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 IMZ CIS-(4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4- METHOXYPHENYL)- 4,5-DIHYDROIMIDAZOL-1-YL)-(4-(2- HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE) > (REMARK IMZ Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK IMZ Extracted from PDB file pdb1rv1.ent) > (REMARK IMZ Formula C31 H34 BR2 N4 O4) Formula : (IMZ C31 H34 BR2 N4 O4) > (REMARK IMZ Nr of non-hydrogen atoms 41) > (REMARK IMZ Eigen-values covariance X/Y/Z 597.4 132.1 90.3) > (REMARK IMZ Residue type IMZ) > (REMARK IMZ Residue name 4513) > (REMARK IMZ Original residue name (for O) $100) > (REMARK IMZ RESOLUTION. 2.30 ANGSTROMS.) > (REMARK IMZ occurs in 0 other PDB entries) > (REMARK IMZ) Using residue : (IMZ) Identifier : ( 4513) Segment ID : ( ) Using formula : ( C31 H34 BR2 N4 O4) Element ? | C| Carbon | 6 31 Element ? | H| Hydrogen | 1 34 Element ? |BR| Bromine | 35 2 Element ? | N| Nitrogen | 7 4 Element ? | O| Oxygen | 8 4 Atom # 1 = C4 @ -0.088 -0.719 -2.164 1.00 20.00 Atom # 2 = C40 @ -1.550 -0.821 -1.810 1.00 20.00 Atom # 3 = C45 @ -2.507 -0.335 -2.681 1.00 20.00 Atom # 4 = C44 @ -3.847 -0.429 -2.356 1.00 20.00 Atom # 5 = C41 @ -1.932 -1.405 -0.617 1.00 20.00 Atom # 6 = C42 @ -3.272 -1.494 -0.289 1.00 20.00 Atom # 7 = C43 @ -4.231 -1.008 -1.160 1.00 20.00 Atom # 8 = BR43 @ -6.064 -1.136 -0.716 1.00 20.00 Atom # 9 = N3 @ 0.629 -1.929 -1.740 1.00 20.00 Atom # 10 = C2 @ 1.543 -1.626 -0.877 1.00 20.00 Atom # 11 = C20 @ 2.434 -2.632 -0.263 1.00 20.00 Atom # 12 = C26 @ 1.904 -3.828 0.238 1.00 20.00 Atom # 13 = O26 @ 0.570 -4.069 0.156 1.00 20.00 Atom # 14 = C27 @ 0.347 -5.355 0.739 1.00 20.00 Atom # 15 = C28 @ -1.145 -5.689 0.679 1.00 20.00 Atom # 16 = C25 @ 2.745 -4.766 0.811 1.00 20.00 Atom # 17 = C21 @ 3.806 -2.389 -0.171 1.00 20.00 Atom # 18 = C22 @ 4.634 -3.329 0.401 1.00 20.00 Atom # 19 = C23 @ 4.107 -4.519 0.893 1.00 20.00 Atom # 20 = O23 @ 4.930 -5.441 1.456 1.00 20.00 Atom # 21 = C24 @ 6.260 -4.933 1.339 1.00 20.00 Atom # 22 = N1 @ 1.609 -0.284 -0.576 1.00 20.00 Atom # 23 = C10 @ 2.468 0.291 0.289 1.00 20.00 Atom # 24 = O10 @ 2.934 -0.358 1.204 1.00 20.00 Atom # 25 = N10 @ 2.810 1.586 0.138 1.00 20.00 Atom # 26 = C15 @ 3.353 2.364 1.264 1.00 20.00 Atom # 27 = C14 @ 4.619 3.084 0.788 1.00 20.00 Atom # 28 = N13 @ 4.306 3.906 -0.386 1.00 20.00 Atom # 29 = C13 @ 5.551 4.582 -0.772 1.00 20.00 Atom # 30 = C16 @ 5.231 5.739 -1.721 1.00 20.00 Atom # 31 = O17 @ 4.409 6.694 -1.047 1.00 20.00 Atom # 32 = C11 @ 2.660 2.266 -1.159 1.00 20.00 Atom # 33 = C12 @ 3.964 2.993 -1.482 1.00 20.00 Atom # 34 = C5 @ 0.585 0.417 -1.369 1.00 20.00 Atom # 35 = C50 @ -0.412 1.096 -0.466 1.00 20.00 Atom # 36 = C51 @ -1.119 2.195 -0.919 1.00 20.00 Atom # 37 = C52 @ -2.033 2.818 -0.090 1.00 20.00 Atom # 38 = C55 @ -0.624 0.617 0.814 1.00 20.00 Atom # 39 = C54 @ -1.534 1.243 1.645 1.00 20.00 Atom # 40 = C53 @ -2.241 2.342 1.192 1.00 20.00 Atom # 41 = BR53 @ -3.492 3.194 2.325 1.00 20.00 > (REMARK IMZ ENDHET) Nr of atoms read : ( 41) Nr of extra examples : ( 0) Expected formula : ( C31 H34 BR2 N4 O4) Observed formula : (C31 N4 O4 BR2) Element | H| Expected 34 | Observed 0 Element | C| Expected 31 | Observed 31 Element | N| Expected 4 | Observed 4 Element | O| Expected 4 | Observed 4 Element |BR| Expected 2 | Observed 2 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C4 - C40 = 1.508 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 C4 - N3 = 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 C4 - C5 = 1.541 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 C40 - C45 = 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 C40 - C41 = 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 C45 - C44 = 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 C44 - C43 = 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 C41 - C42 = 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 C42 - C43 = 1.384 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C43 - BR43 = 1.890 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 N3 - C2 = 1.293 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.05) For: C-N partial double; range 1.322-1.352 Bond C2 - C20 = 1.477 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.44 (devn. 0.04) For: C-C single shortened; range 1.421-1.46 Bond C2 - N1 = 1.377 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.04) For: C-N partial double; range 1.322-1.352 Bond C20 - C26 = 1.401 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C20 - C21 = 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 C26 - O26 = 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 C26 - C25 = 1.384 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond O26 - C27 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single 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 C25 - C23 = 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 C21 - C22 = 1.377 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 C22 - C23 = 1.391 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C23 - O23 = 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 O23 - C24 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond N1 - C10 = 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 N1 - C5 = 1.473 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 C10 - O10 = 1.215 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 C10 - N10 = 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 N10 - C15 = 1.472 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 N10 - C11 = 1.472 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 C15 - C14 = 1.532 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 C14 - N13 = 1.467 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 N13 - C13 = 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 N13 - C12 = 1.467 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 C13 - C16 = 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 C16 - O17 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C11 - C12 = 1.528 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 C5 - C50 = 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 C50 - C51 = 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 C50 - C55 = 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 C51 - C52 = 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 C52 - C53 = 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 C55 - C54 = 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 C54 - C53 = 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 C53 - BR53 = 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 Nr of bonds found : ( 45) 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 C4 Nbrs: 3 ~Hs: 1 Carbon C40 Nbrs: 3 ~Hs: 0 Carbon C45 Nbrs: 2 ~Hs: 1 Carbon C44 Nbrs: 2 ~Hs: 1 Carbon C41 Nbrs: 2 ~Hs: 1 Carbon C42 Nbrs: 2 ~Hs: 1 Carbon C43 Nbrs: 3 ~Hs: 0 Nitrogen N3 Nbrs: 2 ~Hs: 1 Carbon C2 Nbrs: 3 ~Hs: 0 Carbon C20 Nbrs: 3 ~Hs: 0 Carbon C26 Nbrs: 3 ~Hs: 0 Oxygen O26 Nbrs: 2 ~Hs: 0 Carbon C27 Nbrs: 2 ~Hs: 2 Carbon C28 Nbrs: 1 ~Hs: 3 Carbon C25 Nbrs: 2 ~Hs: 1 Carbon C21 Nbrs: 2 ~Hs: 1 Carbon C22 Nbrs: 2 ~Hs: 1 Carbon C23 Nbrs: 3 ~Hs: 0 Oxygen O23 Nbrs: 2 ~Hs: 0 Carbon C24 Nbrs: 1 ~Hs: 3 Nitrogen N1 Nbrs: 3 ~Hs: 0 Carbon C10 Nbrs: 3 ~Hs: 0 Oxygen O10 Nbrs: 1 ~Hs: 0 Nitrogen N10 Nbrs: 3 ~Hs: 0 Carbon C15 Nbrs: 2 ~Hs: 2 Carbon C14 Nbrs: 2 ~Hs: 2 Nitrogen N13 Nbrs: 3 ~Hs: 0 Carbon C13 Nbrs: 2 ~Hs: 2 Carbon C16 Nbrs: 2 ~Hs: 2 Oxygen O17 Nbrs: 1 ~Hs: 1 Carbon C11 Nbrs: 2 ~Hs: 2 Carbon C12 Nbrs: 2 ~Hs: 2 Carbon C5 Nbrs: 3 ~Hs: 1 Carbon C50 Nbrs: 3 ~Hs: 0 Carbon C51 Nbrs: 2 ~Hs: 1 Carbon C52 Nbrs: 2 ~Hs: 1 Carbon C55 Nbrs: 2 ~Hs: 1 Carbon C54 Nbrs: 2 ~Hs: 1 Carbon C53 Nbrs: 3 ~Hs: 0 Est. total nr of hydrogens : ( 35) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C40 C4 N3 110.47 C40 C4 C5 110.62 N3 C4 C5 104.19 C4 C40 C45 119.97 C4 C40 C41 119.95 C45 C40 C41 120.07 C40 C45 C44 119.95 C45 C44 C43 120.07 C40 C41 C42 119.99 C41 C42 C43 119.99 C44 C43 C42 119.93 C44 C43 BR43 120.04 C42 C43 BR43 120.03 C4 N3 C2 110.16 N3 C2 C20 122.96 N3 C2 N1 114.09 C20 C2 N1 122.95 C2 C20 C26 120.12 C2 C20 C21 120.09 C26 C20 C21 119.79 C20 C26 O26 120.10 C20 C26 C25 119.79 O26 C26 C25 120.11 C26 O26 C27 106.75 O26 C27 C28 109.42 C26 C25 C23 120.04 C20 C21 C22 119.96 C21 C22 C23 120.20 C25 C23 C22 120.23 C25 C23 O23 119.92 C22 C23 O23 119.85 C23 O23 C24 106.79 C2 N1 C10 125.92 C2 N1 C5 108.23 C10 N1 C5 125.85 N1 C10 O10 120.00 N1 C10 N10 119.98 O10 C10 N10 120.02 C10 N10 C15 121.03 C10 N10 C11 121.11 C15 N10 C11 117.86 N10 C15 C14 108.39 C15 C14 N13 109.61 C14 N13 C13 106.71 C14 N13 C12 107.39 C13 N13 C12 106.73 N13 C13 C16 109.50 C13 C16 O17 109.46 N10 C11 C12 108.61 N13 C12 C11 109.71 C4 C5 N1 103.33 C4 C5 C50 110.63 N1 C5 C50 110.60 C5 C50 C51 120.00 C5 C50 C55 120.00 C51 C50 C55 120.00 C50 C51 C52 119.98 C51 C52 C53 120.01 C50 C55 C54 120.03 C55 C54 C53 119.97 C52 C53 C54 120.01 C52 C53 BR53 119.99 C54 C53 BR53 120.00 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- N3 C4 C40 C45 -141.45 N3 C4 C40 C41 38.31 C5 C4 C40 C45 103.72 C5 C4 C40 C41 -76.53 C40 C4 N3 C2 -118.83 C5 C4 N3 C2 0.00 Flat ? C40 C4 C5 N1 118.49 C40 C4 C5 C50 0.09 Flat ? N3 C4 C5 N1 -0.24 Flat ? N3 C4 C5 C50 -118.63 C4 C40 C45 C44 179.99 Flat ? C41 C40 C45 C44 0.23 Flat ? C4 C40 C41 C42 179.73 Flat ? C45 C40 C41 C42 -0.51 Flat ? C40 C45 C44 C43 0.04 Flat ? C45 C44 C43 C42 -0.04 Flat ? C45 C44 C43 BR43 179.99 Flat ? C40 C41 C42 C43 0.52 Flat ? C41 C42 C43 C44 -0.24 Flat ? C41 C42 C43 BR43 179.73 Flat ? C4 N3 C2 C20 180.00 Flat ? C4 N3 C2 N1 0.27 Flat ? N3 C2 C20 C26 -46.25 N3 C2 C20 C21 134.24 N1 C2 C20 C26 133.45 N1 C2 C20 C21 -46.06 N3 C2 N1 C10 179.94 Flat ? N3 C2 N1 C5 -0.43 Flat ? C20 C2 N1 C10 0.22 Flat ? C20 C2 N1 C5 179.84 Flat ? C2 C20 C26 O26 0.27 Flat ? C2 C20 C26 C25 179.96 Flat ? C21 C20 C26 O26 179.78 Flat ? C21 C20 C26 C25 -0.53 Flat ? C2 C20 C21 C22 -179.96 Flat ? C26 C20 C21 C22 0.54 Flat ? C20 C26 O26 C27 179.72 Flat ? C25 C26 O26 C27 0.03 Flat ? C20 C26 C25 C23 0.26 Flat ? O26 C26 C25 C23 179.95 Flat ? C26 O26 C27 C28 179.97 Flat ? C26 C25 C23 C22 0.02 Flat ? C26 C25 C23 O23 179.99 Flat ? C20 C21 C22 C23 -0.26 Flat ? C21 C22 C23 C25 -0.02 Flat ? C21 C22 C23 O23 -179.98 Flat ? C25 C23 O23 C24 177.41 Flat ? C22 C23 O23 C24 -2.63 Flat ? C2 N1 C10 O10 -25.89 C2 N1 C10 N10 154.08 C5 N1 C10 O10 154.55 C5 N1 C10 N10 -25.48 C2 N1 C5 C4 0.39 Flat ? C2 N1 C5 C50 118.81 C10 N1 C5 C4 -179.99 Flat ? C10 N1 C5 C50 -61.57 N1 C10 N10 C15 159.15 N1 C10 N10 C11 -21.20 O10 C10 N10 C15 -20.88 O10 C10 N10 C11 158.77 C10 N10 C15 C14 130.99 C11 N10 C15 C14 -48.68 C10 N10 C11 C12 -131.03 C15 N10 C11 C12 48.63 N10 C15 C14 N13 55.95 C15 C14 N13 C13 179.01 Flat ? C15 C14 N13 C12 -66.85 C14 N13 C13 C16 -164.18 C12 N13 C13 C16 81.23 C14 N13 C12 C11 66.75 C13 N13 C12 C11 -179.13 Flat ? N13 C13 C16 O17 62.15 N10 C11 C12 N13 -55.75 C4 C5 C50 C51 -91.23 C4 C5 C50 C55 88.52 N1 C5 C50 C51 154.90 N1 C5 C50 C55 -25.35 C5 C50 C51 C52 -179.97 Flat ? C55 C50 C51 C52 0.29 Flat ? C5 C50 C55 C54 179.71 Flat ? C51 C50 C55 C54 -0.55 Flat ? C50 C51 C52 C53 -0.03 Flat ? C51 C52 C53 C54 0.03 Flat ? C51 C52 C53 BR53 -179.97 Flat ? C50 C55 C54 C53 0.55 Flat ? C55 C54 C53 C52 -0.29 Flat ? C55 C54 C53 BR53 179.71 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C4 C40 N3 C5 38.35 C40 C4 C45 C41 -0.14 C43 C44 C42 BR43 0.02 C2 N3 C20 N1 0.17 C20 C2 C26 C21 0.28 C26 C20 O26 C25 -0.18 C23 C25 C22 O23 -0.02 N1 C2 C10 C5 -0.25 C10 N1 O10 N10 -0.01 N10 C10 C15 C11 -0.20 N13 C14 C13 C12 -38.66 C5 C4 N1 C50 34.73 C50 C5 C51 C55 -0.15 C53 C52 C54 BR53 0.00 Number of possible flat planes : ( 62) Looking for more planes ... Number of possible flat planes : ( 79) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -2.485E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.485E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.624E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.807E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.774E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.473E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.650E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.934E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.260E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.650E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.898E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.934E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.260E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.473E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.919E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.732E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.711E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.968E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.750E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.288E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.321E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.205E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.999E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.127E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.741E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.485E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.386E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.201E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.386E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.057E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.178E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.861E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.076E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.561E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.410E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.347E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.335E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.070E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.287E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.884E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.162E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.347E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.764E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.341E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.143E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.188E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.680E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.873E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.097E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.200E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.995E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.890E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.542E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.605E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.903E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.100E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.493E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.518E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.569E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.705E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.617E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.106E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.397E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-10) WARNING - Reset negative RMSD in LSQGJK : ( -6.630E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.519E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.515E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.397E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.542E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.097E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.987E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.222E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.445E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.504E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.181E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.641E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.956E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.181E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.396E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.070E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.157E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.255E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.687E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.132E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.065E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.840E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.065E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.805E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.274E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.132E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.291E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.484E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.165E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.394E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.254E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.740E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.881E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.575E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.175E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.765E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.361E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.418E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.408E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.458E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.458E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.141E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.887E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.268E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.820E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.396E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.651E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.396E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.698E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.288E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.983E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.288E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.127E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.594E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.402E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.558E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.633E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.097E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.113E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.097E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.163E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.804E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.476E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.595E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.458E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.604E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.519E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.657E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.473E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.650E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.856E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.919E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.205E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.016E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.587E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.250E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.104E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.304E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.238E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.948E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.589E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.106E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.397E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.910E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.100E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.494E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.570E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.509E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.143E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.188E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.680E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.097E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.565E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.065E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.509E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.690E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.132E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.987E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.308E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.143E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.585E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.881E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.680E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.343E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.686E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.887E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.220E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.396E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.932E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.268E-07) Removing non-unique planes ... Plane nr : ( 2) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C40 0.000 C4 0.001 C5 -0.001 C50 0.000 Plane nr : ( 59) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -1.647E-07) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C10 0.000 N1 0.000 O10 0.000 N10 0.000 Plane nr : ( 60) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) N10 0.002 C10 -0.001 C15 -0.001 C11 -0.001 Plane nr : ( 66) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C42 -0.002 C41 0.003 C43 -0.001 C40 -0.001 C44 0.001 BR43 0.000 C4 -0.001 C45 0.000 Plane nr : ( 67) Nr of atoms : ( 7) WARNING - Reset negative RMSD in LSQGJK : ( -8.587E-08) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) N3 0.002 C4 0.001 C2 -0.001 C5 -0.003 C20 -0.001 N1 0.002 C10 0.001 Plane nr : ( 72) Nr of atoms : ( 12) WARNING - Reset negative RMSD in LSQGJK : ( -2.132E-08) RMSD to least-squares plane (A): ( 0.015) Atom Dist (A) C22 0.013 C21 0.007 C23 0.013 C20 -0.003 C25 0.008 O23 0.019 C2 -0.010 C26 0.003 C24 -0.039 O26 -0.003 C27 -0.001 C28 -0.007 Plane nr : ( 74) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.006) Atom Dist (A) C14 0.006 C15 -0.006 N13 0.006 C13 -0.006 Plane nr : ( 75) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -1.674E-07) RMSD to least-squares plane (A): ( 0.005) Atom Dist (A) C12 0.006 N13 0.005 C11 -0.005 C13 -0.005 Plane nr : ( 79) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -9.397E-08) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C54 -0.002 C55 0.003 C53 -0.001 C50 -0.001 C52 0.001 BR53 0.000 C5 -0.001 C51 0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (IMZ) Identifier : ( 4513) Segment ID : ( ) Nr of atoms : ( 41) List of elements (from file) : ( C31 H34 BR2 N4 O4) Deduced formula : (C31 N4 O4 BR2) Guestimated total nr of Hs : ( 35) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 45) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 45) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 63) Nr of dihedrals found : ( 87) Nr of atoms with impropers : ( 14) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 9)