM2 Original residue name (for O) $410) > (REMARK HM2 RESOLUTION. 1.90 ANGSTROMS.) > (REMARK HM2 occurs in 0 other PDB entries) > (REMARK HM2) Using residue : (HM2) Identifier : ( 4240) Segment ID : ( ) Using formula : ( C18 H17 CL N4) Element ? | C| Carbon | 6 18 Element ? | H| Hydrogen | 1 17 Element ? |CL| Chlorine | 17 1 Element ? | N| Nitrogen | 7 4 Atom # 1 = N1 @ 1.600 2.727 -0.006 1.00 20.00 Atom # 2 = N2 @ 0.968 0.011 0.001 1.00 20.00 Atom # 3 = N3 @ 3.224 -0.508 0.002 1.00 20.00 Atom # 4 = N4 @ -0.695 -1.658 0.001 1.00 20.00 Atom # 5 = C1 @ 1.852 4.019 0.000 1.00 20.00 Atom # 6 = C2 @ 3.154 4.488 0.000 1.00 20.00 Atom # 7 = C3 @ 4.204 3.581 0.001 1.00 20.00 Atom # 8 = C4 @ 3.908 2.229 0.001 1.00 20.00 Atom # 9 = C5 @ 2.575 1.827 0.001 1.00 20.00 Atom # 10 = C6 @ 2.241 0.381 0.001 1.00 20.00 Atom # 11 = C7 @ 0.637 -1.274 0.002 1.00 20.00 Atom # 12 = C8 @ 2.967 -1.807 0.003 1.00 20.00 Atom # 13 = C9 @ 1.653 -2.236 -0.004 1.00 20.00 Atom # 14 = C10 @ -1.750 -0.641 0.001 1.00 20.00 Atom # 15 = C11 @ -3.118 -1.326 0.001 1.00 20.00 Atom # 16 = C12 @ -4.203 -0.280 0.001 1.00 20.00 Atom # 17 = C13 @ -4.700 0.199 -1.197 1.00 20.00 Atom # 18 = C14 @ -5.696 1.158 -1.197 1.00 20.00 Atom # 19 = C15 @ -6.194 1.638 0.000 1.00 20.00 Atom # 20 = C16 @ -5.697 1.158 1.197 1.00 20.00 Atom # 21 = C17 @ -4.705 0.196 1.198 1.00 20.00 Atom # 22 = C18 @ 4.095 -2.806 0.004 1.00 20.00 Atom # 23 = CL1 @ 1.272 -3.930 -0.004 1.00 20.00 > (REMARK HM2 ENDHET) Nr of atoms read : ( 23) Nr of extra examples : ( 0) Expected formula : ( C18 H17 CL N4) Observed formula : (C18 N4 CL1) Element | H| Expected 17 | Observed 0 Element | C| Expected 18 | Observed 18 Element | N| Expected 4 | Observed 4 Element |CL| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond N1 - C1 = 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 N1 - C5 = 1.327 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 N2 - C6 = 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 N2 - C7 = 1.327 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 N3 - C6 = 1.325 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 N3 - C8 = 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 N4 - C7 = 1.386 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond N4 - C10 = 1.465 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 C1 - C2 = 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 C2 - C3 = 1.387 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 - C4 = 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 C4 - C5 = 1.392 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 C5 - C6 = 1.484 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 C7 - C9 = 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 C8 - C9 = 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 C8 - C18 = 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 C9 - CL1 = 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 C10 - C11 = 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 C11 - C12 = 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 C12 - C13 = 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 C12 - C17 = 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 C13 - C14 = 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 C14 - C15 = 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 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 = 1.382 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 Nr of bonds found : ( 25) 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) Nitrogen N1 Nbrs: 2 ~Hs: 1 Nitrogen N2 Nbrs: 2 ~Hs: 1 Nitrogen N3 Nbrs: 2 ~Hs: 1 Nitrogen N4 Nbrs: 2 ~Hs: 1 Carbon C1 Nbrs: 2 ~Hs: 1 Carbon C2 Nbrs: 2 ~Hs: 1 Carbon C3 Nbrs: 2 ~Hs: 1 Carbon C4 Nbrs: 2 ~Hs: 1 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C6 Nbrs: 3 ~Hs: 0 Carbon C7 Nbrs: 3 ~Hs: 0 Carbon C8 Nbrs: 3 ~Hs: 0 Carbon C9 Nbrs: 3 ~Hs: 0 Carbon C10 Nbrs: 2 ~Hs: 2 Carbon C11 Nbrs: 2 ~Hs: 2 Carbon C12 Nbrs: 3 ~Hs: 0 Carbon C13 Nbrs: 2 ~Hs: 1 Carbon C14 Nbrs: 2 ~Hs: 1 Carbon C15 Nbrs: 2 ~Hs: 1 Carbon C16 Nbrs: 2 ~Hs: 1 Carbon C17 Nbrs: 2 ~Hs: 1 Carbon C18 Nbrs: 1 ~Hs: 3 Est. total nr of hydrogens : ( 20) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C1 N1 C5 121.67 C6 N2 C7 120.65 C6 N3 C8 120.93 C7 N4 C10 119.97 N1 C1 C2 120.85 C1 C2 C3 119.37 C2 C3 C4 118.47 C3 C4 C5 119.13 N1 C5 C4 120.51 N1 C5 C6 119.70 C4 C5 C6 119.79 N2 C6 N3 121.67 N2 C6 C5 119.21 N3 C6 C5 119.12 N2 C7 N4 120.53 N2 C7 C9 118.99 N4 C7 C9 120.48 N3 C8 C9 119.27 N3 C8 C18 120.34 C9 C8 C18 120.39 C7 C9 C8 118.48 C7 C9 CL1 120.76 C8 C9 CL1 120.76 N4 C10 C11 109.45 C10 C11 C12 109.45 C11 C12 C13 119.95 C11 C12 C17 120.02 C13 C12 C17 120.03 C12 C13 C14 119.95 C13 C14 C15 120.02 C14 C15 C16 119.98 C15 C16 C17 120.04 C12 C17 C16 119.98 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C5 N1 C1 C2 0.67 Flat ? C1 N1 C5 C4 -0.67 Flat ? C1 N1 C5 C6 179.68 Flat ? C7 N2 C6 N3 0.00 Flat ? C7 N2 C6 C5 -179.95 Flat ? C6 N2 C7 N4 -179.95 Flat ? C6 N2 C7 C9 -0.33 Flat ? C8 N3 C6 N2 0.00 Flat ? C8 N3 C6 C5 179.95 Flat ? C6 N3 C8 C9 0.33 Flat ? C6 N3 C8 C18 179.99 Flat ? C10 N4 C7 N2 -0.10 Flat ? C10 N4 C7 C9 -179.71 Flat ? C7 N4 C10 C11 -179.95 Flat ? N1 C1 C2 C3 -0.35 Flat ? C1 C2 C3 C4 0.05 Flat ? C2 C3 C4 C5 -0.05 Flat ? C3 C4 C5 N1 0.35 Flat ? C3 C4 C5 C6 180.00 Flat ? N1 C5 C6 N2 -0.35 Flat ? N1 C5 C6 N3 179.70 Flat ? C4 C5 C6 N2 180.00 Flat ? C4 C5 C6 N3 0.05 Flat ? N2 C7 C9 C8 0.65 Flat ? N2 C7 C9 CL1 -179.96 Flat ? N4 C7 C9 C8 -179.73 Flat ? N4 C7 C9 CL1 -0.34 Flat ? N3 C8 C9 C7 -0.65 Flat ? N3 C8 C9 CL1 179.96 Flat ? C18 C8 C9 C7 179.69 Flat ? C18 C8 C9 CL1 0.30 Flat ? N4 C10 C11 C12 180.00 Flat ? C10 C11 C12 C13 90.00 C10 C11 C12 C17 -90.27 C11 C12 C13 C14 179.96 Flat ? C17 C12 C13 C14 0.24 Flat ? C11 C12 C17 C16 179.81 Flat ? C13 C12 C17 C16 -0.47 Flat ? C12 C13 C14 C15 0.03 Flat ? C13 C14 C15 C16 -0.07 Flat ? C14 C15 C16 C17 -0.17 Flat ? C15 C16 C17 C12 0.44 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C5 N1 C4 C6 0.21 C6 N2 N3 C5 0.03 C7 N2 N4 C9 -0.22 C8 N3 C9 C18 -0.20 C9 C7 C8 CL1 -0.37 C12 C11 C13 C17 -0.16 Number of possible flat planes : ( 46) Looking for more planes ... Number of possible flat planes : ( 61) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -2.368E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.862E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.365E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.687E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.138E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.815E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.988E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.365E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.022E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.863E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.988E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.589E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.433E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.423E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.577E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.625E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.132E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.893E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.659E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.520E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.554E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.577E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.174E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.105E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.753E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.018E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.300E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.006E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.539E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.439E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.596E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.554E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.018E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.131E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.007E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.578E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.497E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.733E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.302E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.671E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.715E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.423E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.020E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.969E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.324E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.556E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.514E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.013E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.527E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.969E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.324E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.527E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.255E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.001E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.380E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.475E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.300E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.638E-12) WARNING - Reset negative RMSD in LSQGJK : ( -4.377E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.297E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.894E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.104E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.688E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.982E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.128E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.180E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.142E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.742E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.638E-12) WARNING - Reset negative RMSD in LSQGJK : ( -2.438E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.820E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.052E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.233E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.601E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.022E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.357E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.100E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.942E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.022E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.671E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.634E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.687E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.045E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.959E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.022E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.045E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.989E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.613E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.277E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.589E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.148E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.188E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.433E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.299E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.147E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.968E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.556E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.423E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.606E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.790E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.226E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.265E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.989E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.467E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.174E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.644E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.101E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.790E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.003E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.147E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.968E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.644E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.970E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.501E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.790E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.226E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.147E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.621E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.553E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.215E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.410E-14) WARNING - Reset negative RMSD in LSQGJK : ( -6.506E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.011E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.131E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.697E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.482E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.198E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.048E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.820E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.894E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.457E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.553E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.142E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.104E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.489E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.873E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.376E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.757E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.915E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.128E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.180E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.142E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.365E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.899E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.553E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.084E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.915E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.506E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.011E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.811E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.225E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.598E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.615E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.420E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.520E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.365E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.928E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.078E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.844E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.156E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.142E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.532E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.030E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.553E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.198E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.915E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.091E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.438E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.820E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.022E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.558E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.824E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.784E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.022E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.558E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.197E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.073E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.693E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.511E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.784E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.721E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.243E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.045E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.467E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.968E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.577E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.913E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.477E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.249E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.644E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.831E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.018E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.697E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.633E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.119E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.517E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.156E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.426E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.486E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.154E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.872E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.598E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.615E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.330E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.520E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.321E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.538E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.899E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.883E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.923E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.178E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.938E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.156E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.142E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.022E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.368E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.862E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.365E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.687E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.138E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.577E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.893E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.380E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.520E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.302E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.671E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.715E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.020E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.423E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.932E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.324E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.127E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.300E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.371E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.297E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.348E-16) WARNING - Reset negative RMSD in LSQGJK : ( -2.887E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.368E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.862E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.022E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.357E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.942E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.022E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.671E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.534E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.942E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.687E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.959E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.365E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.022E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.337E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.742E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.618E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.438E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.820E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.091E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.438E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.095E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.426E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.022E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.004E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.004E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.693E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.784E-07) Removing non-unique planes ... Plane nr : ( 56) Nr of atoms : ( 18) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C11 -0.001 C10 -0.001 C12 -0.001 N4 -0.001 C7 -0.002 N2 -0.001 C9 0.005 C6 -0.001 C8 -0.002 CL1 0.005 N3 -0.001 C5 -0.001 C18 -0.003 N1 0.006 C4 -0.001 C1 0.000 C3 -0.001 C2 0.000 Plane nr : ( 61) Nr of atoms : ( 7) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C17 0.003 C12 -0.001 C16 -0.002 C11 -0.001 C13 0.000 C15 -0.001 C14 0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (HM2) Identifier : ( 4240) Segment ID : ( ) Nr of atoms : ( 23) List of elements (from file) : ( C18 H17 CL N4) Deduced formula : (C18 N4 CL1) Guestimated total nr of Hs : ( 20) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 25) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 25) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 33) Nr of dihedrals found : ( 42) Nr of atoms with impropers : ( 6) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 2)