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 442 2-(3,5-DIBROMO-4-(4-HYDROXY-3-(HYDROXY((2- PHENYLETHYL) AMINO)METHYL)PHENOXY)PHENYL)ETHANE-1,1- DIOL; (3,5-DIBROMO-4-(4-HYDROXY-3- PHENETHYLCARBAMOYL- PHENOXY)-PHENYL)-ACETIC ACID) > (REMARK 442 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK 442 Extracted from PDB file pdb1r6g.ent) > (REMARK 442 Formula C23 H23 BR2 N O5) Formula : (442 C23 H23 BR2 N O5) > (REMARK 442 Nr of non-hydrogen atoms 31) > (REMARK 442 Eigen-values covariance X/Y/Z 749.5 54.3 30.0) > (REMARK 442 Residue type 442) > (REMARK 442 Residue name 773) > (REMARK 442 Original residue name (for O) $A500) > (REMARK 442 RESOLUTION. 3.00 ANGSTROMS.) > (REMARK 442 occurs in 0 other PDB entries) > (REMARK 442) Using residue : (442) Identifier : ( 773) Segment ID : ( ) Using formula : ( C23 H23 BR2 N O5) Element ? | C| Carbon | 6 23 Element ? | H| Hydrogen | 1 23 Element ? |BR| Bromine | 35 2 Element ? | N| Nitrogen | 7 1 Element ? | O| Oxygen | 8 5 Atom # 1 = O3 @ 1.173 -0.301 8.516 1.00 20.00 Atom # 2 = C8 @ 0.987 0.188 7.187 1.00 20.00 Atom # 3 = O2 @ 2.209 0.757 6.713 1.00 20.00 Atom # 4 = C7 @ 0.572 -0.964 6.271 1.00 20.00 Atom # 5 = C5 @ 0.375 -0.447 4.870 1.00 20.00 Atom # 6 = C6 @ -0.868 0.004 4.470 1.00 20.00 Atom # 7 = C4 @ 1.437 -0.431 3.984 1.00 20.00 Atom # 8 = C3 @ 1.260 0.042 2.698 1.00 20.00 Atom # 9 = BR2 @ 2.713 0.063 1.488 1.00 20.00 Atom # 10 = C2 @ 0.013 0.502 2.295 1.00 20.00 Atom # 11 = C1 @ -1.050 0.484 3.186 1.00 20.00 Atom # 12 = BR1 @ -2.750 1.110 2.642 1.00 20.00 Atom # 13 = O4 @ -0.164 0.968 1.031 1.00 20.00 Atom # 14 = C11 @ -0.529 -0.095 0.268 1.00 20.00 Atom # 15 = C12 @ -0.788 0.076 -1.083 1.00 20.00 Atom # 16 = C13 @ -1.154 -1.005 -1.860 1.00 20.00 Atom # 17 = C14 @ -1.273 -2.262 -1.285 1.00 20.00 Atom # 18 = C15 @ -1.020 -2.433 0.067 1.00 20.00 Atom # 19 = C16 @ -0.649 -1.353 0.842 1.00 20.00 Atom # 20 = O @ -1.639 -3.326 -2.049 1.00 20.00 Atom # 21 = C17 @ -1.430 -0.819 -3.329 1.00 20.00 Atom # 22 = O1 @ -2.812 -0.512 -3.520 1.00 20.00 Atom # 23 = N28 @ -0.608 0.282 -3.846 1.00 20.00 Atom # 24 = C29 @ -0.335 -0.019 -5.257 1.00 20.00 Atom # 25 = C30 @ 0.521 1.095 -5.861 1.00 20.00 Atom # 26 = C31 @ 0.801 0.785 -7.309 1.00 20.00 Atom # 27 = C36 @ 1.924 0.057 -7.656 1.00 20.00 Atom # 28 = C35 @ 2.178 -0.230 -8.984 1.00 20.00 Atom # 29 = C32 @ -0.061 1.233 -8.291 1.00 20.00 Atom # 30 = C33 @ 0.194 0.949 -9.619 1.00 20.00 Atom # 31 = C34 @ 1.315 0.216 -9.966 1.00 20.00 > (REMARK 442 ENDHET) Nr of atoms read : ( 31) Nr of extra examples : ( 0) Expected formula : ( C23 H23 BR2 N O5) Observed formula : (C23 N1 O5 BR2) Element | H| Expected 23 | Observed 0 Element | C| Expected 23 | Observed 23 Element | N| Expected 1 | Observed 1 Element | O| Expected 5 | Observed 5 Element |BR| Expected 2 | Observed 2 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond O3 - C8 = 1.428 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C8 - O2 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C8 - C7 = 1.529 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 C7 - C5 = 1.506 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C5 - C6 = 1.381 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 C5 - C4 = 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 C6 - C1 = 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 C4 - C3 = 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 C3 - BR2 = 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 C3 - C2 = 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 C2 - C1 = 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 C2 - O4 = 1.359 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.00) For: C-O partial double Bond C1 - BR1 = 1.892 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 O4 - C11 = 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 C11 - C12 = 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 C11 - C16 = 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 = 1.381 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C13 - C14 = 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 C13 - C17 = 1.506 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C14 - C15 = 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 C14 - O = 1.360 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.00) For: C-O partial double Bond C15 - C16 = 1.380 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C17 - O1 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C17 - N28 = 1.468 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 N28 - C29 = 1.468 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 C29 - C30 = 1.529 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 C30 - C31 = 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 C31 - C36 = 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 C31 - C32 = 1.381 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 C36 - C35 = 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 C35 - C34 = 1.381 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 C32 - C33 = 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 C33 - C34 = 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 Nr of bonds found : ( 33) 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 O3 Nbrs: 1 ~Hs: 1 Carbon C8 Nbrs: 3 ~Hs: 1 Oxygen O2 Nbrs: 1 ~Hs: 1 Carbon C7 Nbrs: 2 ~Hs: 2 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C6 Nbrs: 2 ~Hs: 1 Carbon C4 Nbrs: 2 ~Hs: 1 Carbon C3 Nbrs: 3 ~Hs: 0 Carbon C2 Nbrs: 3 ~Hs: 0 Carbon C1 Nbrs: 3 ~Hs: 0 Oxygen O4 Nbrs: 2 ~Hs: 0 Carbon C11 Nbrs: 3 ~Hs: 0 Carbon C12 Nbrs: 2 ~Hs: 1 Carbon C13 Nbrs: 3 ~Hs: 0 Carbon C14 Nbrs: 3 ~Hs: 0 Carbon C15 Nbrs: 2 ~Hs: 1 Carbon C16 Nbrs: 2 ~Hs: 1 Oxygen O Nbrs: 1 ~Hs: 1 Carbon C17 Nbrs: 3 ~Hs: 1 Oxygen O1 Nbrs: 1 ~Hs: 1 Nitrogen N28 Nbrs: 2 ~Hs: 1 Carbon C29 Nbrs: 2 ~Hs: 2 Carbon C30 Nbrs: 2 ~Hs: 2 Carbon C31 Nbrs: 3 ~Hs: 0 Carbon C36 Nbrs: 2 ~Hs: 1 Carbon C35 Nbrs: 2 ~Hs: 1 Carbon C32 Nbrs: 2 ~Hs: 1 Carbon C33 Nbrs: 2 ~Hs: 1 Carbon C34 Nbrs: 2 ~Hs: 1 Est. total nr of hydrogens : ( 23) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- O3 C8 O2 109.49 O3 C8 C7 109.56 O2 C8 C7 109.47 C8 C7 C5 109.52 C7 C5 C6 119.94 C7 C5 C4 119.96 C6 C5 C4 120.11 C5 C6 C1 120.04 C5 C4 C3 120.12 C4 C3 BR2 120.06 C4 C3 C2 119.90 BR2 C3 C2 120.04 C3 C2 C1 119.83 C3 C2 O4 120.03 C1 C2 O4 120.14 C6 C1 C2 120.00 C6 C1 BR1 120.01 C2 C1 BR1 119.98 C2 O4 C11 106.81 O4 C11 C12 120.07 O4 C11 C16 120.01 C12 C11 C16 119.91 C11 C12 C13 120.09 C12 C13 C14 119.93 C12 C13 C17 120.05 C14 C13 C17 120.02 C13 C14 C15 120.03 C13 C14 O 119.94 C15 C14 O 120.04 C14 C15 C16 120.02 C11 C16 C15 120.02 C13 C17 O1 109.52 C13 C17 N28 109.48 O1 C17 N28 109.48 C17 N28 C29 106.78 N28 C29 C30 109.53 C29 C30 C31 109.49 C30 C31 C36 120.02 C30 C31 C32 120.03 C36 C31 C32 119.95 C31 C36 C35 119.98 C36 C35 C34 120.08 C31 C32 C33 120.09 C32 C33 C34 119.96 C35 C34 C33 119.93 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- O3 C8 C7 C5 179.95 Flat ? O2 C8 C7 C5 -59.97 C8 C7 C5 C6 -90.35 C8 C7 C5 C4 89.99 C7 C5 C6 C1 179.74 Flat ? C4 C5 C6 C1 -0.59 Flat ? C7 C5 C4 C3 179.98 Flat ? C6 C5 C4 C3 0.31 Flat ? C5 C6 C1 C2 0.56 Flat ? C5 C6 C1 BR1 -179.67 Flat ? C5 C4 C3 BR2 -179.99 Flat ? C5 C4 C3 C2 0.00 Flat ? C4 C3 C2 C1 -0.02 Flat ? C4 C3 C2 O4 179.99 Flat ? BR2 C3 C2 C1 179.97 Flat ? BR2 C3 C2 O4 -0.02 Flat ? C3 C2 C1 C6 -0.26 Flat ? C3 C2 C1 BR1 179.98 Flat ? O4 C2 C1 C6 179.73 Flat ? O4 C2 C1 BR1 -0.03 Flat ? C3 C2 O4 C11 90.02 C1 C2 O4 C11 -89.97 C2 O4 C11 C12 179.68 Flat ? C2 O4 C11 C16 -0.03 Flat ? O4 C11 C12 C13 179.75 Flat ? C16 C11 C12 C13 -0.55 Flat ? O4 C11 C16 C15 179.99 Flat ? C12 C11 C16 C15 0.29 Flat ? C11 C12 C13 C14 0.52 Flat ? C11 C12 C13 C17 -179.76 Flat ? C12 C13 C14 C15 -0.23 Flat ? C12 C13 C14 O 179.72 Flat ? C17 C13 C14 C15 -179.95 Flat ? C17 C13 C14 O 0.00 Flat ? C12 C13 C17 O1 -89.72 C12 C13 C17 N28 30.32 C14 C13 C17 O1 89.99 C14 C13 C17 N28 -149.96 C13 C14 C15 C16 -0.03 Flat ? O C14 C15 C16 -179.98 Flat ? C14 C15 C16 C11 0.00 Flat ? C13 C17 N28 C29 149.98 O1 C17 N28 C29 -89.95 C17 N28 C29 C30 179.95 Flat ? N28 C29 C30 C31 179.98 Flat ? C29 C30 C31 C36 -90.23 C29 C30 C31 C32 90.05 C30 C31 C36 C35 179.82 Flat ? C32 C31 C36 C35 -0.46 Flat ? C30 C31 C32 C33 -179.97 Flat ? C36 C31 C32 C33 0.32 Flat ? C31 C36 C35 C34 0.36 Flat ? C36 C35 C34 C33 -0.11 Flat ? C31 C32 C33 C34 -0.06 Flat ? C32 C33 C34 C35 -0.04 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C8 O3 O2 C7 -36.11 C5 C7 C6 C4 0.19 C3 C4 BR2 C2 -0.01 C2 C3 C1 O4 0.01 C1 C6 C2 BR1 -0.15 C11 O4 C12 C16 0.17 C13 C12 C14 C17 -0.17 C14 C13 C15 O -0.03 C17 C13 O1 N28 -35.27 C31 C30 C36 C32 0.16 Number of possible flat planes : ( 50) Looking for more planes ... Number of possible flat planes : ( 65) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -1.424E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.557E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.849E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.088E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.536E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.800E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.774E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.263E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.285E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.889E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.836E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.809E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.357E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.200E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.801E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.478E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.849E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.015E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.012E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.285E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.416E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.516E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.437E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.316E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.519E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.557E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.652E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.652E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.164E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.052E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.743E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.587E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.237E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.874E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.164E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.604E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.423E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.752E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.622E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.794E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.752E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.025E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.748E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.406E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.057E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.564E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.623E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.416E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.616E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.529E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.319E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.509E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.178E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.697E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.509E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.273E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.742E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.537E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.777E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.961E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.715E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.134E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.603E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.281E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.407E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.247E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.620E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.606E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.715E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.876E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.401E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.134E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.710E-10) WARNING - Reset negative RMSD in LSQGJK : ( -7.281E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.742E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.293E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.247E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.473E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.113E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.891E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.323E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.043E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.188E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.805E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.231E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.281E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.742E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.879E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.341E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.105E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.313E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.295E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.341E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.569E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.399E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.315E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.691E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.500E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.567E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.443E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.567E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.053E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.798E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.013E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.925E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.674E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.827E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.532E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.350E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.646E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.174E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.519E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.278E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.340E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.316E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.052E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.237E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.652E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.742E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.752E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.794E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.392E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.741E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.538E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.134E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.247E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.348E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.491E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.891E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.443E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.103E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.281E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.742E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.041E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.567E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.423E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.087E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.849E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.584E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.021E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.285E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.924E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.015E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.748E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.406E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.057E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.538E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.157E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.218E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.805E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.043E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.710E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.005E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.190E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.540E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.026E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.700E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.013E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.049E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.500E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.567E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.675E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.316E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.443E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.852E-08) Removing non-unique planes ... Plane nr : ( 51) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C7 0.000 C8 0.000 C5 0.000 O3 0.000 Plane nr : ( 53) Nr of atoms : ( 10) WARNING - Reset negative RMSD in LSQGJK : ( -1.015E-07) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C4 0.001 C5 0.001 C3 0.000 C7 0.001 C6 -0.005 BR2 -0.001 C2 0.000 C1 0.000 O4 0.000 BR1 0.001 Plane nr : ( 57) Nr of atoms : ( 10) WARNING - Reset negative RMSD in LSQGJK : ( -9.540E-08) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C16 0.000 C11 -0.001 C15 0.000 O4 -0.001 C12 0.004 C14 0.000 C2 0.000 C13 -0.001 O 0.000 C17 -0.001 Plane nr : ( 60) Nr of atoms : ( 5) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C30 0.000 C29 0.000 C31 0.000 N28 0.000 C17 0.000 Plane nr : ( 65) Nr of atoms : ( 7) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C34 -0.001 C35 -0.001 C33 0.000 C36 0.003 C32 0.001 C31 -0.001 C30 -0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (442) Identifier : ( 773) Segment ID : ( ) Nr of atoms : ( 31) List of elements (from file) : ( C23 H23 BR2 N O5) Deduced formula : (C23 N1 O5 BR2) 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 : ( 33) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 33) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 45) Nr of dihedrals found : ( 55) Nr of atoms with impropers : ( 10) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 5)