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 5SC 3-((3-BROMO-5-O-TOLYLPYRAZOLO(1,5-A)PYRIMIDIN-7- YLAMINO) METHYL)PYRIDINE 1-OXIDE) > (REMARK 5SC Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK 5SC Extracted from PDB file pdb2r3q.ent) > (REMARK 5SC Formula C19 H16 BR N5 O) Formula : (5SC C19 H16 BR N5 O) > (REMARK 5SC Nr of non-hydrogen atoms 26) > (REMARK 5SC Eigen-values covariance X/Y/Z 267.2 134.1 14.5) > (REMARK 5SC Residue type 5SC) > (REMARK 5SC Residue name 985) > (REMARK 5SC Original residue name (for O) $A501) > (REMARK 5SC RESOLUTION. 1.35 ANGSTROMS.) > (REMARK 5SC occurs in 0 other PDB entries) > (REMARK 5SC) Using residue : (5SC) Identifier : ( 985) Segment ID : ( ) Using formula : ( C19 H16 BR N5 O) Element ? | C| Carbon | 6 19 Element ? | H| Hydrogen | 1 16 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 5 Element ? | O| Oxygen | 8 1 Atom # 1 = C01 @ 2.228 2.289 0.032 1.00 20.00 Atom # 2 = C02 @ 1.612 1.046 -0.051 1.00 20.00 Atom # 3 = N03 @ 0.261 1.276 -0.116 1.00 20.00 Atom # 4 = N04 @ 0.063 2.661 -0.072 1.00 20.00 Atom # 5 = C05 @ 1.231 3.254 0.022 1.00 20.00 Atom # 6 = N06 @ 2.095 -0.202 -0.075 1.00 20.00 Atom # 7 = C07 @ 1.283 -1.244 -0.161 1.00 20.00 Atom # 8 = C08 @ -0.108 -1.051 -0.230 1.00 20.00 Atom # 9 = C09 @ -0.609 0.219 -0.206 1.00 20.00 Atom # 10 = N10 @ -1.969 0.436 -0.271 1.00 20.00 Atom # 11 = C11 @ 1.842 -2.616 -0.185 1.00 20.00 Atom # 12 = C12 @ -2.889 -0.700 -0.368 1.00 20.00 Atom # 13 = C13 @ -4.307 -0.195 -0.425 1.00 20.00 Atom # 14 = C14 @ -5.029 -0.003 0.738 1.00 20.00 Atom # 15 = N15 @ -6.270 0.444 0.696 1.00 20.00 Atom # 16 = C16 @ -6.868 0.723 -0.447 1.00 20.00 Atom # 17 = C17 @ -6.208 0.555 -1.650 1.00 20.00 Atom # 18 = C18 @ -4.903 0.088 -1.645 1.00 20.00 Atom # 19 = C19 @ 1.579 -3.498 0.862 1.00 20.00 Atom # 20 = C20 @ 2.101 -4.775 0.834 1.00 20.00 Atom # 21 = C21 @ 2.884 -5.181 -0.232 1.00 20.00 Atom # 22 = C22 @ 3.148 -4.311 -1.274 1.00 20.00 Atom # 23 = C23 @ 2.627 -3.033 -1.260 1.00 20.00 Atom # 24 = BR24 @ 4.089 2.607 0.147 1.00 20.00 Atom # 25 = C25 @ 0.726 -3.056 2.024 1.00 20.00 Atom # 26 = O26 @ -6.978 0.627 1.908 1.00 20.00 > (REMARK 5SC ENDHET) Nr of atoms read : ( 26) Nr of extra examples : ( 0) Expected formula : ( C19 H16 BR N5 O) Observed formula : (C19 N5 O1 BR1) Element | H| Expected 16 | Observed 0 Element | C| Expected 19 | Observed 19 Element | N| Expected 5 | Observed 5 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 C01 - C02 = 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 C01 - C05 = 1.388 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 C01 - BR24 = 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 C02 - N03 = 1.372 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond C02 - N06 = 1.338 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.00) For: C-N partial double; range 1.322-1.352 Bond N03 - N04 = 1.400 A (cutoff : 1.710) Nr of entries in library : ( 0) Bond N03 - C09 = 1.372 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond N04 - C05 = 1.313 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond N06 - C07 = 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 C07 - C08 = 1.406 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 C07 - C11 = 1.482 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 C08 - C09 = 1.365 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 C09 - N10 = 1.379 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 N10 - C12 = 1.465 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.48 (devn. 0.01) For: C-N single; range 1.472-1.479 Bond C11 - C19 = 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 C11 - C23 = 1.395 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 C12 - C13 = 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 C13 - 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 C13 - C18 = 1.387 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C14 - N15 = 1.320 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 N15 - C16 = 1.320 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 N15 - O26 = 1.416 A (cutoff : 1.710) Nr of entries in library : ( 2) Closest to 1.46 (devn. 0.04) For: O-N single Bond C16 - C17 = 1.382 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C17 - C18 = 1.386 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 C19 - C20 = 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 C19 - C25 = 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 C20 - C21 = 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 C21 - C22 = 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 C22 - C23 = 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 : ( 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 C01 Nbrs: 3 ~Hs: 0 Carbon C02 Nbrs: 3 ~Hs: 0 Nitrogen N03 Nbrs: 3 ~Hs: 0 Nitrogen N04 Nbrs: 2 ~Hs: 1 Carbon C05 Nbrs: 2 ~Hs: 1 Nitrogen N06 Nbrs: 2 ~Hs: 1 Carbon C07 Nbrs: 3 ~Hs: 0 Carbon C08 Nbrs: 2 ~Hs: 1 Carbon C09 Nbrs: 3 ~Hs: 0 Nitrogen N10 Nbrs: 2 ~Hs: 1 Carbon C11 Nbrs: 3 ~Hs: 0 Carbon C12 Nbrs: 2 ~Hs: 2 Carbon C13 Nbrs: 3 ~Hs: 0 Carbon C14 Nbrs: 2 ~Hs: 1 Nitrogen N15 Nbrs: 3 ~Hs: 0 Carbon C16 Nbrs: 2 ~Hs: 1 Carbon C17 Nbrs: 2 ~Hs: 1 Carbon C18 Nbrs: 2 ~Hs: 1 Carbon C19 Nbrs: 3 ~Hs: 0 Carbon C20 Nbrs: 2 ~Hs: 1 Carbon C21 Nbrs: 2 ~Hs: 1 Carbon C22 Nbrs: 2 ~Hs: 1 Carbon C23 Nbrs: 2 ~Hs: 1 Carbon C25 Nbrs: 1 ~Hs: 3 Oxygen O26 Nbrs: 1 ~Hs: 1 Est. total nr of hydrogens : ( 19) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C02 C01 C05 107.64 C02 C01 BR24 126.16 C05 C01 BR24 126.19 C01 C02 N03 106.82 C01 C02 N06 132.46 N03 C02 N06 120.72 C02 N03 N04 107.68 C02 N03 C09 119.89 N04 N03 C09 132.43 N03 N04 C05 108.86 C01 C05 N04 109.00 C02 N06 C07 120.91 N06 C07 C08 120.13 N06 C07 C11 119.90 C08 C07 C11 119.97 C07 C08 C09 119.33 N03 C09 C08 119.02 N03 C09 N10 120.49 C08 C09 N10 120.50 C09 N10 C12 120.03 C07 C11 C19 120.17 C07 C11 C23 120.11 C19 C11 C23 119.73 N10 C12 C13 109.49 C12 C13 C14 120.43 C12 C13 C18 120.41 C14 C13 C18 119.16 C13 C14 N15 120.76 C14 N15 C16 121.68 C14 N15 O26 119.14 C16 N15 O26 119.18 N15 C16 C17 120.77 C16 C17 C18 119.16 C13 C18 C17 118.46 C11 C19 C20 119.93 C11 C19 C25 120.01 C20 C19 C25 120.06 C19 C20 C21 120.09 C20 C21 C22 120.26 C21 C22 C23 120.19 C11 C23 C22 119.81 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C05 C01 C02 N03 0.28 Flat ? C05 C01 C02 N06 -179.78 Flat ? BR24 C01 C02 N03 179.99 Flat ? BR24 C01 C02 N06 -0.08 Flat ? C02 C01 C05 N04 -0.47 Flat ? BR24 C01 C05 N04 179.82 Flat ? C01 C02 N03 N04 0.00 Flat ? C01 C02 N03 C09 179.98 Flat ? N06 C02 N03 N04 -179.95 Flat ? N06 C02 N03 C09 0.03 Flat ? C01 C02 N06 C07 -179.97 Flat ? N03 C02 N06 C07 -0.04 Flat ? C02 N03 N04 C05 -0.30 Flat ? C09 N03 N04 C05 179.73 Flat ? C02 N03 C09 C08 -0.04 Flat ? C02 N03 C09 N10 179.95 Flat ? N04 N03 C09 C08 179.94 Flat ? N04 N03 C09 N10 -0.07 Flat ? N03 N04 C05 C01 0.47 Flat ? C02 N06 C07 C08 0.06 Flat ? C02 N06 C07 C11 -179.96 Flat ? N06 C07 C08 C09 -0.06 Flat ? C11 C07 C08 C09 179.96 Flat ? N06 C07 C11 C19 114.81 N06 C07 C11 C23 -65.60 C08 C07 C11 C19 -65.22 C08 C07 C11 C23 114.38 C07 C08 C09 N03 0.05 Flat ? C07 C08 C09 N10 -179.94 Flat ? N03 C09 N10 C12 179.95 Flat ? C08 C09 N10 C12 -0.06 Flat ? C09 N10 C12 C13 -179.97 Flat ? C07 C11 C19 C20 179.94 Flat ? C07 C11 C19 C25 -0.12 Flat ? C23 C11 C19 C20 0.34 Flat ? C23 C11 C19 C25 -179.72 Flat ? C07 C11 C23 C22 179.80 Flat ? C19 C11 C23 C22 -0.60 Flat ? N10 C12 C13 C14 -89.69 N10 C12 C13 C18 90.07 C12 C13 C14 N15 179.74 Flat ? C18 C13 C14 N15 -0.02 Flat ? C12 C13 C18 C17 -179.78 Flat ? C14 C13 C18 C17 -0.02 Flat ? C13 C14 N15 C16 0.04 Flat ? C13 C14 N15 O26 179.95 Flat ? C14 N15 C16 C17 -0.01 Flat ? O26 N15 C16 C17 -179.93 Flat ? N15 C16 C17 C18 -0.02 Flat ? C16 C17 C18 C13 0.04 Flat ? C11 C19 C20 C21 -0.04 Flat ? C25 C19 C20 C21 -179.99 Flat ? C19 C20 C21 C22 0.01 Flat ? C20 C21 C22 C23 -0.28 Flat ? C21 C22 C23 C11 0.57 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C01 C02 C05 BR24 -0.16 C02 C01 N03 N06 -0.03 N03 C02 N04 C09 -0.01 C07 N06 C08 C11 -0.01 C09 N03 C08 N10 -0.01 C11 C07 C19 C23 -0.23 C13 C12 C14 C18 -0.14 N15 C14 C16 O26 -0.05 C19 C11 C20 C25 -0.03 Number of possible flat planes : ( 58) Looking for more planes ... Number of possible flat planes : ( 72) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -1.218E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.961E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.740E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.798E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.021E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.615E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.981E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.373E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.638E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.436E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.860E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.615E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.775E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.311E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.373E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.405E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.513E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.003E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.473E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.775E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.156E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.965E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.041E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.476E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.050E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.353E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.436E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.706E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.761E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.860E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.218E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.961E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.428E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.756E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.468E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.704E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.307E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.085E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.128E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.697E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.331E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.782E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.748E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.248E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.302E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.361E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.296E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.151E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.077E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.003E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.569E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.919E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.361E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.856E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.356E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.473E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.050E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.085E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.041E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.464E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.049E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.354E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.732E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.981E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.040E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.501E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.784E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.196E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.655E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.493E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.930E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.559E-10) WARNING - Reset negative RMSD in LSQGJK : ( -7.302E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.214E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.848E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.250E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.558E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.103E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.342E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.490E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.054E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.003E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.970E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.408E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.064E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.972E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.133E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.152E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.848E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.437E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.528E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.071E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.493E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.342E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.296E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.332E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.363E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.771E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.770E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.775E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.332E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.748E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.693E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.981E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.936E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.282E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.688E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.028E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.174E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.005E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.933E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.748E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.880E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.282E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.715E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.301E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.736E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.688E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.037E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.170E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.569E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.234E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.990E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.179E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.935E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.372E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.451E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.780E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.293E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.152E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.266E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.606E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.494E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.337E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.462E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.983E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.872E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.522E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.273E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.763E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.403E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.760E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.653E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.786E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.219E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.760E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.631E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.398E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.459E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.203E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.174E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.560E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.243E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.391E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.207E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.731E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.780E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.264E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.102E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.864E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.132E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.264E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.449E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.391E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.642E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.334E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.042E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.257E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.601E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.102E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.653E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.100E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.548E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.333E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.510E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.734E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.596E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.306E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.810E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.781E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.839E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.786E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.799E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.966E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.041E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.405E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.148E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.220E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.003E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.032E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.423E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.373E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.375E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.476E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.211E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.493E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.480E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.058E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.064E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.883E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.793E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.007E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.706E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.314E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.282E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.856E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.451E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.023E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.379E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.059E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.219E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.180E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.264E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.445E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.190E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.732E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.257E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.760E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.786E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.085E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.049E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.354E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.022E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.768E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.961E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.740E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.041E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.405E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.148E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.148E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.003E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.442E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.482E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.384E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.417E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.085E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.493E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.473E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.569E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.282E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.039E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.028E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.936E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.933E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.923E-12) WARNING - Reset negative RMSD in LSQGJK : ( -2.748E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.500E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.614E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.155E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.152E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.041E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.522E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.902E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.273E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.763E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.897E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.671E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.795E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.240E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.042E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.601E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.264E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.102E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.445E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.333E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.653E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.734E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.016E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.953E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.190E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.102E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.295E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.905E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.375E-07) Removing non-unique planes ... Plane nr : ( 64) Nr of atoms : ( 14) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C12 0.000 N10 0.000 C13 0.000 C09 0.000 N03 -0.001 C08 0.000 C02 0.000 N04 -0.002 C07 0.000 C01 -0.001 N06 0.000 C05 0.004 C11 0.001 BR24 -0.001 Plane nr : ( 68) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C18 0.001 C13 0.002 C17 0.000 C12 -0.002 C14 0.001 C16 -0.001 N15 -0.001 O26 0.000 Plane nr : ( 72) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -4.786E-08) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C23 -0.004 C11 0.002 C22 0.002 C07 0.001 C19 0.000 C21 0.000 C20 0.000 C25 -0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (5SC) Identifier : ( 985) Segment ID : ( ) Nr of atoms : ( 26) List of elements (from file) : ( C19 H16 BR N5 O) Deduced formula : (C19 N5 O1 BR1) Guestimated total nr of Hs : ( 19) 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 : ( 1) ... bonds near ideal value : ( 28) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 41) Nr of dihedrals found : ( 55) Nr of atoms with impropers : ( 9) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 3)