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 R01 (4p-((ALLYL(METHYL)AMINO)METHYL)-1,1p-BIPHENYL-4-YL) (4- BROMOPHENYL)METHANONE) > (REMARK R01 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK R01 Extracted from PDB file pdb1h35.ent) > (REMARK R01 Formula C24 H22 BR N O) Formula : (R01 C24 H22 BR N O) > (REMARK R01 Nr of non-hydrogen atoms 27) > (REMARK R01 Eigen-values covariance X/Y/Z 710.6 49.2 24.2) > (REMARK R01 Residue type R01) > (REMARK R01 Residue name 6485) > (REMARK R01 Original residue name (for O) $A800) > (REMARK R01 RESOLUTION. 2.80 ANGSTROMS.) > (REMARK R01 occurs in 0 other PDB entries) > (REMARK R01) Using residue : (R01) Identifier : ( 6485) Segment ID : ( ) Using formula : ( C24 H22 BR N O) Element ? | C| Carbon | 6 24 Element ? | H| Hydrogen | 1 22 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 1 Element ? | O| Oxygen | 8 1 Atom # 1 = C1G @ -1.263 -0.112 3.782 1.00 20.00 Atom # 2 = C1 @ -2.360 -0.150 2.793 1.00 20.00 Atom # 3 = O2 @ -3.512 -0.259 3.167 1.00 20.00 Atom # 4 = C4A @ -2.058 -0.054 1.352 1.00 20.00 Atom # 5 = C3A @ -2.840 -0.750 0.425 1.00 20.00 Atom # 6 = C2A @ -2.558 -0.660 -0.918 1.00 20.00 Atom # 7 = C1A @ -1.491 0.125 -1.356 1.00 20.00 Atom # 8 = C2B @ -0.806 1.442 -3.359 1.00 20.00 Atom # 9 = C3B @ -0.524 1.525 -4.708 1.00 20.00 Atom # 10 = C4B @ -0.620 0.400 -5.508 1.00 20.00 Atom # 11 = C1C @ -0.311 0.498 -6.980 1.00 20.00 Atom # 12 = C5B @ -1.003 -0.811 -4.963 1.00 20.00 Atom # 13 = C6B @ -1.282 -0.908 -3.615 1.00 20.00 Atom # 14 = N1D @ 1.116 0.233 -7.199 1.00 20.00 Atom # 15 = C1F @ 1.344 -1.172 -6.841 1.00 20.00 Atom # 16 = C1E @ 1.348 0.344 -8.646 1.00 20.00 Atom # 17 = C2E @ 2.802 0.082 -8.942 1.00 20.00 Atom # 18 = C3E @ 3.142 -0.909 -9.729 1.00 20.00 Atom # 19 = C6A @ -0.705 0.815 -0.432 1.00 20.00 Atom # 20 = C5A @ -0.989 0.731 0.911 1.00 20.00 Atom # 21 = C2G @ -1.552 -0.042 5.147 1.00 20.00 Atom # 22 = C3G @ -0.523 -0.007 6.065 1.00 20.00 Atom # 23 = C4G @ 0.792 -0.041 5.636 1.00 20.00 Atom # 24 = C1B @ -1.187 0.221 -2.804 1.00 20.00 Atom # 25 = BR27 @ 2.196 0.005 6.902 1.00 20.00 Atom # 26 = C5G @ 1.085 -0.111 4.284 1.00 20.00 Atom # 27 = C6G @ 0.066 -0.152 3.356 1.00 20.00 > (REMARK R01 ENDHET) Nr of atoms read : ( 27) Nr of extra examples : ( 0) Expected formula : ( C24 H22 BR N O) Observed formula : (C24 N1 O1 BR1) Element | H| Expected 22 | Observed 0 Element | C| Expected 24 | Observed 24 Element | N| Expected 1 | Observed 1 Element | O| Expected 1 | Observed 1 Element |BR| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C1G - C1 = 1.477 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 C1G - C2G = 1.397 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 C1G - C6G = 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 C1 - O2 = 1.216 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.24 (devn. 0.02) For: C-O double; range 1.23-1.26 Bond C1 - C4A = 1.475 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 C4A - C3A = 1.398 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 C4A - C5A = 1.398 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 C3A - C2A = 1.375 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 C2A - C1A = 1.395 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 C1A - C6A = 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 C1A - C1B = 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 C2B - C3B = 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 C2B - C1B = 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 C3B - C4B = 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 C4B - C1C = 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 C4B - C5B = 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 C1C - N1D = 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 C5B - C6B = 1.380 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 C6B - C1B = 1.393 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 N1D - C1F = 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 N1D - C1E = 1.470 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 C1E - C2E = 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 C2E - C3E = 1.310 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.03) For: C-C double or partial triple; range 1.309-1.337 Bond C6A - C5A = 1.375 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 C2G - C3G = 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 C3G - C4G = 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 C4G - BR27 = 1.891 A (cutoff : 2.240) Nr of entries in library : ( 3) Closest to 1.87 (devn. 0.02) For: C-Br CH2=CH-Br or C6H5-Br type; range 1.85-1.89 Bond C4G - C5G = 1.385 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 C5G - C6G = 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 Nr of bonds found : ( 29) 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 C1G Nbrs: 3 ~Hs: 0 Carbon C1 Nbrs: 3 ~Hs: 0 Oxygen O2 Nbrs: 1 ~Hs: 0 Carbon C4A Nbrs: 3 ~Hs: 0 Carbon C3A Nbrs: 2 ~Hs: 1 Carbon C2A Nbrs: 2 ~Hs: 1 Carbon C1A Nbrs: 3 ~Hs: 0 Carbon C2B Nbrs: 2 ~Hs: 1 Carbon C3B Nbrs: 2 ~Hs: 1 Carbon C4B Nbrs: 3 ~Hs: 0 Carbon C1C Nbrs: 2 ~Hs: 2 Carbon C5B Nbrs: 2 ~Hs: 1 Carbon C6B Nbrs: 2 ~Hs: 1 Nitrogen N1D Nbrs: 3 ~Hs: 0 Carbon C1F Nbrs: 1 ~Hs: 3 Carbon C1E Nbrs: 2 ~Hs: 2 Carbon C2E Nbrs: 2 ~Hs: 1 Carbon C3E Nbrs: 1 ~Hs: 2 Carbon C6A Nbrs: 2 ~Hs: 1 Carbon C5A Nbrs: 2 ~Hs: 1 Carbon C2G Nbrs: 2 ~Hs: 1 Carbon C3G Nbrs: 2 ~Hs: 1 Carbon C4G Nbrs: 3 ~Hs: 0 Carbon C1B Nbrs: 3 ~Hs: 0 Carbon C5G Nbrs: 2 ~Hs: 1 Carbon C6G Nbrs: 2 ~Hs: 1 Est. total nr of hydrogens : ( 22) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C1 C1G C2G 120.11 C1 C1G C6G 120.12 C2G C1G C6G 119.77 C1G C1 O2 119.99 C1G C1 C4A 120.01 O2 C1 C4A 120.01 C1 C4A C3A 120.04 C1 C4A C5A 120.08 C3A C4A C5A 119.88 C4A C3A C2A 120.01 C3A C2A C1A 120.01 C2A C1A C6A 120.07 C2A C1A C1B 119.99 C6A C1A C1B 119.94 C3B C2B C1B 119.83 C2B C3B C4B 120.12 C3B C4B C1C 119.84 C3B C4B C5B 120.24 C1C C4B C5B 119.93 C4B C1C N1D 109.47 C4B C5B C6B 120.19 C5B C6B C1B 119.86 C1C N1D C1F 106.71 C1C N1D C1E 106.66 C1F N1D C1E 106.73 N1D C1E C2E 109.43 C1E C2E C3E 119.99 C1A C6A C5A 120.00 C4A C5A C6A 120.02 C1G C2G C3G 119.82 C2G C3G C4G 120.13 C3G C4G BR27 119.83 C3G C4G C5G 120.33 BR27 C4G C5G 119.84 C1A C1B C2B 120.10 C1A C1B C6B 120.13 C2B C1B C6B 119.77 C4G C5G C6G 120.14 C1G C6G C5G 119.82 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C2G C1G C1 O2 -7.55 Flat ? C2G C1G C1 C4A 172.37 Flat ? C6G C1G C1 O2 172.16 Flat ? C6G C1G C1 C4A -7.92 Flat ? C1 C1G C2G C3G 179.99 Flat ? C6G C1G C2G C3G 0.28 Flat ? C1 C1G C6G C5G 179.75 Flat ? C2G C1G C6G C5G -0.54 Flat ? C1G C1 C4A C3A 145.99 C1G C1 C4A C5A -33.92 O2 C1 C4A C3A -34.08 O2 C1 C4A C5A 146.00 C1 C4A C3A C2A 180.00 Flat ? C5A C4A C3A C2A -0.09 Flat ? C1 C4A C5A C6A 179.72 Flat ? C3A C4A C5A C6A -0.19 Flat ? C4A C3A C2A C1A 0.05 Flat ? C3A C2A C1A C6A 0.28 Flat ? C3A C2A C1A C1B 179.96 Flat ? C2A C1A C6A C5A -0.57 Flat ? C1B C1A C6A C5A 179.75 Flat ? C2A C1A C1B C2B 140.24 C2A C1A C1B C6B -39.71 C6A C1A C1B C2B -40.08 C6A C1A C1B C6B 139.97 C1B C2B C3B C4B 0.05 Flat ? C3B C2B C1B C1A 179.99 Flat ? C3B C2B C1B C6B -0.06 Flat ? C2B C3B C4B C1C 179.98 Flat ? C2B C3B C4B C5B 0.23 Flat ? C3B C4B C1C N1D 89.98 C5B C4B C1C N1D -90.27 C3B C4B C5B C6B -0.51 Flat ? C1C C4B C5B C6B 179.74 Flat ? C4B C1C N1D C1F 66.20 C4B C1C N1D C1E -179.99 Flat ? C4B C5B C6B C1B 0.50 Flat ? C5B C6B C1B C1A 179.74 Flat ? C5B C6B C1B C2B -0.21 Flat ? C1C N1D C1E C2E 180.00 Flat ? C1F N1D C1E C2E -66.22 N1D C1E C2E C3E 120.04 C1A C6A C5A C4A 0.52 Flat ? C1G C2G C3G C4G 0.00 Flat ? C2G C3G C4G BR27 -179.92 Flat ? C2G C3G C4G C5G -0.03 Flat ? C3G C4G C5G C6G -0.23 Flat ? BR27 C4G C5G C6G 179.66 Flat ? C4G C5G C6G C1G 0.51 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C1G C1 C2G C6G -0.17 C1 C1G O2 C4A -0.05 C4A C1 C3A C5A 0.05 C1A C2A C6A C1B -0.19 C4B C3B C1C C5B 0.14 N1D C1C C1F C1E -39.13 C4G C3G BR27 C5G -0.06 C1B C1A C2B C6B 0.03 Number of possible flat planes : ( 43) Looking for more planes ... Number of possible flat planes : ( 57) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -5.108E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.644E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.808E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.598E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.055E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.508E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.351E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.931E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.418E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.795E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.681E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.162E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.416E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.484E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.774E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.681E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.699E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.199E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.277E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.162E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.932E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.277E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.418E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.722E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.932E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.236E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.722E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.236E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.379E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.932E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.236E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.379E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.560E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.443E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.236E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.941E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.125E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.941E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.127E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.846E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.274E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.291E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.285E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.428E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.791E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.945E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.341E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.767E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.967E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.413E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.505E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.413E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.846E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.055E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.517E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.736E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.593E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.539E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.278E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.316E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.611E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.564E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.762E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.762E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.108E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.958E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.611E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.961E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.210E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.324E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.690E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.932E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.795E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.379E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.464E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.932E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.236E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.485E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.436E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.539E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.611E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.846E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.418E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.180E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.701E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.418E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.236E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.941E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.653E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.941E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.945E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.967E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.791E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.025E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.409E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.200E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.890E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.954E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.379E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.055E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.932E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.181E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.681E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.630E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.611E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.762E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.070E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.534E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.535E-07) Removing non-unique planes ... Plane nr : ( 7) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.060) Atom Dist (A) C1 0.006 C1G -0.006 C6G 0.059 C5G 0.042 O2 0.093 C4A -0.091 C2G -0.076 C4G -0.027 Plane nr : ( 50) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -1.846E-07) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C6B -0.002 C5B 0.003 C1B -0.001 C4B -0.001 C1A 0.000 C2B 0.001 C3B 0.000 C1C -0.001 Plane nr : ( 51) Nr of atoms : ( 5) WARNING - Reset negative RMSD in LSQGJK : ( -1.954E-07) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C1E 0.000 N1D 0.000 C2E 0.000 C1C 0.000 C4B 0.000 Plane nr : ( 53) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -1.932E-07) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C5A 0.002 C4A 0.001 C6A -0.004 C1 0.000 C3A -0.001 C1A 0.001 C2A -0.001 C1B 0.001 Plane nr : ( 54) Nr of atoms : ( 7) RMSD to least-squares plane (A): ( 0.035) Atom Dist (A) C2G -0.030 C1G -0.022 C3G -0.005 C1 -0.048 C6G 0.017 C4G 0.028 O2 0.061 Plane nr : ( 56) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -1.611E-07) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C5G -0.002 C4G -0.001 C6G 0.003 C3G 0.000 BR27 0.001 C1G -0.001 C2G 0.001 C1 -0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (R01) Identifier : ( 6485) Segment ID : ( ) Nr of atoms : ( 27) List of elements (from file) : ( C24 H22 BR N O) Deduced formula : (C24 N1 O1 BR1) Guestimated total nr of Hs : ( 22) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 29) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 29) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 39) Nr of dihedrals found : ( 49) Nr of atoms with impropers : ( 8) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 6)