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 BDE Np-((1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL) METHYLENE) NICOTINOHYDRAZIDE) > (REMARK BDE Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK BDE Extracted from PDB file pdb2glp.ent) > (REMARK BDE Formula C13 H9 BR2 N3 O3) Formula : (BDE C13 H9 BR2 N3 O3) > (REMARK BDE Nr of non-hydrogen atoms 21) > (REMARK BDE Eigen-values covariance X/Y/Z 319.7 34.0 3.7) > (REMARK BDE Residue type BDE) > (REMARK BDE Residue name 1915) > (REMARK BDE Original residue name (for O) $A3001) > (REMARK BDE RESOLUTION. 2.42 ANGSTROMS.) > (REMARK BDE occurs in 0 other PDB entries) > (REMARK BDE) Using residue : (BDE) Identifier : ( 1915) Segment ID : ( ) Using formula : ( C13 H9 BR2 N3 O3) Element ? | C| Carbon | 6 13 Element ? | H| Hydrogen | 1 9 Element ? |BR| Bromine | 35 2 Element ? | N| Nitrogen | 7 3 Element ? | O| Oxygen | 8 3 Atom # 1 = CAE @ -6.650 -0.815 0.006 1.00 20.00 Atom # 2 = CAF @ -7.957 -0.361 0.005 1.00 20.00 Atom # 3 = CAA @ -8.201 1.001 0.002 1.00 20.00 Atom # 4 = NAB @ -7.209 1.871 0.000 1.00 20.00 Atom # 5 = CAC @ -5.949 1.489 0.006 1.00 20.00 Atom # 6 = CAD @ -5.619 0.133 0.003 1.00 20.00 Atom # 7 = CAG @ -4.204 -0.296 0.004 1.00 20.00 Atom # 8 = OAU @ -3.928 -1.480 0.006 1.00 20.00 Atom # 9 = NAH @ -3.221 0.625 0.002 1.00 20.00 Atom # 10 = NAI @ -1.880 0.219 0.002 1.00 20.00 Atom # 11 = CAJ @ -0.932 1.107 0.000 1.00 20.00 Atom # 12 = CAK @ 0.477 0.679 0.000 1.00 20.00 Atom # 13 = CAL @ 1.499 1.633 -0.002 1.00 20.00 Atom # 14 = CAM @ 2.817 1.229 -0.002 1.00 20.00 Atom # 15 = BRAT @ 4.199 2.520 -0.005 1.00 20.00 Atom # 16 = CAN @ 3.134 -0.125 0.000 1.00 20.00 Atom # 17 = OAS @ 4.435 -0.516 -0.001 1.00 20.00 Atom # 18 = CAO @ 2.126 -1.079 -0.003 1.00 20.00 Atom # 19 = BRAR @ 2.566 -2.918 -0.001 1.00 20.00 Atom # 20 = CAP @ 0.799 -0.685 0.002 1.00 20.00 Atom # 21 = OAQ @ -0.189 -1.618 0.004 1.00 20.00 > (REMARK BDE ENDHET) Nr of atoms read : ( 21) Nr of extra examples : ( 0) Expected formula : ( C13 H9 BR2 N3 O3) Observed formula : (C13 N3 O3 BR2) Element | H| Expected 9 | Observed 0 Element | C| Expected 13 | Observed 13 Element | N| Expected 3 | Observed 3 Element | O| Expected 3 | Observed 3 Element |BR| Expected 2 | Observed 2 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond CAE - CAF = 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 CAE - CAD = 1.401 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 CAF - CAA = 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 CAA - NAB = 1.319 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 NAB - CAC = 1.317 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 CAC - CAD = 1.396 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond CAD - CAG = 1.479 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 CAG - OAU = 1.216 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.24 (devn. 0.02) For: C-O double; range 1.23-1.26 Bond CAG - NAH = 1.347 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 NAH - NAI = 1.401 A (cutoff : 1.710) Nr of entries in library : ( 0) Bond NAI - CAJ = 1.299 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 CAJ - CAK = 1.473 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.44 (devn. 0.03) For: C-C single shortened; range 1.421-1.46 Bond CAK - CAL = 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 CAK - CAP = 1.401 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 CAL - CAM = 1.379 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond CAM - BRAT = 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 CAM - CAN = 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 CAN - OAS = 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 CAN - CAO = 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 CAO - BRAR = 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 CAO - CAP = 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 CAP - OAQ = 1.359 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.00) For: C-O partial double Nr of bonds found : ( 22) 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 CAE Nbrs: 2 ~Hs: 1 Carbon CAF Nbrs: 2 ~Hs: 1 Carbon CAA Nbrs: 2 ~Hs: 1 Nitrogen NAB Nbrs: 2 ~Hs: 1 Carbon CAC Nbrs: 2 ~Hs: 1 Carbon CAD Nbrs: 3 ~Hs: 0 Carbon CAG Nbrs: 3 ~Hs: 0 Oxygen OAU Nbrs: 1 ~Hs: 0 Nitrogen NAH Nbrs: 2 ~Hs: 1 Nitrogen NAI Nbrs: 2 ~Hs: 1 Carbon CAJ Nbrs: 2 ~Hs: 1 Carbon CAK Nbrs: 3 ~Hs: 0 Carbon CAL Nbrs: 2 ~Hs: 1 Carbon CAM Nbrs: 3 ~Hs: 0 Carbon CAN Nbrs: 3 ~Hs: 0 Oxygen OAS Nbrs: 1 ~Hs: 1 Carbon CAO Nbrs: 3 ~Hs: 0 Carbon CAP Nbrs: 3 ~Hs: 0 Oxygen OAQ Nbrs: 1 ~Hs: 1 Est. total nr of hydrogens : ( 11) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- CAF CAE CAD 118.25 CAE CAF CAA 119.31 CAF CAA NAB 121.09 CAA NAB CAC 121.88 NAB CAC CAD 120.54 CAE CAD CAC 118.92 CAE CAD CAG 120.54 CAC CAD CAG 120.54 CAD CAG OAU 119.99 CAD CAG NAH 120.00 OAU CAG NAH 120.01 CAG NAH NAI 120.02 NAH NAI CAJ 120.03 NAI CAJ CAK 119.97 CAJ CAK CAL 120.07 CAJ CAK CAP 120.18 CAL CAK CAP 119.75 CAK CAL CAM 119.93 CAL CAM BRAT 119.91 CAL CAM CAN 120.22 BRAT CAM CAN 119.87 CAM CAN OAS 119.90 CAM CAN CAO 120.25 OAS CAN CAO 119.85 CAN CAO BRAR 119.97 CAN CAO CAP 120.04 BRAR CAO CAP 119.99 CAK CAP CAO 119.82 CAK CAP OAQ 120.08 CAO CAP OAQ 120.10 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- CAD CAE CAF CAA -0.04 Flat ? CAF CAE CAD CAC 0.32 Flat ? CAF CAE CAD CAG 180.00 Flat ? CAE CAF CAA NAB 0.00 Flat ? CAF CAA NAB CAC -0.27 Flat ? CAA NAB CAC CAD 0.56 Flat ? NAB CAC CAD CAE -0.58 Flat ? NAB CAC CAD CAG 179.74 Flat ? CAE CAD CAG OAU 0.08 Flat ? CAE CAD CAG NAH -179.96 Flat ? CAC CAD CAG OAU 179.75 Flat ? CAC CAD CAG NAH -0.29 Flat ? CAD CAG NAH NAI -179.96 Flat ? OAU CAG NAH NAI 0.01 Flat ? CAG NAH NAI CAJ 180.00 Flat ? NAH NAI CAJ CAK -180.00 Flat ? NAI CAJ CAK CAL -179.99 Flat ? NAI CAJ CAK CAP 0.01 Flat ? CAJ CAK CAL CAM -180.00 Flat ? CAP CAK CAL CAM 0.00 Flat ? CAJ CAK CAP CAO 179.76 Flat ? CAJ CAK CAP OAQ 0.00 Flat ? CAL CAK CAP CAO -0.24 Flat ? CAL CAK CAP OAQ 180.00 Flat ? CAK CAL CAM BRAT 179.99 Flat ? CAK CAL CAM CAN 0.00 Flat ? CAL CAM CAN OAS 179.95 Flat ? CAL CAM CAN CAO 0.24 Flat ? BRAT CAM CAN OAS -0.04 Flat ? BRAT CAM CAN CAO -179.75 Flat ? CAM CAN CAO BRAR 179.97 Flat ? CAM CAN CAO CAP -0.48 Flat ? OAS CAN CAO BRAR 0.26 Flat ? OAS CAN CAO CAP 179.81 Flat ? CAN CAO CAP CAK 0.48 Flat ? CAN CAO CAP OAQ -179.76 Flat ? BRAR CAO CAP CAK -179.98 Flat ? BRAR CAO CAP OAQ -0.21 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- CAD CAE CAC CAG -0.19 CAG CAD OAU NAH -0.02 CAK CAJ CAL CAP 0.00 CAM CAL BRAT CAN 0.01 CAN CAM OAS CAO 0.17 CAO CAN BRAR CAP -0.25 CAP CAK CAO OAQ 0.13 Number of possible flat planes : ( 45) Looking for more planes ... Number of possible flat planes : ( 54) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -1.464E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.755E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.504E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.155E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.464E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.153E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.380E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.230E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.364E-12) WARNING - Reset negative RMSD in LSQGJK : ( -5.389E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.243E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.577E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.364E-12) WARNING - Reset negative RMSD in LSQGJK : ( -1.394E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.584E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.371E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.491E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.995E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -5.002E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.410E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.198E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.562E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.079E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.588E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.343E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.504E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.501E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.920E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.175E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.034E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.259E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.504E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.321E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.358E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.818E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.192E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.629E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.343E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.153E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.917E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.820E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.301E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -1.403E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.920E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.358E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.113E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.343E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.175E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.887E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.259E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.820E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.364E-12) WARNING - Reset negative RMSD in LSQGJK : ( -1.394E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.917E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.887E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.781E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.871E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.255E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.301E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.908E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.364E-12) WARNING - Reset negative RMSD in LSQGJK : ( -1.640E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.751E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.002E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.056E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.261E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.287E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.909E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.659E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.002E-13) WARNING - Reset negative RMSD in LSQGJK : ( -1.227E-16) WARNING - Reset negative RMSD in LSQGJK : ( -1.155E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.410E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -8.261E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.002E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.218E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.900E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.701E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.371E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.912E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.036E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.888E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.166E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.159E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.027E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.091E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.185E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.159E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.668E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.278E-12) WARNING - Reset negative RMSD in LSQGJK : ( -3.781E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.894E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.340E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.368E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.638E-12) WARNING - Reset negative RMSD in LSQGJK : ( -4.144E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.521E-10) WARNING - Reset negative RMSD in LSQGJK : ( -7.098E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.060E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.669E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.340E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.015E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.176E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.090E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.310E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.123E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.060E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.052E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.190E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.756E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.260E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.665E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.605E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.920E-11) WARNING - Reset negative RMSD in LSQGJK : ( -7.277E-12) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.701E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.222E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.645E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.052E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.581E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.238E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -2.135E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.176E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.581E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.135E-13) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.645E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.060E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.025E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.275E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.701E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.310E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.352E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.556E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.436E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.851E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.479E-14) WARNING - Reset negative RMSD in LSQGJK : ( -2.932E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.911E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.352E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.257E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.169E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.379E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.842E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.576E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.077E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.406E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.310E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.920E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.135E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.701E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.900E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -2.135E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.542E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.762E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.628E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.352E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.920E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.842E-11) WARNING - Reset negative RMSD in LSQGJK : ( -7.277E-12) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.756E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.036E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.693E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.275E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.163E-15) WARNING - Reset negative RMSD in LSQGJK : ( -3.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.199E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.036E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.886E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.727E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.990E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -5.842E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.336E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -2.135E-13) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.471E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.937E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.183E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.968E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.296E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -5.842E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.701E-11) WARNING - Reset negative RMSD in LSQGJK : ( -7.886E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.461E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.998E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.259E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.135E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -4.727E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.183E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.296E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -2.932E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.740E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.756E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.455E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.255E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.135E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.724E-11) WARNING - Reset negative RMSD in LSQGJK : ( -6.060E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.740E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.895E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.034E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.921E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.912E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.842E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.358E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.034E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.592E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.364E-12) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.056E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.629E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.052E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.343E-11) WARNING - Reset negative RMSD in LSQGJK : ( -7.230E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.462E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.155E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.052E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.408E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.638E-12) WARNING - Reset negative RMSD in LSQGJK : ( -5.719E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.873E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.894E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.482E-14) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.645E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.900E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.632E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.352E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.830E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.842E-11) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -1.176E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.701E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.224E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.693E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.352E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.920E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.842E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.461E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.266E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.990E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.920E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.135E-13) WARNING - Reset negative RMSD in LSQGJK : ( -5.701E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.900E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.222E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.581E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.998E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.740E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.150E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.165E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.275E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.932E-11) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.464E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.224E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.504E-11) WARNING - Reset negative RMSD in LSQGJK : ( -3.511E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.390E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.204E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.954E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.464E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.364E-12) WARNING - Reset negative RMSD in LSQGJK : ( -1.394E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.243E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.371E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.491E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.995E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.343E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -5.002E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.410E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.595E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.584E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.577E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.491E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.588E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.323E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.343E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.547E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.504E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.002E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.410E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.583E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.364E-12) WARNING - Reset negative RMSD in LSQGJK : ( -1.403E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.056E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.871E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.917E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.887E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.908E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.301E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.640E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.910E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.095E-13) WARNING - Reset negative RMSD in LSQGJK : ( -5.321E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.155E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.261E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.153E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.900E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.427E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.803E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.701E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.432E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.478E-11) WARNING - Reset negative RMSD in LSQGJK : ( -3.450E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.367E-11) WARNING - Reset negative RMSD in LSQGJK : ( -8.486E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.300E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.515E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.694E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.027E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.129E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.931E-11) WARNING - Reset negative RMSD in LSQGJK : ( -3.705E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.739E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.592E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.281E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.920E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.340E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.445E-16) WARNING - Reset negative RMSD in LSQGJK : ( -5.776E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.701E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) Removing non-unique planes ... Plane nr : ( 54) Nr of atoms : ( 21) WARNING - Reset negative RMSD in LSQGJK : ( -9.868E-11) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) CAL 0.000 CAK 0.000 CAM 0.000 CAJ 0.000 CAP 0.001 BRAT -0.001 CAN 0.001 NAI 0.001 CAO -0.003 OAQ 0.002 OAS 0.001 NAH 0.000 BRAR -0.003 CAG 0.001 CAD -0.001 OAU 0.002 CAE 0.001 CAC 0.003 CAF 0.000 NAB -0.003 CAA -0.002 ------------------- ----- SUMMARY ----- ------------------- Residue type : (BDE) Identifier : ( 1915) Segment ID : ( ) Nr of atoms : ( 21) List of elements (from file) : ( C13 H9 BR2 N3 O3) Deduced formula : (C13 N3 O3 BR2) Guestimated total nr of Hs : ( 11) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 22) ... bonds without ideal value : ( 1) ... bonds near ideal value : ( 21) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 30) Nr of dihedrals found : ( 38) Nr of atoms with impropers : ( 7) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 1)