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 DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4- CARBOXAMIDE; 5BR20686) > (REMARK DA5 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK DA5 Extracted from PDB file pdb367d.ent) > (REMARK DA5 Formula C18 H21 BR N4 O 2+) Formula : (DA5 C18 H21 BR N4 O 2+) > (REMARK DA5 Nr of non-hydrogen atoms 24) > (REMARK DA5 Eigen-values covariance X/Y/Z 256.8 66.0 20.2) > (REMARK DA5 Residue type DA5) > (REMARK DA5 Residue name 2854) > (REMARK DA5 Original residue name (for O) $13) > (REMARK DA5 RESOLUTION. 1.20 ANGSTROMS.) > (REMARK DA5 occurs in 0 other PDB entries) > (REMARK DA5) Using residue : (DA5) Identifier : ( 2854) Segment ID : ( ) Using formula : ( C18 H21 BR N4 O 2+) Element ? | C| Carbon | 6 18 Element ? | H| Hydrogen | 1 21 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 4 Element ? | O| Oxygen | 8 1 ERROR --- While reading integer from input string Element ? | 2| ??? | -1 -1 Atom # 1 = C1 @ -0.999 -3.789 -0.047 1.00 20.00 Atom # 2 = C2 @ 0.345 -3.994 -0.053 1.00 20.00 Atom # 3 = C3 @ 1.257 -2.948 -0.042 1.00 20.00 Atom # 4 = C4 @ 0.840 -1.625 -0.025 1.00 20.00 Atom # 5 = C5 @ -2.825 1.495 0.023 1.00 20.00 Atom # 6 = C6 @ -4.163 1.735 0.029 1.00 20.00 Atom # 7 = C7 @ -5.096 0.699 0.018 1.00 20.00 Atom # 8 = C8 @ -4.712 -0.604 0.001 1.00 20.00 Atom # 9 = C9 @ -2.901 -2.250 -0.024 1.00 20.00 Atom # 10 = N9 @ -3.812 -3.311 -0.035 1.00 20.00 Atom # 11 = N10 @ -1.052 -0.100 -0.001 1.00 20.00 Atom # 12 = C11 @ -1.523 -2.482 -0.030 1.00 20.00 Atom # 13 = C12 @ -0.599 -1.344 -0.012 1.00 20.00 Atom # 14 = C13 @ -3.339 -0.923 -0.006 1.00 20.00 Atom # 15 = C14 @ -2.356 0.164 0.006 1.00 20.00 Atom # 16 = BR @ -1.600 2.935 0.037 1.00 20.00 Atom # 17 = CD1 @ 1.821 -0.527 -0.013 1.00 20.00 Atom # 18 = OD1 @ 1.445 0.626 -0.103 1.00 20.00 Atom # 19 = ND1 @ 3.136 -0.800 0.096 1.00 20.00 Atom # 20 = CD2 @ 4.113 0.293 0.108 1.00 20.00 Atom # 21 = CD3 @ 5.523 -0.285 0.241 1.00 20.00 Atom # 22 = ND2 @ 6.502 0.811 0.252 1.00 20.00 Atom # 23 = CD7 @ 7.794 0.218 0.623 1.00 20.00 Atom # 24 = CD8 @ 6.632 1.274 -1.136 1.00 20.00 > (REMARK DA5 ENDHET) Nr of atoms read : ( 24) Nr of extra examples : ( 0) Expected formula : ( C18 H21 BR N4 O 2+) Observed formula : (C18 N4 O1 BR1) Element | H| Expected 21 | Observed 0 Element | C| Expected 18 | Observed 18 Element | N| Expected 4 | Observed 4 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 - C2 = 1.360 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.02) For: C-C double or partial triple; range 1.309-1.337 Bond C1 - C11 = 1.408 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 C2 - C3 = 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 C3 - C4 = 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 C4 - C12 = 1.466 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 C4 - CD1 = 1.472 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 C5 - C6 = 1.359 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.02) For: C-C double or partial triple; range 1.309-1.337 Bond C5 - C14 = 1.411 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 C5 - 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 C6 - C7 = 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 C7 - C8 = 1.359 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.02) For: C-C double or partial triple; range 1.309-1.337 Bond C8 - C13 = 1.410 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 C9 - N9 = 1.398 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C9 - C11 = 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 C9 - C13 = 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 N10 - C12 = 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 N10 - C14 = 1.330 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 C11 - C12 = 1.466 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 C13 - C14 = 1.466 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 CD1 - OD1 = 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 CD1 - ND1 = 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 ND1 - CD2 = 1.466 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 CD2 - CD3 = 1.530 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.00) For: C-C single; range 1.49-1.54 Bond CD3 - ND2 = 1.470 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 ND2 - CD7 = 1.469 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.48 (devn. 0.01) For: C-N single; range 1.472-1.479 Bond ND2 - CD8 = 1.469 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.48 (devn. 0.01) For: C-N single; range 1.472-1.479 Nr of bonds found : ( 26) 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: 2 ~Hs: 1 Carbon C2 Nbrs: 2 ~Hs: 1 Carbon C3 Nbrs: 2 ~Hs: 1 Carbon C4 Nbrs: 3 ~Hs: 0 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C6 Nbrs: 2 ~Hs: 1 Carbon C7 Nbrs: 2 ~Hs: 1 Carbon C8 Nbrs: 2 ~Hs: 1 Carbon C9 Nbrs: 3 ~Hs: 0 Nitrogen N9 Nbrs: 1 ~Hs: 0 Nitrogen N10 Nbrs: 2 ~Hs: 1 Carbon C11 Nbrs: 3 ~Hs: 0 Carbon C12 Nbrs: 3 ~Hs: 0 Carbon C13 Nbrs: 3 ~Hs: 0 Carbon C14 Nbrs: 3 ~Hs: 0 Carbon CD1 Nbrs: 3 ~Hs: 0 Oxygen OD1 Nbrs: 1 ~Hs: 0 Nitrogen ND1 Nbrs: 2 ~Hs: 1 Carbon CD2 Nbrs: 2 ~Hs: 2 Carbon CD3 Nbrs: 2 ~Hs: 2 Nitrogen ND2 Nbrs: 3 ~Hs: 0 Carbon CD7 Nbrs: 1 ~Hs: 3 Carbon CD8 Nbrs: 1 ~Hs: 3 Est. total nr of hydrogens : ( 18) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C2 C1 C11 120.52 C1 C2 C3 122.41 C2 C3 C4 121.42 C3 C4 C12 118.55 C3 C4 CD1 120.73 C12 C4 CD1 120.72 C6 C5 C14 119.58 C6 C5 BR 120.22 C14 C5 BR 120.20 C5 C6 C7 121.83 C6 C7 C8 121.58 C7 C8 C13 119.50 N9 C9 C11 121.09 N9 C9 C13 121.09 C11 C9 C13 117.82 C12 N10 C14 121.46 C1 C11 C9 121.40 C1 C11 C12 119.08 C9 C11 C12 119.51 C4 C12 N10 121.06 C4 C12 C11 118.01 N10 C12 C11 120.92 C8 C13 C9 121.35 C8 C13 C14 119.04 C9 C13 C14 119.61 C5 C14 N10 120.86 C5 C14 C13 118.47 N10 C14 C13 120.67 C4 CD1 OD1 120.03 C4 CD1 ND1 119.98 OD1 CD1 ND1 119.99 CD1 ND1 CD2 120.00 ND1 CD2 CD3 109.47 CD2 CD3 ND2 109.44 CD3 ND2 CD7 106.66 CD3 ND2 CD8 106.68 CD7 ND2 CD8 106.74 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C11 C1 C2 C3 0.04 Flat ? C2 C1 C11 C9 179.98 Flat ? C2 C1 C11 C12 -0.31 Flat ? C1 C2 C3 C4 -0.04 Flat ? C2 C3 C4 C12 0.30 Flat ? C2 C3 C4 CD1 179.98 Flat ? C3 C4 C12 N10 -179.73 Flat ? C3 C4 C12 C11 -0.54 Flat ? CD1 C4 C12 N10 0.60 Flat ? CD1 C4 C12 C11 179.78 Flat ? C3 C4 CD1 OD1 174.29 Flat ? C3 C4 CD1 ND1 -5.63 Flat ? C12 C4 CD1 OD1 -6.04 Flat ? C12 C4 CD1 ND1 174.04 Flat ? C14 C5 C6 C7 -0.04 Flat ? BR C5 C6 C7 179.95 Flat ? C6 C5 C14 N10 179.96 Flat ? C6 C5 C14 C13 0.06 Flat ? BR C5 C14 N10 -0.03 Flat ? BR C5 C14 C13 -179.93 Flat ? C5 C6 C7 C8 0.01 Flat ? C6 C7 C8 C13 -0.01 Flat ? C7 C8 C13 C9 -179.97 Flat ? C7 C8 C13 C14 0.03 Flat ? N9 C9 C11 C1 -0.01 Flat ? N9 C9 C11 C12 -179.73 Flat ? C13 C9 C11 C1 179.96 Flat ? C13 C9 C11 C12 0.24 Flat ? N9 C9 C13 C8 -0.04 Flat ? N9 C9 C13 C14 179.96 Flat ? C11 C9 C13 C8 179.99 Flat ? C11 C9 C13 C14 -0.01 Flat ? C14 N10 C12 C4 179.76 Flat ? C14 N10 C12 C11 0.60 Flat ? C12 N10 C14 C5 179.75 Flat ? C12 N10 C14 C13 -0.35 Flat ? C1 C11 C12 C4 0.55 Flat ? C1 C11 C12 N10 179.73 Flat ? C9 C11 C12 C4 -179.73 Flat ? C9 C11 C12 N10 -0.55 Flat ? C8 C13 C14 C5 -0.06 Flat ? C8 C13 C14 N10 -179.96 Flat ? C9 C13 C14 C5 179.95 Flat ? C9 C13 C14 N10 0.05 Flat ? C4 CD1 ND1 CD2 -180.00 Flat ? OD1 CD1 ND1 CD2 0.09 Flat ? CD1 ND1 CD2 CD3 179.96 Flat ? ND1 CD2 CD3 ND2 179.96 Flat ? CD2 CD3 ND2 CD7 169.99 Flat ? CD2 CD3 ND2 CD8 -76.22 Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C4 C3 C12 CD1 -0.19 C5 C6 C14 BR -0.01 C9 N9 C11 C13 0.02 C11 C1 C9 C12 -0.17 C12 C4 N10 C11 -0.49 C13 C8 C9 C14 0.00 C14 C5 N10 C13 0.06 CD1 C4 OD1 ND1 0.05 ND2 CD3 CD7 CD8 -39.10 Number of possible flat planes : ( 57) Looking for more planes ... Number of possible flat planes : ( 67) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.179E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.848E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.124E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.511E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.118E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.741E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.446E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.081E-11) WARNING - Reset negative RMSD in LSQGJK : ( -3.777E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.237E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.106E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.315E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.511E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.279E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.780E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.278E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.847E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.237E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.886E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.639E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.122E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.229E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.551E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.733E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.688E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.639E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.998E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.252E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.093E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.968E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.122E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.383E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.684E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.252E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.619E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.153E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.275E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.133E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.605E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.383E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.164E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.968E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.314E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.133E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.109E-12) WARNING - Reset negative RMSD in LSQGJK : ( -5.848E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.580E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.417E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.172E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.006E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.127E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.855E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.464E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.738E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.327E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.613E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.867E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.384E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.801E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.402E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.540E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.131E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.041E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.201E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.794E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.875E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.541E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.703E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.180E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.708E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.966E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.316E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.767E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.433E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.704E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.620E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.966E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.276E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.180E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.717E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.753E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.567E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.770E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.717E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.312E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.638E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.567E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.770E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.668E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.966E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.970E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.567E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.100E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.850E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.567E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.943E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.123E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.100E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.739E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.242E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.943E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.757E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.922E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.243E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.123E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.751E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.216E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.232E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.966E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.312E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.761E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.446E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.200E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.221E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.924E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.116E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.152E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.106E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.237E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.438E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.761E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.246E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.983E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.154E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.366E-11) WARNING - Reset negative RMSD in LSQGJK : ( -3.124E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.043E-13) WARNING - Reset negative RMSD in LSQGJK : ( -4.060E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.011E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.956E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.992E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.583E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.369E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.886E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.438E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.261E-14) WARNING - Reset negative RMSD in LSQGJK : ( -1.574E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.964E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.151E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.366E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.864E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.342E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.888E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.557E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.018E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.120E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.035E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.757E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.922E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.616E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.251E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.651E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.186E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.771E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.538E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.471E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.108E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.242E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.060E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.888E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.891E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.751E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.260E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.892E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.130E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.955E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.263E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.610E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.268E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.242E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.755E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.189E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.436E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.684E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.547E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.734E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.388E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.436E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.819E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.645E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.568E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.970E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.755E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.073E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.915E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.582E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.758E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.722E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.412E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.325E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.823E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.486E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.182E-14) WARNING - Reset negative RMSD in LSQGJK : ( -4.665E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.724E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.593E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.042E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.135E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.770E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.631E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.323E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.667E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.237E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.684E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.599E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.323E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.847E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.969E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.102E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.968E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.711E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.246E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.916E-11) WARNING - Reset negative RMSD in LSQGJK : ( -8.631E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.164E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.052E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.882E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.352E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.124E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.983E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.819E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.240E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.307E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.631E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.861E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.224E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.153E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.057E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.987E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.312E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.701E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.057E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.164E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.091E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.887E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.955E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.003E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.589E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.020E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.242E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.999E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.568E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.004E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.665E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.374E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.801E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.898E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.727E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.273E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.727E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.894E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.200E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.004E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.825E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.703E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.001E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.043E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.703E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.577E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.703E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.433E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.751E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.205E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.090E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.448E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.252E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.888E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.251E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.811E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.151E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.015E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.547E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.631E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.181E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.124E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.019E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.864E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.436E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.323E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.037E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.968E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.314E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.759E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.153E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.290E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.242E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.717E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.783E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.003E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.770E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.356E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.751E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.355E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.849E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.076E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.802E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.103E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.124E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.511E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.300E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.038E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.103E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.124E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.643E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.004E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.728E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.733E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.639E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.886E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.708E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.180E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.078E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.770E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.567E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.943E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.123E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.880E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.100E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.616E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.591E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.436E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.755E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.189E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.860E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.772E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.226E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.266E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.727E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.273E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.801E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.555E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.520E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.935E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.825E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.439E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.818E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.857E-10) Removing non-unique planes ... Plane nr : ( 6) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -7.738E-08) RMSD to least-squares plane (A): ( 0.044) Atom Dist (A) C2 0.031 C3 0.037 C4 -0.003 CD1 0.003 C1 -0.014 C12 -0.059 OD1 0.072 ND1 -0.068 Plane nr : ( 9) Nr of atoms : ( 9) WARNING - Reset negative RMSD in LSQGJK : ( -6.185E-11) RMSD to least-squares plane (A): ( 0.048) Atom Dist (A) CD1 -0.007 C4 -0.014 C12 0.007 N10 0.020 OD1 -0.095 ND1 0.095 C3 -0.033 C11 -0.007 C14 0.034 Plane nr : ( 10) Nr of atoms : ( 10) WARNING - Reset negative RMSD in LSQGJK : ( -7.309E-10) RMSD to least-squares plane (A): ( 0.045) Atom Dist (A) CD1 -0.006 C4 -0.011 C12 0.015 C11 0.003 OD1 -0.090 ND1 0.091 C3 -0.035 N10 0.033 C1 -0.022 C9 0.022 Plane nr : ( 12) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -4.867E-08) RMSD to least-squares plane (A): ( 0.046) Atom Dist (A) C3 0.036 C4 -0.006 CD1 0.013 ND1 -0.043 C2 0.019 C12 -0.077 OD1 0.081 CD2 -0.024 Plane nr : ( 14) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.051) Atom Dist (A) C12 0.024 C4 -0.020 CD1 -0.026 ND1 0.055 N10 0.048 C11 0.023 C3 -0.049 OD1 -0.105 CD2 0.049 Plane nr : ( 45) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -1.849E-10) RMSD to least-squares plane (A): ( 0.050) Atom Dist (A) C4 0.001 CD1 -0.019 ND1 0.015 CD2 -0.004 C3 -0.063 C12 0.095 OD1 -0.067 CD3 0.043 Plane nr : ( 49) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.062) Atom Dist (A) CD2 0.061 CD3 -0.065 ND2 -0.060 CD7 0.063 Plane nr : ( 50) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.047) Atom Dist (A) C4 -0.007 C3 -0.027 C12 0.022 CD1 -0.007 C2 -0.027 N10 0.037 C11 0.016 OD1 -0.094 ND1 0.087 Plane nr : ( 63) Nr of atoms : ( 17) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C8 0.000 C7 0.000 C13 0.000 C6 0.000 C9 -0.001 C14 0.001 C5 0.000 N9 0.000 C11 -0.001 N10 0.000 BR -0.001 C1 0.000 C12 0.005 C2 -0.001 C4 -0.001 C3 -0.001 CD1 0.000 Plane nr : ( 67) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.023) Atom Dist (A) CD3 0.016 CD2 -0.007 ND2 -0.015 ND1 0.023 CD1 0.011 C4 0.041 OD1 -0.027 C3 -0.034 C2 -0.006 ------------------- ----- SUMMARY ----- ------------------- Residue type : (DA5) Identifier : ( 2854) Segment ID : ( ) Nr of atoms : ( 24) List of elements (from file) : ( C18 H21 BR N4 O 2+) Deduced formula : (C18 N4 O1 BR1) Guestimated total nr of Hs : ( 18) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 26) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 26) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 37) Nr of dihedrals found : ( 50) Nr of atoms with impropers : ( 9) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 10)