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 185 (6-(4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY)-2-((4- (AMINOMETHYL)PHENYL)AMINO)-5-BROMOPYRIMIDIN-4-YL) METHANOL) > (REMARK 185 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK 185 Extracted from PDB file pdb1suq.ent) > (REMARK 185 Formula C21 H16 BR N5 O2) Formula : (185 C21 H16 BR N5 O2) > (REMARK 185 Nr of non-hydrogen atoms 29) > (REMARK 185 Eigen-values covariance X/Y/Z 281.9 158.1 20.8) > (REMARK 185 Residue type 185) > (REMARK 185 Residue name 262) > (REMARK 185 Original residue name (for O) $600) > (REMARK 185 RESOLUTION. 3.00 ANGSTROMS.) > (REMARK 185 occurs in 0 other PDB entries) > (REMARK 185) Using residue : (185) Identifier : ( 262) Segment ID : ( ) Using formula : ( C21 H16 BR N5 O2) Element ? | C| Carbon | 6 21 Element ? | H| Hydrogen | 1 16 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 5 Element ? | O| Oxygen | 8 2 Atom # 1 = C1 @ 2.963 0.538 -0.018 1.00 20.00 Atom # 2 = O17 @ 2.591 -0.768 -0.015 1.00 20.00 Atom # 3 = C2 @ 3.243 1.176 -1.221 1.00 20.00 Atom # 4 = C2' @ 3.126 0.420 -2.519 1.00 20.00 Atom # 5 = C3 @ 3.620 2.501 -1.228 1.00 20.00 Atom # 6 = C4 @ 3.727 3.202 -0.024 1.00 20.00 Atom # 7 = C5 @ 3.451 2.555 1.183 1.00 20.00 Atom # 8 = C6 @ 3.074 1.230 1.182 1.00 20.00 Atom # 9 = C6' @ 2.775 0.531 2.483 1.00 20.00 Atom # 10 = C13 @ 1.236 -0.789 -0.031 1.00 20.00 Atom # 11 = N12 @ 0.547 0.337 -0.170 1.00 20.00 Atom # 12 = C11 @ -0.777 0.320 -0.186 1.00 20.00 Atom # 13 = N5 @ -1.466 1.514 -0.334 1.00 20.00 Atom # 14 = N16 @ -1.460 -0.808 -0.064 1.00 20.00 Atom # 15 = C15 @ -0.836 -1.968 0.079 1.00 20.00 Atom # 16 = C18 @ -1.625 -3.245 0.216 1.00 20.00 Atom # 17 = C14 @ 0.546 -1.995 0.095 1.00 20.00 Atom # 18 = C21 @ -2.853 1.540 -0.197 1.00 20.00 Atom # 19 = C22 @ -3.464 2.589 0.483 1.00 20.00 Atom # 20 = C23 @ -4.833 2.618 0.621 1.00 20.00 Atom # 21 = C24 @ -5.610 1.591 0.076 1.00 20.00 Atom # 22 = C25 @ -4.993 0.538 -0.606 1.00 20.00 Atom # 23 = C26 @ -3.624 0.519 -0.745 1.00 20.00 Atom # 24 = C27 @ -7.035 1.617 0.218 1.00 20.00 Atom # 25 = N27 @ -8.165 1.638 0.330 1.00 20.00 Atom # 26 = C4' @ 4.119 4.579 -0.027 1.00 20.00 Atom # 27 = N4' @ 4.431 5.671 -0.030 1.00 20.00 Atom # 28 = O18 @ -1.856 -3.804 -1.079 1.00 20.00 Atom # 29 = BR @ 1.480 -3.627 0.296 1.00 20.00 > (REMARK 185 ENDHET) Nr of atoms read : ( 29) Nr of extra examples : ( 0) Expected formula : ( C21 H16 BR N5 O2) Observed formula : (C21 N5 O2 BR1) Element | H| Expected 16 | Observed 0 Element | C| Expected 21 | Observed 21 Element | N| Expected 5 | Observed 5 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 C1 - O17 = 1.358 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 = 1.390 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 O17 - C13 = 1.355 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 = 1.397 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 - 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 = 1.327 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 C13 - C14 = 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 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 = 1.386 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic 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 = 1.325 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 C15 - 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 C15 - C14 = 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 C18 - O18 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single 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 = 1.398 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 - 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 = 1.136 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 : ( 31) 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 Carbon C18 Nbrs: 2 ~Hs: 2 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 Oxygen O18 Nbrs: 1 ~Hs: 1 Est. total nr of hydrogens : ( 20) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- O17 C1 C2 119.90 O17 C1 C6 119.93 C2 C1 C6 120.17 C1 O17 C13 106.78 C1 C2 C2' 119.97 C1 C2 C3 120.06 C2' C2 C3 119.97 C2 C3 C4 119.94 C3 C4 C5 119.80 C3 C4 C4' 120.11 C5 C4 C4' 120.09 C4 C5 C6 119.93 C1 C6 C5 120.10 C1 C6 C6' 119.91 C5 C6 C6' 119.99 O17 C13 N12 120.47 O17 C13 C14 120.45 N12 C13 C14 119.08 C13 N12 C11 120.62 N12 C11 N5 119.15 N12 C11 N16 121.70 N5 C11 N16 119.15 C11 N5 C21 120.00 C11 N16 C15 120.85 N16 C15 C18 120.33 N16 C15 C14 119.29 C18 C15 C14 120.38 C15 C18 O18 109.49 C13 C14 C15 118.46 C13 C14 BR 120.75 C15 C14 BR 120.79 N5 C21 C22 119.93 N5 C21 C26 119.92 C22 C21 C26 120.15 C21 C22 C23 120.11 C22 C23 C24 119.88 C23 C24 C25 119.87 C23 C24 C27 120.06 C25 C24 C27 120.07 C24 C25 C26 119.91 C21 C26 C25 120.08 C24 C27 N27 179.96 C4 C4' N4' 179.93 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C2 C1 O17 C13 -93.75 C6 C1 O17 C13 86.80 O17 C1 C2 C2' 0.34 Flat ? O17 C1 C2 C3 179.97 Flat ? C6 C1 C2 C2' 179.78 Flat ? C6 C1 C2 C3 -0.59 Flat ? O17 C1 C6 C5 -179.99 Flat ? O17 C1 C6 C6' -0.29 Flat ? C2 C1 C6 C5 0.56 Flat ? C2 C1 C6 C6' -179.73 Flat ? C1 O17 C13 N12 6.24 Flat ? C1 O17 C13 C14 -173.92 Flat ? C1 C2 C3 C4 0.30 Flat ? C2' C2 C3 C4 179.93 Flat ? C2 C3 C4 C5 0.01 Flat ? C2 C3 C4 C4' 179.98 Flat ? C3 C4 C5 C6 -0.04 Flat ? C4' C4 C5 C6 180.00 Flat ? C3 C4 C4' N4' -56.13 C5 C4 C4' N4' 123.83 C4 C5 C6 C1 -0.25 Flat ? C4 C5 C6 C6' -179.96 Flat ? O17 C13 N12 C11 -180.00 Flat ? C14 C13 N12 C11 0.16 Flat ? O17 C13 C14 C15 179.73 Flat ? O17 C13 C14 BR 0.18 Flat ? N12 C13 C14 C15 -0.43 Flat ? N12 C13 C14 BR -179.98 Flat ? C13 N12 C11 N5 -179.95 Flat ? C13 N12 C11 N16 0.07 Flat ? N12 C11 N5 C21 -172.49 Flat ? N16 C11 N5 C21 7.50 Flat ? N12 C11 N16 C15 -0.02 Flat ? N5 C11 N16 C15 179.99 Flat ? C11 N5 C21 C22 138.93 C11 N5 C21 C26 -41.31 C11 N16 C15 C18 -179.96 Flat ? C11 N16 C15 C14 -0.26 Flat ? N16 C15 C18 O18 90.00 C14 C15 C18 O18 -89.70 N16 C15 C14 C13 0.48 Flat ? N16 C15 C14 BR -179.98 Flat ? C18 C15 C14 C13 -179.82 Flat ? C18 C15 C14 BR -0.27 Flat ? N5 C21 C22 C23 -179.97 Flat ? C26 C21 C22 C23 0.27 Flat ? N5 C21 C26 C25 179.68 Flat ? C22 C21 C26 C25 -0.55 Flat ? C21 C22 C23 C24 -0.02 Flat ? C22 C23 C24 C25 0.06 Flat ? C22 C23 C24 C27 179.97 Flat ? C23 C24 C25 C26 -0.34 Flat ? C27 C24 C25 C26 179.75 Flat ? C23 C24 C27 N27 88.22 C25 C24 C27 N27 -91.87 C24 C25 C26 C21 0.59 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C1 O17 C2 C6 0.32 C2 C1 C2' C3 -0.21 C4 C3 C5 C4' -0.02 C6 C1 C5 C6' -0.17 C13 O17 N12 C14 -0.10 C11 N12 N5 N16 0.01 C15 N16 C18 C14 -0.17 C14 C13 C15 BR 0.28 C21 N5 C22 C26 -0.14 C24 C23 C25 C27 -0.05 Number of possible flat planes : ( 56) Looking for more planes ... Number of possible flat planes : ( 66) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -2.605E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.150E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.094E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.631E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.077E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.410E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.713E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.022E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.960E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.713E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.720E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.960E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.027E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.534E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.874E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.622E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.441E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.779E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.799E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.936E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.631E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.022E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.551E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.742E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.562E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.720E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.562E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.713E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.284E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.421E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.284E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.677E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.065E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.077E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.878E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.230E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.036E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.229E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.357E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.706E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.346E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.442E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.835E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.036E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.357E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.011E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.881E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.411E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.195E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.594E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.221E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.875E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.621E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.643E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.258E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.994E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.819E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.169E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.713E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.755E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.714E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.672E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.050E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.077E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.719E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.809E-10) WARNING - Reset negative RMSD in LSQGJK : ( -7.986E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.285E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.677E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.507E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.475E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.699E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.811E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.475E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.696E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.570E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.522E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.527E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.735E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.604E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.457E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.483E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.090E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.735E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.055E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.130E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.342E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.241E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.735E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.779E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.672E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.807E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.241E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.981E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.052E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.229E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.619E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.240E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.205E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.636E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.758E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.298E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.977E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.266E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.245E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.742E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.390E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.760E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.467E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.339E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.579E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.760E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.966E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.908E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.096E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.604E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.559E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.739E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.382E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.541E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.483E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.728E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.163E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.016E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.711E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.307E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.760E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.068E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.407E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.760E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.699E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.425E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.785E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.912E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.115E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.540E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.699E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.453E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.115E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.757E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.756E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.916E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.114E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.839E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.311E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.109E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.596E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.115E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.791E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.453E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.208E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.192E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.210E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.134E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.262E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.210E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.959E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.939E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.757E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.684E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.112E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.201E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.551E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.631E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.150E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.960E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.229E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.626E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.951E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.713E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.834E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.713E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.676E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.272E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.771E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.740E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.630E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.284E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.507E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.811E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.476E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.905E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.702E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.205E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.193E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.888E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.337E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.988E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.163E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.739E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.656E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.483E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.336E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.730E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.716E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.379E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.711E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.988E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.483E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.388E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.640E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.453E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.115E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.134E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.210E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.115E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.284E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.421E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.230E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.395E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.036E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.077E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.027E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.527E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.195E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.594E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.719E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.714E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.672E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.480E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.848E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.878E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.205E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.636E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.697E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.758E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.100E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.546E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.785E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.912E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.118E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.741E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.145E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.425E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.115E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.669E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.208E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.287E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.208E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.453E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.757E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.751E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.916E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.112E-08) Removing non-unique planes ... Plane nr : ( 21) Nr of atoms : ( 9) WARNING - Reset negative RMSD in LSQGJK : ( -4.428E-08) RMSD to least-squares plane (A): ( 0.036) Atom Dist (A) O17 -0.043 C13 -0.029 C14 -0.012 C15 0.008 C1 0.080 N12 -0.034 BR -0.003 N16 0.001 C18 0.032 Plane nr : ( 30) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -4.972E-08) RMSD to least-squares plane (A): ( 0.035) Atom Dist (A) N5 0.054 C11 0.022 N16 0.029 C15 0.000 C21 -0.064 N12 -0.016 C18 0.010 C14 -0.035 Plane nr : ( 59) Nr of atoms : ( 11) WARNING - Reset negative RMSD in LSQGJK : ( -1.713E-08) 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 -0.004 C6' 0.002 C2 0.002 N4' -0.001 O17 -0.003 C2' 0.001 Plane nr : ( 60) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.033) Atom Dist (A) N12 -0.028 C13 -0.020 C11 -0.002 O17 -0.047 C14 0.013 N5 -0.013 N16 0.035 C1 0.062 Plane nr : ( 62) Nr of atoms : ( 10) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) N16 0.000 C11 0.000 C15 -0.002 N12 -0.001 N5 0.002 C18 -0.002 C14 0.003 C13 -0.001 BR 0.002 O17 -0.002 Plane nr : ( 66) Nr of atoms : ( 9) WARNING - Reset negative RMSD in LSQGJK : ( -4.112E-08) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C26 -0.004 C21 0.001 C25 0.002 N5 0.002 C22 -0.001 C24 0.000 C23 -0.001 C27 0.000 N27 0.000 ------------------- ----- SUMMARY ----- ------------------- Residue type : (185) Identifier : ( 262) Segment ID : ( ) Nr of atoms : ( 29) List of elements (from file) : ( C21 H16 BR N5 O2) Deduced formula : (C21 N5 O2 BR1) 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 : ( 31) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 31) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 43) Nr of dihedrals found : ( 56) Nr of atoms with impropers : ( 10) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 6)