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 LI8 N-(3-((5-BROMO-2-((3-((PYRROLIDIN-1-YLCARBONYL) AMINO) PHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)PROPYL)-2,2- DIMETHYLMALONAMIDE) > (REMARK LI8 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK LI8 Extracted from PDB file pdb1z5m.ent) > (REMARK LI8 Formula C23 H31 BR N8 O3) Formula : (LI8 C23 H31 BR N8 O3) > (REMARK LI8 Nr of non-hydrogen atoms 35) > (REMARK LI8 Eigen-values covariance X/Y/Z 450.8 312.4 22.8) > (REMARK LI8 Residue type LI8) > (REMARK LI8 Residue name 4870) > (REMARK LI8 Original residue name (for O) $501) > (REMARK LI8 RESOLUTION. 2.17 ANGSTROMS.) > (REMARK LI8 occurs in 0 other PDB entries) > (REMARK LI8) Using residue : (LI8) Identifier : ( 4870) Segment ID : ( ) Using formula : ( C23 H31 BR N8 O3) Element ? | C| Carbon | 6 23 Element ? | H| Hydrogen | 1 31 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 8 Element ? | O| Oxygen | 8 3 Atom # 1 = C1 @ 0.173 3.289 0.322 1.00 20.00 Atom # 2 = C2 @ 0.696 2.026 0.034 1.00 20.00 Atom # 3 = N3 @ -0.126 1.066 -0.376 1.00 20.00 Atom # 4 = C4 @ -1.422 1.301 -0.515 1.00 20.00 Atom # 5 = N5 @ -1.945 2.490 -0.254 1.00 20.00 Atom # 6 = C6 @ -1.184 3.493 0.159 1.00 20.00 Atom # 7 = BR7 @ 1.298 4.691 0.910 1.00 20.00 Atom # 8 = N8 @ -2.252 0.278 -0.944 1.00 20.00 Atom # 9 = C10 @ -3.600 0.537 -1.214 1.00 20.00 Atom # 10 = C11 @ -4.570 -0.386 -0.852 1.00 20.00 Atom # 11 = C12 @ -5.907 -0.122 -1.116 1.00 20.00 Atom # 12 = C13 @ -6.268 1.059 -1.751 1.00 20.00 Atom # 13 = C14 @ -5.298 1.974 -2.116 1.00 20.00 Atom # 14 = C15 @ -3.967 1.717 -1.849 1.00 20.00 Atom # 15 = N16 @ -6.889 -1.048 -0.747 1.00 20.00 Atom # 16 = C18 @ -6.765 -1.741 0.402 1.00 20.00 Atom # 17 = O19 @ -5.839 -1.509 1.154 1.00 20.00 Atom # 18 = N20 @ -7.669 -2.690 0.718 1.00 20.00 Atom # 19 = C21 @ -7.654 -3.517 1.933 1.00 20.00 Atom # 20 = C22 @ -8.860 -4.475 1.850 1.00 20.00 Atom # 21 = C23 @ -9.162 -4.523 0.329 1.00 20.00 Atom # 22 = C24 @ -8.839 -3.067 -0.096 1.00 20.00 Atom # 23 = N25 @ 2.051 1.777 0.178 1.00 20.00 Atom # 24 = C27 @ 2.588 0.447 -0.122 1.00 20.00 Atom # 25 = C28 @ 4.099 0.441 0.118 1.00 20.00 Atom # 26 = N29 @ 6.106 -0.954 0.034 1.00 20.00 Atom # 27 = C31 @ 6.817 -2.079 -0.179 1.00 20.00 Atom # 28 = O32 @ 6.259 -3.086 -0.560 1.00 20.00 Atom # 29 = C33 @ 4.659 -0.948 -0.196 1.00 20.00 Atom # 30 = C34 @ 8.305 -2.086 0.057 1.00 20.00 Atom # 31 = C35 @ 8.591 -1.738 1.519 1.00 20.00 Atom # 32 = C36 @ 8.970 -1.051 -0.852 1.00 20.00 Atom # 33 = C37 @ 8.857 -3.454 -0.252 1.00 20.00 Atom # 34 = O38 @ 8.115 -4.337 -0.626 1.00 20.00 Atom # 35 = N39 @ 10.175 -3.696 -0.111 1.00 20.00 > (REMARK LI8 ENDHET) Nr of atoms read : ( 35) Nr of extra examples : ( 0) Expected formula : ( C23 H31 BR N8 O3) Observed formula : (C23 N8 O3 BR1) Element | H| Expected 31 | Observed 0 Element | C| Expected 23 | Observed 23 Element | N| Expected 8 | Observed 8 Element | O| Expected 3 | Observed 3 Element |BR| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C1 - C2 = 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 C1 - C6 = 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 C1 - BR7 = 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 C2 - N3 = 1.329 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 C2 - N25 = 1.385 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond N3 - C4 = 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 C4 - N5 = 1.325 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond C4 - N8 = 1.385 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond N5 - C6 = 1.325 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 N8 - C10 = 1.399 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C10 - C11 = 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 C10 - C15 = 1.389 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 - C12 = 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 C12 - C13 = 1.389 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 - N16 = 1.399 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C13 - C14 = 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 C14 - C15 = 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 N16 - C18 = 1.348 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 C18 - O19 = 1.215 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 C18 - N20 = 1.348 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 N20 - C21 = 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 N20 - C24 = 1.474 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 C21 - C22 = 1.542 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 C22 - C23 = 1.551 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 C23 - C24 = 1.551 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 N25 - C27 = 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 C27 - C28 = 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 C28 - C33 = 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 N29 - C31 = 1.348 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 N29 - C33 = 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 C31 - O32 = 1.213 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 C31 - C34 = 1.507 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C34 - C35 = 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 C34 - C36 = 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 C34 - C37 = 1.507 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C37 - O38 = 1.212 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 C37 - N39 = 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 Nr of bonds found : ( 37) Generating neighbour lists ... Trying to guess number of hydrogens ... Minimum C-C single bond (A) : ( 1.480) Minimum C-C double bond (A) : ( 1.280) Minimum C-N single bond (A) : ( 1.400) Minimum C-N double bond (A) : ( 1.200) Minimum C-O single bond (A) : ( 1.300) Minimum C-S single bond (A) : ( 1.770) Carbon C1 Nbrs: 3 ~Hs: 0 Carbon C2 Nbrs: 3 ~Hs: 0 Nitrogen N3 Nbrs: 2 ~Hs: 1 Carbon C4 Nbrs: 3 ~Hs: 0 Nitrogen N5 Nbrs: 2 ~Hs: 1 Carbon C6 Nbrs: 2 ~Hs: 1 Nitrogen N8 Nbrs: 2 ~Hs: 1 Carbon C10 Nbrs: 3 ~Hs: 0 Carbon C11 Nbrs: 2 ~Hs: 1 Carbon C12 Nbrs: 3 ~Hs: 0 Carbon C13 Nbrs: 2 ~Hs: 1 Carbon C14 Nbrs: 2 ~Hs: 1 Carbon C15 Nbrs: 2 ~Hs: 1 Nitrogen N16 Nbrs: 2 ~Hs: 1 Carbon C18 Nbrs: 3 ~Hs: 0 Oxygen O19 Nbrs: 1 ~Hs: 0 Nitrogen N20 Nbrs: 3 ~Hs: 0 Carbon C21 Nbrs: 2 ~Hs: 2 Carbon C22 Nbrs: 2 ~Hs: 2 Carbon C23 Nbrs: 2 ~Hs: 2 Carbon C24 Nbrs: 2 ~Hs: 2 Nitrogen N25 Nbrs: 2 ~Hs: 1 Carbon C27 Nbrs: 2 ~Hs: 2 Carbon C28 Nbrs: 2 ~Hs: 2 Nitrogen N29 Nbrs: 2 ~Hs: 1 Carbon C31 Nbrs: 3 ~Hs: 0 Oxygen O32 Nbrs: 1 ~Hs: 0 Carbon C33 Nbrs: 2 ~Hs: 2 Carbon C34 Nbrs: 4 ~Hs: 0 Carbon C35 Nbrs: 1 ~Hs: 3 Carbon C36 Nbrs: 1 ~Hs: 3 Carbon C37 Nbrs: 3 ~Hs: 0 Oxygen O38 Nbrs: 1 ~Hs: 0 Nitrogen N39 Nbrs: 1 ~Hs: 0 Est. total nr of hydrogens : ( 31) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C2 C1 C6 118.47 C2 C1 BR7 120.77 C6 C1 BR7 120.75 C1 C2 N3 119.03 C1 C2 N25 120.48 N3 C2 N25 120.49 C2 N3 C4 120.63 N3 C4 N5 121.66 N3 C4 N8 119.19 N5 C4 N8 119.15 C4 N5 C6 120.93 C1 C6 N5 119.27 C4 N8 C10 120.02 N8 C10 C11 120.02 N8 C10 C15 120.00 C11 C10 C15 119.98 C10 C11 C12 119.83 C11 C12 C13 119.94 C11 C12 N16 120.00 C13 C12 N16 120.06 C12 C13 C14 120.08 C13 C14 C15 120.12 C10 C15 C14 120.05 C12 N16 C18 120.04 N16 C18 O19 119.97 N16 C18 N20 120.01 O19 C18 N20 120.02 C18 N20 C21 125.66 C18 N20 C24 125.64 C21 N20 C24 108.70 N20 C21 C22 107.28 C21 C22 C23 102.95 C22 C23 C24 101.48 N20 C24 C23 104.72 C2 N25 C27 120.02 N25 C27 C28 109.47 C27 C28 C33 109.44 C31 N29 C33 119.97 N29 C31 O32 120.00 N29 C31 C34 120.01 O32 C31 C34 119.99 C28 C33 N29 109.45 C31 C34 C35 109.47 C31 C34 C36 109.46 C31 C34 C37 109.50 C35 C34 C36 109.43 C35 C34 C37 109.51 C36 C34 C37 109.46 C34 C37 O38 120.01 C34 C37 N39 119.99 O38 C37 N39 120.01 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C6 C1 C2 N3 -0.45 Flat ? C6 C1 C2 N25 179.76 Flat ? BR7 C1 C2 N3 179.96 Flat ? BR7 C1 C2 N25 0.17 Flat ? C2 C1 C6 N5 0.44 Flat ? BR7 C1 C6 N5 -179.98 Flat ? C1 C2 N3 C4 0.23 Flat ? N25 C2 N3 C4 -179.98 Flat ? C1 C2 N25 C27 179.77 Flat ? N3 C2 N25 C27 -0.02 Flat ? C2 N3 C4 N5 0.02 Flat ? C2 N3 C4 N8 -179.97 Flat ? N3 C4 N5 C6 -0.03 Flat ? N8 C4 N5 C6 179.96 Flat ? N3 C4 N8 C10 -174.17 Flat ? N5 C4 N8 C10 5.84 Flat ? C4 N5 C6 C1 -0.20 Flat ? C4 N8 C10 C11 -140.59 C4 N8 C10 C15 39.63 N8 C10 C11 C12 179.69 Flat ? C15 C10 C11 C12 -0.53 Flat ? N8 C10 C15 C14 -179.99 Flat ? C11 C10 C15 C14 0.23 Flat ? C10 C11 C12 C13 0.53 Flat ? C10 C11 C12 N16 -179.72 Flat ? C11 C12 C13 C14 -0.24 Flat ? N16 C12 C13 C14 -179.99 Flat ? C11 C12 N16 C18 36.99 C13 C12 N16 C18 -143.27 C12 C13 C14 C15 -0.07 Flat ? C13 C14 C15 C10 0.07 Flat ? C12 N16 C18 O19 4.07 Flat ? C12 N16 C18 N20 -176.02 Flat ? N16 C18 N20 C21 179.99 Flat ? N16 C18 N20 C24 -0.23 Flat ? O19 C18 N20 C21 -0.11 Flat ? O19 C18 N20 C24 179.68 Flat ? C18 N20 C21 C22 -178.92 Flat ? C24 N20 C21 C22 1.26 Flat ? C18 N20 C24 C23 155.76 C21 N20 C24 C23 -24.42 N20 C21 C22 C23 22.20 C21 C22 C23 C24 -35.67 C22 C23 C24 N20 37.27 C2 N25 C27 C28 -179.98 Flat ? N25 C27 C28 C33 -179.98 Flat ? C27 C28 C33 N29 -179.99 Flat ? C33 N29 C31 O32 -0.05 Flat ? C33 N29 C31 C34 179.99 Flat ? C31 N29 C33 C28 180.00 Flat ? N29 C31 C34 C35 59.94 N29 C31 C34 C36 -60.01 N29 C31 C34 C37 180.00 Flat ? O32 C31 C34 C35 -120.02 O32 C31 C34 C36 120.03 O32 C31 C34 C37 0.04 Flat ? C31 C34 C37 O38 -0.06 Flat ? C31 C34 C37 N39 -179.98 Flat ? C35 C34 C37 O38 119.98 C35 C34 C37 N39 -59.94 C36 C34 C37 O38 -120.05 C36 C34 C37 N39 60.03 Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C1 C2 C6 BR7 0.26 C2 C1 N3 N25 0.12 C4 N3 N5 N8 0.00 C10 N8 C11 C15 0.13 C12 C11 C13 N16 -0.15 C18 N16 O19 N20 -0.06 N20 C18 C21 C24 -0.12 C31 N29 O32 C34 0.02 --- Atom with 4 or more non-H neighbours --- C34 C31 C35 C36 35.40 C34 C35 C36 C37 -35.06 C34 C36 C37 C31 35.15 C34 C37 C31 C35 -35.44 C37 C34 O38 N39 0.05 Number of possible flat planes : ( 54) Looking for more planes ... Number of possible flat planes : ( 69) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -1.830E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.721E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.031E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.428E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.924E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.991E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.428E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.061E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.003E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.498E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.642E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.403E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.571E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.271E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.254E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.612E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.752E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.991E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.061E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.948E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.465E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.727E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.427E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.031E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.122E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.854E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.474E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.375E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.283E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.482E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.180E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.407E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.127E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.444E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.403E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.538E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.571E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.099E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.641E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.750E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.184E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.542E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.496E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.403E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.061E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.425E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.861E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.533E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.908E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.423E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.528E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.359E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.849E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.866E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.474E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.176E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.168E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.538E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.147E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.058E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.184E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.428E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.638E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.149E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.188E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.524E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.571E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.078E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.975E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.484E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.980E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.484E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.217E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.005E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.428E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.090E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.159E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.805E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.315E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.555E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.972E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.271E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.187E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.859E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.120E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.486E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.129E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.315E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.770E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.361E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.847E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.859E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.361E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.613E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.782E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.111E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.859E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.164E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.513E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.596E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.268E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.493E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.861E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.432E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.783E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.432E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.044E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.535E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.714E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.153E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.091E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.153E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.448E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.090E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.877E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.153E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.376E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.716E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.861E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.886E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.643E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.618E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.828E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.846E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.378E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.924E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.847E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.219E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.478E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.288E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.450E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.468E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.406E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.132E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.163E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.562E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.142E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.960E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.027E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.915E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.162E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.383E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.027E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.908E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.257E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.438E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.619E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.049E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.383E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.719E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.163E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.042E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.211E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.403E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.619E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.648E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.492E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.418E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.049E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.423E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.408E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.388E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.850E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.492E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.580E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.383E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.658E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.032E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.194E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.850E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.767E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.815E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.383E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.525E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.949E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.850E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.492E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.029E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.383E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.830E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.197E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.612E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.380E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.403E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.952E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.731E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.069E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.003E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.127E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.348E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.316E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.052E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.300E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.061E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.501E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.484E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.186E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.103E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.118E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.153E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.027E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.408E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.915E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.711E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.257E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.383E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.144E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.949E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.064E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.975E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.144E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.767E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.621E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.519E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.579E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.200E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.286E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.031E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.407E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.403E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.300E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.110E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.061E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.658E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.428E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.296E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.197E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.727E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.948E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.058E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.650E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.428E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.061E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.041E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.799E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.975E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.805E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.315E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.555E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.596E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.281E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.859E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.187E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.861E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.566E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.157E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.861E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.403E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.359E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.305E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.574E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.388E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.886E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.173E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.168E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.378E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.303E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.325E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.571E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.219E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.277E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.478E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.027E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.960E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.915E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.684E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.619E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.049E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.450E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.468E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.738E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.132E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.386E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.759E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.142E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.820E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.674E-08) Removing non-unique planes ... Plane nr : ( 12) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -2.803E-08) RMSD to least-squares plane (A): ( 0.031) Atom Dist (A) C2 -0.008 N3 0.010 C4 0.025 N8 0.044 C1 -0.006 N25 -0.023 N5 0.021 C10 -0.064 Plane nr : ( 33) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) RMSD to least-squares plane (A): ( 0.026) Atom Dist (A) O19 -0.016 C18 -0.017 N20 -0.010 C24 -0.016 N16 -0.026 C21 0.001 C12 0.050 C22 0.034 Plane nr : ( 48) Nr of atoms : ( 7) RMSD to least-squares plane (A): ( 0.030) Atom Dist (A) C4 0.020 N3 -0.005 N5 0.022 N8 0.045 C2 -0.028 C6 -0.001 C10 -0.052 Plane nr : ( 58) Nr of atoms : ( 7) RMSD to least-squares plane (A): ( 0.029) Atom Dist (A) N8 -0.040 C4 -0.016 C10 0.048 N3 0.017 N5 -0.027 C6 -0.006 C1 0.024 Plane nr : ( 62) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C15 0.000 C10 0.001 C14 -0.001 N8 0.002 C11 -0.005 C13 0.000 C12 0.001 N16 0.002 Plane nr : ( 69) Nr of atoms : ( 19) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C33 -0.001 C28 -0.001 N29 -0.001 C27 -0.001 C31 0.000 N25 -0.002 O32 0.001 C34 -0.001 C2 -0.001 C37 0.000 C1 0.003 N3 0.000 O38 0.002 N39 0.000 C6 -0.002 BR7 0.003 C4 0.000 N5 -0.001 N8 0.002 ------------------- ----- SUMMARY ----- ------------------- Residue type : (LI8) Identifier : ( 4870) Segment ID : ( ) Nr of atoms : ( 35) List of elements (from file) : ( C23 H31 BR N8 O3) Deduced formula : (C23 N8 O3 BR1) Guestimated total nr of Hs : ( 31) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 37) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 37) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 51) Nr of dihedrals found : ( 62) Nr of atoms with impropers : ( 10) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 6)