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 R17 ALLYL-(4-(3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY)-BUT- 2- ENYL)-METHYL-AMINE) > (REMARK R17 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK R17 Extracted from PDB file pdb1o6q.ent) > (REMARK R17 Formula C22 H22 BR N O2) Formula : (R17 C22 H22 BR N O2) > (REMARK R17 Nr of non-hydrogen atoms 26) > (REMARK R17 Eigen-values covariance X/Y/Z 675.5 38.3 23.9) > (REMARK R17 Residue type R17) > (REMARK R17 Residue name 6493) > (REMARK R17 Original residue name (for O) $A800) > (REMARK R17 RESOLUTION. 2.80 ANGSTROMS.) > (REMARK R17 occurs in 0 other PDB entries) > (REMARK R17) Using residue : (R17) Identifier : ( 6493) Segment ID : ( ) Using formula : ( C22 H22 BR N O2) Element ? | C| Carbon | 6 22 Element ? | H| Hydrogen | 1 22 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 1 Element ? | O| Oxygen | 8 2 Atom # 1 = C3A @ 1.591 1.450 -10.938 1.00 20.00 Atom # 2 = C2A @ 0.656 1.019 -10.128 1.00 20.00 Atom # 3 = C1A @ 0.889 -0.214 -9.296 1.00 20.00 Atom # 4 = N1 @ 0.782 0.127 -7.871 1.00 20.00 Atom # 5 = C1B @ 1.019 -1.113 -7.121 1.00 20.00 Atom # 6 = C2B @ 0.923 -0.832 -5.643 1.00 20.00 Atom # 7 = C3B @ 0.029 -1.453 -4.915 1.00 20.00 Atom # 8 = C4B @ -0.066 -1.172 -3.437 1.00 20.00 Atom # 9 = O5B @ -1.369 -0.672 -3.131 1.00 20.00 Atom # 10 = C6C @ -1.395 -0.438 -1.793 1.00 20.00 Atom # 11 = C7C @ -2.544 0.061 -1.207 1.00 20.00 Atom # 12 = C7P @ -2.574 0.296 0.162 1.00 20.00 Atom # 13 = O1C @ -3.523 0.763 0.998 1.00 20.00 Atom # 14 = C2C @ -3.070 0.819 2.262 1.00 20.00 Atom # 15 = C3C @ -1.790 0.386 2.313 1.00 20.00 Atom # 16 = C3P @ -1.429 0.029 0.928 1.00 20.00 Atom # 17 = C4C @ -0.278 -0.468 0.323 1.00 20.00 Atom # 18 = C5C @ -0.265 -0.699 -1.024 1.00 20.00 Atom # 19 = C1D @ -0.927 0.290 3.515 1.00 20.00 Atom # 20 = C2D @ -1.306 -0.518 4.585 1.00 20.00 Atom # 21 = C3D @ -0.499 -0.605 5.701 1.00 20.00 Atom # 22 = C4D @ 0.685 0.108 5.758 1.00 20.00 Atom # 23 = C5D @ 1.066 0.912 4.698 1.00 20.00 Atom # 24 = C6D @ 0.269 1.002 3.575 1.00 20.00 Atom # 25 = BR25 @ 1.786 -0.014 7.291 1.00 20.00 Atom # 26 = C1E @ 1.904 1.025 -7.567 1.00 20.00 > (REMARK R17 ENDHET) Nr of atoms read : ( 26) Nr of extra examples : ( 0) Expected formula : ( C22 H22 BR N O2) Observed formula : (C22 N1 O2 BR1) Element | H| Expected 22 | Observed 0 Element | C| Expected 22 | Observed 22 Element | N| Expected 1 | Observed 1 Element | O| Expected 2 | Observed 2 Element |BR| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C3A - C2A = 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 C2A - C1A = 1.506 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 C1A - N1 = 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 N1 - C1B = 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 N1 - C1E = 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 C1B - C2B = 1.508 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 C2B - C3B = 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 C3B - C4B = 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 - O5B = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond O5B - C6C = 1.359 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.00) For: C-O partial double Bond C6C - C7C = 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 C6C - C5C = 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 C7C - C7P = 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 C7P - O1C = 1.348 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.01) For: C-O partial double Bond C7P - C3P = 1.403 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 O1C - C2C = 1.344 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.02) For: C-O partial double Bond C2C - C3C = 1.352 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.01) For: C-C double or partial triple; range 1.309-1.337 Bond C3C - C3P = 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 C3C - C1D = 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 C3P - C4C = 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 C4C - C5C = 1.367 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.02) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C1D - C2D = 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 C1D - C6D = 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 C2D - C3D = 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 C3D - C4D = 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 C4D - C5D = 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 C4D - BR25 = 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 C5D - C6D = 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 Nr of bonds found : ( 28) 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 C3A Nbrs: 1 ~Hs: 2 Carbon C2A Nbrs: 2 ~Hs: 1 Carbon C1A Nbrs: 2 ~Hs: 2 Nitrogen N1 Nbrs: 3 ~Hs: 0 Carbon C1B Nbrs: 2 ~Hs: 2 Carbon C2B Nbrs: 2 ~Hs: 1 Carbon C3B Nbrs: 2 ~Hs: 1 Carbon C4B Nbrs: 2 ~Hs: 2 Oxygen O5B Nbrs: 2 ~Hs: 0 Carbon C6C Nbrs: 3 ~Hs: 0 Carbon C7C Nbrs: 2 ~Hs: 1 Carbon C7P Nbrs: 3 ~Hs: 0 Oxygen O1C Nbrs: 2 ~Hs: 0 Carbon C2C Nbrs: 2 ~Hs: 1 Carbon C3C Nbrs: 3 ~Hs: 0 Carbon C3P Nbrs: 3 ~Hs: 0 Carbon C4C Nbrs: 2 ~Hs: 1 Carbon C5C Nbrs: 2 ~Hs: 1 Carbon C1D Nbrs: 3 ~Hs: 0 Carbon C2D Nbrs: 2 ~Hs: 1 Carbon C3D Nbrs: 2 ~Hs: 1 Carbon C4D Nbrs: 3 ~Hs: 0 Carbon C5D Nbrs: 2 ~Hs: 1 Carbon C6D Nbrs: 2 ~Hs: 1 Carbon C1E Nbrs: 1 ~Hs: 3 Est. total nr of hydrogens : ( 22) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C3A C2A C1A 120.04 C2A C1A N1 109.55 C1A N1 C1B 106.72 C1A N1 C1E 106.68 C1B N1 C1E 106.69 N1 C1B C2B 109.45 C1B C2B C3B 120.01 C2B C3B C4B 119.98 C3B C4B O5B 109.43 C4B O5B C6C 106.78 O5B C6C C7C 119.69 O5B C6C C5C 119.76 C7C C6C C5C 120.54 C6C C7C C7P 119.77 C7C C7P O1C 133.22 C7C C7P C3P 119.21 O1C C7P C3P 107.56 C7P O1C C2C 111.12 O1C C2C C3C 109.95 C2C C3C C3P 105.89 C2C C3C C1D 127.03 C3P C3C C1D 127.08 C7P C3P C3C 105.47 C7P C3P C4C 120.36 C3C C3P C4C 134.17 C3P C4C C5C 119.77 C6C C5C C4C 120.35 C3C C1D C2D 120.11 C3C C1D C6D 120.10 C2D C1D C6D 119.79 C1D C2D C3D 119.90 C2D C3D C4D 120.09 C3D C4D C5D 120.23 C3D C4D BR25 119.90 C5D C4D BR25 119.87 C4D C5D C6D 120.15 C1D C6D C5D 119.84 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C3A C2A C1A N1 120.00 C2A C1A N1 C1B -179.98 Flat ? C2A C1A N1 C1E -66.21 C1A N1 C1B C2B -180.00 Flat ? C1E N1 C1B C2B 66.24 N1 C1B C2B C3B 119.95 C1B C2B C3B C4B 179.97 Flat ? C2B C3B C4B O5B 120.08 C3B C4B O5B C6C -179.99 Flat ? C4B O5B C6C C7C 179.78 Flat ? C4B O5B C6C C5C -0.06 Flat ? O5B C6C C7C C7P 179.75 Flat ? C5C C6C C7C C7P -0.41 Flat ? O5B C6C C5C C4C -180.00 Flat ? C7C C6C C5C C4C 0.16 Flat ? C6C C7C C7P O1C -179.84 Flat ? C6C C7C C7P C3P 0.39 Flat ? C7C C7P O1C C2C -179.74 Flat ? C3P C7P O1C C2C 0.05 Flat ? C7C C7P C3P C3C 179.78 Flat ? C7C C7P C3P C4C -0.13 Flat ? O1C C7P C3P C3C -0.04 Flat ? O1C C7P C3P C4C -179.95 Flat ? C7P O1C C2C C3C -0.03 Flat ? O1C C2C C3C C3P 0.00 Flat ? O1C C2C C3C C1D -179.99 Flat ? C2C C3C C3P C7P 0.02 Flat ? C2C C3C C3P C4C 179.91 Flat ? C1D C3C C3P C7P -179.98 Flat ? C1D C3C C3P C4C -0.09 Flat ? C2C C3C C1D C2D 60.03 C2C C3C C1D C6D -120.31 C3P C3C C1D C2D -119.97 C3P C3C C1D C6D 59.69 C7P C3P C4C C5C -0.12 Flat ? C3C C3P C4C C5C -179.99 Flat ? C3P C4C C5C C6C 0.10 Flat ? C3C C1D C2D C3D 179.95 Flat ? C6D C1D C2D C3D 0.29 Flat ? C3C C1D C6D C5D 179.80 Flat ? C2D C1D C6D C5D -0.54 Flat ? C1D C2D C3D C4D -0.03 Flat ? C2D C3D C4D C5D 0.04 Flat ? C2D C3D C4D BR25 179.94 Flat ? C3D C4D C5D C6D -0.30 Flat ? BR25 C4D C5D C6D 179.80 Flat ? C4D C5D C6D C1D 0.55 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- N1 C1A C1B C1E -39.12 C6C O5B C7C C5C 0.09 C7P C7C O1C C3P 0.15 C3C C2C C3P C1D 0.00 C3P C7P C3C C4C 0.05 C1D C3C C2D C6D -0.20 C4D C3D C5D BR25 -0.06 Number of possible flat planes : ( 44) Looking for more planes ... Number of possible flat planes : ( 59) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -2.004E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.154E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.621E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.629E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.405E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.185E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.385E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.418E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.712E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.630E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.385E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.621E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.059E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.347E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.073E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.487E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.547E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.534E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.527E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.234E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.582E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.534E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.593E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.487E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.698E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.605E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.487E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.334E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.583E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.985E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.385E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.452E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.955E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.527E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.593E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.645E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.152E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.054E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.799E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.516E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.940E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.355E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.996E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.742E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.063E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.652E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.518E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.643E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.186E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.357E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.624E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.044E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.878E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.508E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.739E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.206E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.648E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.202E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.427E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.625E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.637E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.292E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.375E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.739E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.561E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.220E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.518E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.681E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.783E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.694E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.202E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.116E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.517E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.009E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.694E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.220E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.771E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.637E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.329E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.398E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.044E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.561E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.259E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.434E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.801E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.994E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.206E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.357E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.180E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.629E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.316E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.648E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.200E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.972E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.936E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.130E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.311E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.174E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.739E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.390E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.030E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.578E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.710E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.467E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.074E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.107E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.777E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.000E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.777E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.081E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.777E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.116E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.014E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.083E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.355E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.376E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.478E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.652E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.645E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.259E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.496E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.922E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.854E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.994E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.078E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.144E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.643E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.204E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.357E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.526E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.392E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.777E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.004E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.004E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.621E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.629E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.405E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.185E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.385E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.418E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.712E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.629E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.811E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.636E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.418E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.652E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.534E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.804E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.740E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.432E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.712E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.397E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.518E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.063E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.518E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.783E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.878E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.892E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.069E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.764E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.285E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.273E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.206E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.985E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.099E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.836E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.673E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.311E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.386E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.074E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.467E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.343E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.114E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.390E-08) Removing non-unique planes ... Plane nr : ( 46) Nr of atoms : ( 5) WARNING - Reset negative RMSD in LSQGJK : ( -2.004E-07) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C1B 0.000 N1 0.000 C2B 0.000 C1A 0.000 C2A 0.000 Plane nr : ( 48) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -4.223E-08) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C3B 0.000 C2B 0.000 C4B 0.000 C1B 0.000 Plane nr : ( 55) Nr of atoms : ( 13) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C5C 0.000 C6C 0.000 C4C 0.001 O5B -0.001 C7C 0.004 C3P -0.001 C4B 0.000 C7P -0.001 C3C 0.000 C3B -0.001 O1C -0.001 C2C -0.001 C1D 0.000 Plane nr : ( 59) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C6D -0.003 C1D 0.002 C5D 0.002 C3C 0.001 C2D 0.000 C4D 0.000 C3D -0.001 BR25 0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (R17) Identifier : ( 6493) Segment ID : ( ) Nr of atoms : ( 26) List of elements (from file) : ( C22 H22 BR N O2) Deduced formula : (C22 N1 O2 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 : ( 28) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 28) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 37) Nr of dihedrals found : ( 47) Nr of atoms with impropers : ( 7) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 4)