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 65B 4-((6-AMINO-5-BROMO-2-((4-CYANOPHENYL)AMINO)PYRIMIDIN- 4-YL) OXY)-3,5-DIMETHYLBENZONITRILE) > (REMARK 65B Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK 65B Extracted from PDB file pdb1sv5.ent) > (REMARK 65B Formula C20 H15 BR N6 O) Formula : (65B C20 H15 BR N6 O) > (REMARK 65B Nr of non-hydrogen atoms 28) > (REMARK 65B Eigen-values covariance X/Y/Z 298.4 165.1 21.6) > (REMARK 65B Residue type 65B) > (REMARK 65B Residue name 1017) > (REMARK 65B Original residue name (for O) $600) > (REMARK 65B RESOLUTION. 2.90 ANGSTROMS.) > (REMARK 65B occurs in 0 other PDB entries) > (REMARK 65B) Using residue : (65B) Identifier : ( 1017) Segment ID : ( ) Using formula : ( C20 H15 BR N6 O) Element ? | C| Carbon | 6 20 Element ? | H| Hydrogen | 1 15 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 6 Element ? | O| Oxygen | 8 1 Atom # 1 = C1 @ 0.563 -0.041 2.868 1.00 20.00 Atom # 2 = O17 @ -0.760 -0.024 2.570 1.00 20.00 Atom # 3 = C2 @ 1.232 -1.254 2.983 1.00 20.00 Atom # 4 = C2' @ 0.487 -2.547 2.771 1.00 20.00 Atom # 5 = C3 @ 2.576 -1.276 3.285 1.00 20.00 Atom # 6 = C4 @ 3.266 -0.077 3.481 1.00 20.00 Atom # 7 = C5 @ 2.588 1.140 3.370 1.00 20.00 Atom # 8 = C6 @ 1.244 1.153 3.068 1.00 20.00 Atom # 9 = C6' @ 0.513 2.465 2.947 1.00 20.00 Atom # 10 = C13 @ -0.857 0.029 1.219 1.00 20.00 Atom # 11 = N12 @ 0.238 0.054 0.466 1.00 20.00 Atom # 12 = C11 @ 0.153 0.105 -0.854 1.00 20.00 Atom # 13 = N5 @ 1.317 0.129 -1.604 1.00 20.00 Atom # 14 = N16 @ -1.015 0.134 -1.476 1.00 20.00 Atom # 15 = C15 @ -2.153 0.112 -0.787 1.00 20.00 Atom # 16 = N18 @ -3.373 0.142 -1.445 1.00 20.00 Atom # 17 = C14 @ -2.102 0.052 0.603 1.00 20.00 Atom # 18 = C21 @ 1.251 0.067 -2.995 1.00 20.00 Atom # 19 = C22 @ 0.254 -0.683 -3.610 1.00 20.00 Atom # 20 = C23 @ 0.183 -0.742 -4.983 1.00 20.00 Atom # 21 = C24 @ 1.120 -0.054 -5.761 1.00 20.00 Atom # 22 = C25 @ 2.124 0.694 -5.139 1.00 20.00 Atom # 23 = C26 @ 2.186 0.752 -3.766 1.00 20.00 Atom # 24 = C27 @ 1.052 -0.117 -7.190 1.00 20.00 Atom # 25 = N27 @ 0.997 -0.167 -8.323 1.00 20.00 Atom # 26 = C4' @ 4.663 -0.095 3.795 1.00 20.00 Atom # 27 = N4' @ 5.771 -0.109 4.045 1.00 20.00 Atom # 28 = BR @ -3.690 0.018 1.630 1.00 20.00 > (REMARK 65B ENDHET) Nr of atoms read : ( 28) Nr of extra examples : ( 0) Expected formula : ( C20 H15 BR N6 O) Observed formula : (C20 N6 O1 BR1) Element | H| Expected 15 | Observed 0 Element | C| Expected 20 | Observed 20 Element | N| Expected 6 | Observed 6 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 C1 - O17 = 1.356 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.00) For: C-O partial double Bond C1 - C2 = 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 C1 - C6 = 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 O17 - C13 = 1.356 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.00) For: C-O partial double Bond C2 - C2' = 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 C2 - C3 = 1.378 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 C3 - C4 = 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 C4 - C5 = 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 C4 - C4' = 1.432 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.44 (devn. 0.01) For: C-C single shortened; range 1.421-1.46 Bond C5 - C6 = 1.378 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 C6 - C6' = 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 C13 - N12 = 1.329 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.01) For: C-N partial double; range 1.322-1.352 Bond C13 - C14 = 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 N12 - C11 = 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 C11 - N5 = 1.385 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 C11 - N16 = 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 N5 - C21 = 1.394 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond N16 - C15 = 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 C15 - N18 = 1.386 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond C15 - C14 = 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 C14 - BR = 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 C21 - C22 = 1.391 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C21 - C26 = 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 C22 - C23 = 1.376 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 C23 - C24 = 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 C24 - C25 = 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 C24 - C27 = 1.432 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.44 (devn. 0.01) For: C-C single shortened; range 1.421-1.46 Bond C25 - C26 = 1.376 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 C27 - N27 = 1.135 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.16 (devn. 0.02) For: C-N triple Bond C4' - N4' = 1.136 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.16 (devn. 0.02) For: C-N triple Nr of bonds found : ( 30) 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 Oxygen O17 Nbrs: 2 ~Hs: 0 Carbon C2 Nbrs: 3 ~Hs: 0 Carbon C2' Nbrs: 1 ~Hs: 3 Carbon C3 Nbrs: 2 ~Hs: 1 Carbon C4 Nbrs: 3 ~Hs: 0 Carbon C5 Nbrs: 2 ~Hs: 1 Carbon C6 Nbrs: 3 ~Hs: 0 Carbon C6' Nbrs: 1 ~Hs: 3 Carbon C13 Nbrs: 3 ~Hs: 0 Nitrogen N12 Nbrs: 2 ~Hs: 1 Carbon C11 Nbrs: 3 ~Hs: 0 Nitrogen N5 Nbrs: 2 ~Hs: 1 Nitrogen N16 Nbrs: 2 ~Hs: 1 Carbon C15 Nbrs: 3 ~Hs: 0 Nitrogen N18 Nbrs: 1 ~Hs: 0 Carbon C14 Nbrs: 3 ~Hs: 0 Carbon C21 Nbrs: 3 ~Hs: 0 Carbon C22 Nbrs: 2 ~Hs: 1 Carbon C23 Nbrs: 2 ~Hs: 1 Carbon C24 Nbrs: 3 ~Hs: 0 Carbon C25 Nbrs: 2 ~Hs: 1 Carbon C26 Nbrs: 2 ~Hs: 1 Carbon C27 Nbrs: 2 ~Hs: 1 Nitrogen N27 Nbrs: 1 ~Hs: 0 Carbon C4' Nbrs: 2 ~Hs: 1 Nitrogen N4' Nbrs: 1 ~Hs: 0 Est. total nr of hydrogens : ( 17) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- O17 C1 C2 119.91 O17 C1 C6 119.94 C2 C1 C6 120.15 C1 O17 C13 106.82 C1 C2 C2' 119.94 C1 C2 C3 120.11 C2' C2 C3 119.96 C2 C3 C4 119.92 C3 C4 C5 119.77 C3 C4 C4' 120.12 C5 C4 C4' 120.11 C4 C5 C6 119.93 C1 C6 C5 120.12 C1 C6 C6' 119.94 C5 C6 C6' 119.94 O17 C13 N12 120.43 O17 C13 C14 120.44 N12 C13 C14 119.13 C13 N12 C11 120.85 N12 C11 N5 119.13 N12 C11 N16 121.74 N5 C11 N16 119.13 C11 N5 C21 119.99 C11 N16 C15 120.73 N16 C15 N18 120.43 N16 C15 C14 119.10 N18 C15 C14 120.46 C13 C14 C15 118.44 C13 C14 BR 120.75 C15 C14 BR 120.80 N5 C21 C22 119.94 N5 C21 C26 119.93 C22 C21 C26 120.12 C21 C22 C23 120.08 C22 C23 C24 119.95 C23 C24 C25 119.79 C23 C24 C27 120.10 C25 C24 C27 120.11 C24 C25 C26 119.93 C21 C26 C25 120.12 C24 C27 N27 179.94 C4 C4' N4' 179.95 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C2 C1 O17 C13 -90.47 C6 C1 O17 C13 90.04 O17 C1 C2 C2' 0.24 Flat ? O17 C1 C2 C3 179.97 Flat ? C6 C1 C2 C2' 179.73 Flat ? C6 C1 C2 C3 -0.54 Flat ? O17 C1 C6 C5 -179.96 Flat ? O17 C1 C6 C6' -0.29 Flat ? C2 C1 C6 C5 0.55 Flat ? C2 C1 C6 C6' -179.78 Flat ? C1 O17 C13 N12 -0.01 Flat ? C1 O17 C13 C14 179.71 Flat ? C1 C2 C3 C4 0.25 Flat ? C2' C2 C3 C4 179.98 Flat ? C2 C3 C4 C5 0.02 Flat ? C2 C3 C4 C4' -180.00 Flat ? C3 C4 C5 C6 -0.01 Flat ? C4' C4 C5 C6 -179.99 Flat ? C3 C4 C4' N4' -108.51 C5 C4 C4' N4' 71.47 C4 C5 C6 C1 -0.28 Flat ? C4 C5 C6 C6' -179.94 Flat ? O17 C13 N12 C11 179.96 Flat ? C14 C13 N12 C11 0.24 Flat ? O17 C13 C14 C15 179.75 Flat ? O17 C13 C14 BR 0.28 Flat ? N12 C13 C14 C15 -0.53 Flat ? N12 C13 C14 BR 180.00 Flat ? C13 N12 C11 N5 -179.97 Flat ? C13 N12 C11 N16 0.05 Flat ? N12 C11 N5 C21 174.51 Flat ? N16 C11 N5 C21 -5.51 Flat ? N12 C11 N16 C15 -0.03 Flat ? N5 C11 N16 C15 179.99 Flat ? C11 N5 C21 C22 -34.05 C11 N5 C21 C26 146.18 C11 N16 C15 N18 -179.97 Flat ? C11 N16 C15 C14 -0.28 Flat ? N16 C15 C14 C13 0.55 Flat ? N16 C15 C14 BR -179.98 Flat ? N18 C15 C14 C13 -179.76 Flat ? N18 C15 C14 BR -0.29 Flat ? N5 C21 C22 C23 179.75 Flat ? C26 C21 C22 C23 -0.48 Flat ? N5 C21 C26 C25 -179.97 Flat ? C22 C21 C26 C25 0.26 Flat ? C21 C22 C23 C24 0.42 Flat ? C22 C23 C24 C25 -0.15 Flat ? C22 C23 C24 C27 179.78 Flat ? C23 C24 C25 C26 -0.07 Flat ? C27 C24 C25 C26 -180.00 Flat ? C23 C24 C27 N27 33.98 C25 C24 C27 N27 -146.09 C24 C25 C26 C21 0.01 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C1 O17 C2 C6 0.30 C2 C1 C2' C3 -0.15 C4 C3 C5 C4' -0.01 C6 C1 C5 C6' -0.20 C13 O17 N12 C14 -0.16 C11 N12 N5 N16 0.01 C15 N16 N18 C14 -0.18 C14 C13 C15 BR 0.33 C21 N5 C22 C26 0.13 C24 C23 C25 C27 -0.04 Number of possible flat planes : ( 56) Looking for more planes ... Number of possible flat planes : ( 66) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -7.370E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.328E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.402E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.101E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.466E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.043E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.539E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.038E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.549E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.291E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.352E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.141E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.074E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.595E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.486E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.562E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.053E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.683E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.128E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.417E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.417E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.485E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.994E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.201E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.066E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.655E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.236E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.710E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.683E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.300E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.968E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.561E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.962E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.770E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.360E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.410E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.618E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.656E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.232E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.661E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.141E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.508E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.839E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.083E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.140E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.156E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.057E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.930E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.337E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.537E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.925E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.536E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.562E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.284E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.915E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.498E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.777E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.018E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.140E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.079E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.916E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.010E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.237E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.241E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.037E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.821E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.998E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.010E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.362E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.032E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.838E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.684E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.508E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.303E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.823E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.566E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.414E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.656E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.349E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.333E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.800E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.251E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.820E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.035E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.639E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.568E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.141E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.211E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.349E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.987E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.823E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.241E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.987E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.532E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.167E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.748E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.570E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.563E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.892E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.293E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.836E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.105E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.878E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.718E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.457E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.911E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.718E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.307E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.223E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.523E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.457E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.664E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.054E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.246E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.326E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.291E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.643E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.243E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.223E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.055E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.531E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.851E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.506E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.069E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.507E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.508E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.508E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.664E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.343E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.612E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.787E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.748E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.015E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.334E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.120E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.602E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.939E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.120E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.015E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.015E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.235E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.420E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.120E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.781E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.215E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.024E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.420E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.655E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.349E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.306E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.297E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.861E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.049E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.120E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.486E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.851E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.736E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.176E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.402E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.710E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.035E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.265E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.417E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.962E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.010E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.116E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.349E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.820E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.040E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.549E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.173E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.247E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.829E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.531E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.037E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.787E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.265E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.833E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.192E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.508E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.602E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.596E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.215E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.942E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.023E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.120E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.410E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.618E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.974E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.605E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.365E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.137E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.140E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.589E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.838E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.377E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.778E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.911E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.326E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.293E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.246E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.417E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.506E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.015E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.334E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.120E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.781E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.420E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.015E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.939E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.120E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.364E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.861E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.939E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.792E-07) Removing non-unique planes ... Plane nr : ( 25) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.030) Atom Dist (A) C13 -0.005 N12 0.010 C11 0.024 N5 0.039 O17 -0.021 C14 -0.011 N16 0.025 C21 -0.061 Plane nr : ( 52) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -6.829E-08) RMSD to least-squares plane (A): ( 0.027) Atom Dist (A) C11 -0.019 N12 0.004 N5 -0.042 N16 -0.021 C13 0.027 C21 0.049 C15 0.001 N18 0.000 Plane nr : ( 59) Nr of atoms : ( 11) WARNING - Reset negative RMSD in LSQGJK : ( -3.731E-09) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C5 0.001 C4 0.000 C6 0.002 C3 0.001 C4' -0.001 C1 -0.003 C6' 0.002 C2 0.002 N4' -0.001 O17 -0.003 C2' 0.002 Plane nr : ( 61) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -5.212E-07) RMSD to least-squares plane (A): ( 0.027) Atom Dist (A) N5 -0.039 C11 -0.017 C21 0.049 N12 0.009 N16 -0.023 C15 -0.002 N18 -0.008 C14 0.031 Plane nr : ( 62) Nr of atoms : ( 11) WARNING - Reset negative RMSD in LSQGJK : ( -1.506E-08) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) N16 0.000 C11 0.000 C15 0.002 N12 0.000 N5 -0.002 N18 0.002 C14 -0.004 C13 0.001 BR -0.002 O17 0.002 C1 0.001 Plane nr : ( 66) Nr of atoms : ( 9) WARNING - Reset negative RMSD in LSQGJK : ( -3.792E-07) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C26 -0.001 C21 0.001 C25 -0.001 N5 0.002 C22 -0.003 C24 0.001 C23 0.001 C27 0.000 N27 0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (65B) Identifier : ( 1017) Segment ID : ( ) Nr of atoms : ( 28) List of elements (from file) : ( C20 H15 BR N6 O) Deduced formula : (C20 N6 O1 BR1) Guestimated total nr of Hs : ( 17) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 30) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 30) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 42) Nr of dihedrals found : ( 54) Nr of atoms with impropers : ( 10) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 6)