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 FG1 N-(4-(2-(2-(3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO)-3- HYDROXY-PROPIONYLAMINO)-ETHYL)-PHENYL)-OXALAMIC ACID) > (REMARK FG1 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK FG1 Extracted from PDB file pdb1nwe.ent) > (REMARK FG1 Formula C18 H23 BR N4 O7) Formula : (FG1 C18 H23 BR N4 O7) > (REMARK FG1 Nr of non-hydrogen atoms 29) > (REMARK FG1 Eigen-values covariance X/Y/Z 836.7 70.3 23.6) > (REMARK FG1 Residue type FG1) > (REMARK FG1 Residue name 3556) > (REMARK FG1 Original residue name (for O) $A1001) > (REMARK FG1 RESOLUTION. 3.10 ANGSTROMS.) > (REMARK FG1 occurs in 0 other PDB entries) > (REMARK FG1) Using residue : (FG1) Identifier : ( 3556) Segment ID : ( ) Using formula : ( C18 H23 BR N4 O7) Element ? | C| Carbon | 6 18 Element ? | H| Hydrogen | 1 23 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 4 Element ? | O| Oxygen | 8 7 Atom # 1 = O30 @ 2.936 -2.326 10.012 1.00 20.00 Atom # 2 = C27 @ 3.413 -2.612 8.791 1.00 20.00 Atom # 3 = O28 @ 4.296 -3.402 8.525 1.00 20.00 Atom # 4 = C26 @ 2.687 -1.794 7.740 1.00 20.00 Atom # 5 = O29 @ 1.814 -1.024 8.107 1.00 20.00 Atom # 6 = N25 @ 3.147 -2.056 6.452 1.00 20.00 Atom # 7 = C22 @ 2.710 -1.489 5.254 1.00 20.00 Atom # 8 = C23 @ 1.692 -0.536 5.265 1.00 20.00 Atom # 9 = C24 @ 1.254 0.031 4.067 1.00 20.00 Atom # 10 = C19 @ 1.841 -0.363 2.875 1.00 20.00 Atom # 11 = C20 @ 2.854 -1.309 2.849 1.00 20.00 Atom # 12 = C21 @ 3.291 -1.875 4.046 1.00 20.00 Atom # 13 = C18 @ 1.367 0.250 1.579 1.00 20.00 Atom # 14 = C17 @ 0.223 -0.530 0.935 1.00 20.00 Atom # 15 = N16 @ -0.950 -0.588 1.775 1.00 20.00 Atom # 16 = C12 @ -1.957 0.365 1.727 1.00 20.00 Atom # 17 = O13 @ -1.964 1.343 0.981 1.00 20.00 Atom # 18 = C11 @ -3.055 0.093 2.750 1.00 20.00 Atom # 19 = N10 @ -3.515 1.357 3.263 1.00 20.00 Atom # 20 = C8 @ -3.956 1.529 4.570 1.00 20.00 Atom # 21 = O9 @ -4.003 0.644 5.421 1.00 20.00 Atom # 22 = C7 @ -4.379 2.962 4.837 1.00 20.00 Atom # 23 = C6 @ -4.166 3.372 6.288 1.00 20.00 Atom # 24 = N5 @ -2.767 3.269 6.624 1.00 20.00 Atom # 25 = C3 @ -1.878 4.321 6.463 1.00 20.00 Atom # 26 = O4 @ -2.168 5.433 6.028 1.00 20.00 Atom # 27 = C2 @ -0.472 3.967 6.864 1.00 20.00 Atom # 28 = BR1 @ 0.621 4.160 5.275 1.00 20.00 Atom # 29 = C14 @ -4.197 -0.725 2.157 1.00 20.00 Atom # 30 = O15 @ -4.789 -0.028 1.067 1.00 20.00 > (REMARK FG1 ENDHET) Nr of atoms read : ( 30) Nr of extra examples : ( 0) Expected formula : ( C18 H23 BR N4 O7) Observed formula : (C18 N4 O7 BR1) Element | H| Expected 23 | Observed 0 Element | C| Expected 18 | Observed 18 Element | N| Expected 4 | Observed 4 Element | O| Expected 7 | Observed 7 Element |BR| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond O30 - C27 = 1.342 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.02) For: C-O partial double Bond C27 - O28 = 1.214 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.19 (devn. 0.02) For: C-O shortened double; range 1.17-1.207 Bond C27 - C26 = 1.517 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond C26 - O29 = 1.221 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 C26 - N25 = 1.393 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond N25 - C22 = 1.396 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C22 - 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 C22 - C21 = 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 C23 - C24 = 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 C24 - C19 = 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 = 1.386 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 - C18 = 1.510 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 = 1.394 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 C18 - C17 = 1.527 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 C17 - N16 = 1.444 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.01) For: C-N aromatic Bond N16 - C12 = 1.387 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond C12 - O13 = 1.230 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.24 (devn. 0.01) For: C-O double; range 1.23-1.26 Bond C12 - C11 = 1.525 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 C11 - N10 = 1.440 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.01) For: C-N aromatic Bond C11 - C14 = 1.525 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond N10 - C8 = 1.390 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond C8 - O9 = 1.229 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.24 (devn. 0.01) For: C-O double; range 1.23-1.26 Bond C8 - C7 = 1.518 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond C7 - C6 = 1.523 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond C6 - N5 = 1.442 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.01) For: C-N aromatic Bond N5 - C3 = 1.387 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond C3 - O4 = 1.229 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.24 (devn. 0.01) For: C-O double; range 1.23-1.26 Bond C3 - C2 = 1.504 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.03) For: C-C single; range 1.49-1.54 Bond C2 - BR1 = 1.938 A (cutoff : 2.240) Nr of entries in library : ( 3) Closest to 1.94 (devn. 0.00) For: C-Br CH3-Br type Bond C14 - O15 = 1.423 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.01) For: C-O single Nr of bonds found : ( 30) Generating neighbour lists ... Trying to guess number of hydrogens ... Minimum C-C single bond (A) : ( 1.480) Minimum C-C double bond (A) : ( 1.280) Minimum C-N single bond (A) : ( 1.400) Minimum C-N double bond (A) : ( 1.200) Minimum C-O single bond (A) : ( 1.300) Minimum C-S single bond (A) : ( 1.770) Oxygen O30 Nbrs: 1 ~Hs: 1 Carbon C27 Nbrs: 3 ~Hs: 0 Oxygen O28 Nbrs: 1 ~Hs: 0 Carbon C26 Nbrs: 3 ~Hs: 0 Oxygen O29 Nbrs: 1 ~Hs: 0 Nitrogen N25 Nbrs: 2 ~Hs: 1 Carbon C22 Nbrs: 3 ~Hs: 0 Carbon C23 Nbrs: 2 ~Hs: 1 Carbon C24 Nbrs: 2 ~Hs: 1 Carbon C19 Nbrs: 3 ~Hs: 0 Carbon C20 Nbrs: 2 ~Hs: 1 Carbon C21 Nbrs: 2 ~Hs: 1 Carbon C18 Nbrs: 2 ~Hs: 2 Carbon C17 Nbrs: 2 ~Hs: 2 Nitrogen N16 Nbrs: 2 ~Hs: 1 Carbon C12 Nbrs: 3 ~Hs: 0 Oxygen O13 Nbrs: 1 ~Hs: 0 Carbon C11 Nbrs: 3 ~Hs: 1 Nitrogen N10 Nbrs: 2 ~Hs: 1 Carbon C8 Nbrs: 3 ~Hs: 0 Oxygen O9 Nbrs: 1 ~Hs: 0 Carbon C7 Nbrs: 2 ~Hs: 2 Carbon C6 Nbrs: 2 ~Hs: 2 Nitrogen N5 Nbrs: 2 ~Hs: 1 Carbon C3 Nbrs: 3 ~Hs: 0 Oxygen O4 Nbrs: 1 ~Hs: 0 Carbon C2 Nbrs: 2 ~Hs: 2 Carbon C14 Nbrs: 2 ~Hs: 2 Oxygen O15 Nbrs: 1 ~Hs: 1 Est. total nr of hydrogens : ( 23) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- O30 C27 O28 126.62 O30 C27 C26 110.21 O28 C27 C26 123.17 C27 C26 O29 118.31 C27 C26 N25 112.41 O29 C26 N25 129.28 C26 N25 C22 127.89 N25 C22 C23 119.96 N25 C22 C21 120.04 C23 C22 C21 120.00 C22 C23 C24 119.99 C23 C24 C19 119.33 C24 C19 C20 121.31 C24 C19 C18 119.33 C20 C19 C18 119.36 C19 C20 C21 119.34 C22 C21 C20 120.04 C19 C18 C17 112.94 C18 C17 N16 112.57 C17 N16 C12 122.82 N16 C12 O13 124.84 N16 C12 C11 112.14 O13 C12 C11 122.99 C12 C11 N10 108.21 C12 C11 C14 111.96 N10 C11 C14 111.73 C11 N10 C8 123.03 N10 C8 O9 125.05 N10 C8 C7 111.75 O9 C8 C7 123.20 C8 C7 C6 112.51 C7 C6 N5 109.78 C6 N5 C3 122.72 N5 C3 O4 125.19 N5 C3 C2 112.94 O4 C3 C2 121.86 C3 C2 BR1 106.56 C11 C14 O15 110.29 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- O30 C27 C26 O29 0.03 Flat ? O30 C27 C26 N25 -179.98 Flat ? O28 C27 C26 O29 -179.89 Flat ? O28 C27 C26 N25 0.10 Flat ? C27 C26 N25 C22 -179.98 Flat ? O29 C26 N25 C22 0.01 Flat ? C26 N25 C22 C23 0.01 Flat ? C26 N25 C22 C21 -180.00 Flat ? N25 C22 C23 C24 -179.97 Flat ? C21 C22 C23 C24 0.04 Flat ? N25 C22 C21 C20 179.97 Flat ? C23 C22 C21 C20 -0.03 Flat ? C22 C23 C24 C19 -0.03 Flat ? C23 C24 C19 C20 0.01 Flat ? C23 C24 C19 C18 179.98 Flat ? C24 C19 C20 C21 -0.01 Flat ? C18 C19 C20 C21 -179.98 Flat ? C24 C19 C18 C17 -89.98 C20 C19 C18 C17 89.99 C19 C20 C21 C22 0.02 Flat ? C19 C18 C17 N16 61.16 C18 C17 N16 C12 89.96 C17 N16 C12 O13 0.03 Flat ? C17 N16 C12 C11 -178.02 Flat ? N16 C12 C11 N10 143.25 N16 C12 C11 C14 -93.18 O13 C12 C11 N10 -34.84 O13 C12 C11 C14 88.73 C12 C11 N10 C8 -146.83 C14 C11 N10 C8 89.46 C12 C11 C14 O15 -60.27 N10 C11 C14 O15 61.29 C11 N10 C8 O9 0.06 Flat ? C11 N10 C8 C7 179.91 Flat ? N10 C8 C7 C6 -149.99 O9 C8 C7 C6 29.87 C8 C7 C6 N5 60.64 C7 C6 N5 C3 90.03 C6 N5 C3 O4 0.01 Flat ? C6 N5 C3 C2 -179.21 Flat ? N5 C3 C2 BR1 118.50 O4 C3 C2 BR1 -60.75 Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C27 O30 O28 C26 0.05 C26 C27 O29 N25 -0.01 C22 N25 C23 C21 0.00 C19 C24 C20 C18 -0.02 C12 N16 O13 C11 1.30 C11 C12 N10 C14 -32.69 C8 N10 O9 C7 -0.10 C3 N5 O4 C2 0.52 Number of possible flat planes : ( 31) Looking for more planes ... Number of possible flat planes : ( 39) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -4.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.116E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.884E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.796E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.882E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.137E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.504E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.039E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.491E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.113E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.998E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.116E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.884E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.133E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.317E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.375E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.400E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.133E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.661E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.174E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.252E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.279E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.375E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.213E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.996E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.095E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.660E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.659E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.040E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.289E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.996E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.213E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.384E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.206E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.745E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.749E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.769E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.668E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.129E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.760E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.129E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.218E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.513E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.446E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.772E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.559E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.903E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.540E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.448E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.446E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.751E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.129E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.588E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.142E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.903E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.710E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.760E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.559E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.479E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.448E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.777E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.722E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.772E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.129E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.446E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.772E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.129E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.998E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.170E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.800E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.790E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.884E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.133E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.528E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.113E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.882E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.137E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.322E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.721E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.440E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.751E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.145E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.375E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.400E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.175E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.133E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.229E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.213E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.745E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.384E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.206E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.874E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.492E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.895E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.446E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.751E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.674E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.981E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.147E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.699E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.129E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.704E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.637E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.668E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.129E-07) Removing non-unique planes ... Plane nr : ( 36) Nr of atoms : ( 13) WARNING - Reset negative RMSD in LSQGJK : ( -2.721E-07) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C21 0.000 C22 0.000 C20 0.000 N25 0.000 C23 -0.001 C19 0.000 C26 0.000 C24 -0.001 C18 0.001 C27 0.000 O29 0.000 O30 0.001 O28 -0.001 Plane nr : ( 37) Nr of atoms : ( 5) RMSD to least-squares plane (A): ( 0.010) Atom Dist (A) N16 -0.011 C17 0.011 C12 -0.013 O13 0.002 C11 0.011 Plane nr : ( 38) Nr of atoms : ( 5) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) N10 0.000 C11 0.000 C8 -0.001 O9 0.000 C7 0.001 Plane nr : ( 39) Nr of atoms : ( 5) RMSD to least-squares plane (A): ( 0.004) Atom Dist (A) N5 0.004 C6 -0.004 C3 0.005 O4 -0.001 C2 -0.004 ------------------- ----- SUMMARY ----- ------------------- Residue type : (FG1) Identifier : ( 3556) Segment ID : ( ) Nr of atoms : ( 30) List of elements (from file) : ( C18 H23 BR N4 O7) Deduced formula : (C18 N4 O7 BR1) Guestimated total nr of Hs : ( 23) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 30) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 30) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 38) Nr of dihedrals found : ( 42) Nr of atoms with impropers : ( 8) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 4)