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 WSK (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3- (DIMETHYLAMINO) PROPAN-2-OL; (S)-WISKOSTATIN) > (REMARK WSK Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK WSK Extracted from PDB file pdb1t84.ent) > (REMARK WSK Formula C17 H18 BR2 N2 O) Formula : (WSK C17 H18 BR2 N2 O) > (REMARK WSK Nr of non-hydrogen atoms 22) > (REMARK WSK Eigen-values covariance X/Y/Z 198.2 107.9 4.5) > (REMARK WSK Residue type WSK) > (REMARK WSK Residue name 7707) > (REMARK WSK Original residue name (for O) $1) > (REMARK WSK RESOLUTION. NOT APPLICABLE.) > (REMARK WSK occurs in 0 other PDB entries) > (REMARK WSK) Using residue : (WSK) Identifier : ( 7707) Segment ID : ( ) Using formula : ( C17 H18 BR2 N2 O) Element ? | C| Carbon | 6 17 Element ? | H| Hydrogen | 1 18 Element ? |BR| Bromine | 35 2 Element ? | N| Nitrogen | 7 2 Element ? | O| Oxygen | 8 1 Atom # 1 = C0 @ -0.030 3.346 -0.101 1.00 20.00 Atom # 2 = N0 @ 1.145 -0.554 -0.864 1.00 20.00 Atom # 3 = O0 @ 2.545 -2.543 0.703 1.00 20.00 Atom # 4 = C1 @ 1.294 3.163 -0.470 1.00 20.00 Atom # 5 = N1 @ 5.385 -2.381 0.755 1.00 20.00 Atom # 6 = C2 @ 1.778 1.902 -0.744 1.00 20.00 Atom # 7 = C3 @ 0.936 0.798 -0.652 1.00 20.00 Atom # 8 = C4 @ -0.404 0.985 -0.279 1.00 20.00 Atom # 9 = C5 @ -0.880 2.264 -0.005 1.00 20.00 Atom # 10 = C6 @ -1.026 -0.352 -0.272 1.00 20.00 Atom # 11 = C7 @ -0.025 -1.260 -0.645 1.00 20.00 Atom # 12 = C8 @ -0.328 -2.616 -0.720 1.00 20.00 Atom # 13 = C9 @ -1.603 -3.055 -0.437 1.00 20.00 Atom # 14 = C10 @ -2.594 -2.156 -0.071 1.00 20.00 Atom # 15 = C11 @ -2.311 -0.808 0.012 1.00 20.00 Atom # 16 = C12 @ 2.421 -1.150 -1.268 1.00 20.00 Atom # 17 = C13 @ 3.229 -1.519 -0.022 1.00 20.00 Atom # 18 = C14 @ 4.610 -2.026 -0.441 1.00 20.00 Atom # 19 = C15 @ 6.589 -3.079 0.286 1.00 20.00 Atom # 20 = C16 @ 5.837 -1.118 1.354 1.00 20.00 Atom # 21 = BR1 @ -4.337 -2.779 0.313 1.00 20.00 Atom # 22 = BR2 @ -0.673 5.086 0.270 1.00 20.00 > (REMARK WSK ENDHET) Nr of atoms read : ( 22) Nr of extra examples : ( 0) Expected formula : ( C17 H18 BR2 N2 O) Observed formula : (C17 N2 O1 BR2) Element | H| Expected 18 | Observed 0 Element | C| Expected 17 | Observed 17 Element | N| Expected 2 | Observed 2 Element | O| Expected 1 | Observed 1 Element |BR| Expected 2 | Observed 2 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C0 - 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 C0 - C5 = 1.379 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 C0 - BR2 = 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 N0 - C3 = 1.384 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 N0 - C7 = 1.384 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 N0 - C12 = 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 O0 - C13 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C1 - C2 = 1.378 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 N1 - C14 = 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 N1 - C15 = 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 N1 - C16 = 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 C2 - C3 = 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 C3 - C4 = 1.403 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 - C5 = 1.392 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C4 - C6 = 1.475 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.44 (devn. 0.03) For: C-C single shortened; range 1.421-1.46 Bond C6 - C7 = 1.402 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 - C11 = 1.393 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.00) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C7 - C8 = 1.391 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 C8 - C9 = 1.378 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C9 - C10 = 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 - C11 = 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 C10 - BR1 = 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 C12 - C13 = 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 C13 - C14 = 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 Nr of bonds found : ( 24) 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 C0 Nbrs: 3 ~Hs: 0 Nitrogen N0 Nbrs: 3 ~Hs: 0 Oxygen O0 Nbrs: 1 ~Hs: 1 Carbon C1 Nbrs: 2 ~Hs: 1 Nitrogen N1 Nbrs: 3 ~Hs: 0 Carbon C2 Nbrs: 2 ~Hs: 1 Carbon C3 Nbrs: 3 ~Hs: 0 Carbon C4 Nbrs: 3 ~Hs: 0 Carbon C5 Nbrs: 2 ~Hs: 1 Carbon C6 Nbrs: 3 ~Hs: 0 Carbon C7 Nbrs: 3 ~Hs: 0 Carbon C8 Nbrs: 2 ~Hs: 1 Carbon C9 Nbrs: 2 ~Hs: 1 Carbon C10 Nbrs: 3 ~Hs: 0 Carbon C11 Nbrs: 2 ~Hs: 1 Carbon C12 Nbrs: 2 ~Hs: 2 Carbon C13 Nbrs: 3 ~Hs: 1 Carbon C14 Nbrs: 2 ~Hs: 2 Carbon C15 Nbrs: 1 ~Hs: 3 Carbon C16 Nbrs: 1 ~Hs: 3 Est. total nr of hydrogens : ( 18) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C1 C0 C5 120.23 C1 C0 BR2 119.88 C5 C0 BR2 119.90 C3 N0 C7 110.26 C3 N0 C12 124.82 C7 N0 C12 124.92 C0 C1 C2 120.60 C14 N1 C15 106.70 C14 N1 C16 106.65 C15 N1 C16 106.65 C1 C2 C3 120.02 N0 C3 C2 132.33 N0 C3 C4 108.36 C2 C3 C4 119.31 C3 C4 C5 120.08 C3 C4 C6 106.45 C5 C4 C6 133.47 C0 C5 C4 119.76 C4 C6 C7 106.55 C4 C6 C11 133.39 C7 C6 C11 120.06 N0 C7 C6 108.38 N0 C7 C8 132.28 C6 C7 C8 119.34 C7 C8 C9 120.06 C8 C9 C10 120.58 C9 C10 C11 120.16 C9 C10 BR1 119.91 C11 C10 BR1 119.92 C6 C11 C10 119.79 N0 C12 C13 109.48 O0 C13 C12 109.46 O0 C13 C14 109.49 C12 C13 C14 109.49 N1 C14 C13 109.48 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C5 C0 C1 C2 -0.05 Flat ? BR2 C0 C1 C2 -179.98 Flat ? C1 C0 C5 C4 0.05 Flat ? BR2 C0 C5 C4 179.98 Flat ? C7 N0 C3 C2 -179.78 Flat ? C7 N0 C3 C4 0.24 Flat ? C12 N0 C3 C2 -0.03 Flat ? C12 N0 C3 C4 179.99 Flat ? C3 N0 C7 C6 -0.36 Flat ? C3 N0 C7 C8 -179.71 Flat ? C12 N0 C7 C6 179.88 Flat ? C12 N0 C7 C8 0.54 Flat ? C3 N0 C12 C13 90.01 C7 N0 C12 C13 -90.27 C0 C1 C2 C3 0.02 Flat ? C15 N1 C14 C13 170.03 Flat ? C16 N1 C14 C13 -76.27 C1 C2 C3 N0 -179.97 Flat ? C1 C2 C3 C4 0.01 Flat ? N0 C3 C4 C5 179.98 Flat ? N0 C3 C4 C6 -0.02 Flat ? C2 C3 C4 C5 -0.01 Flat ? C2 C3 C4 C6 179.99 Flat ? C3 C4 C5 C0 -0.02 Flat ? C6 C4 C5 C0 179.98 Flat ? C3 C4 C6 C7 -0.19 Flat ? C3 C4 C6 C11 179.98 Flat ? C5 C4 C6 C7 179.81 Flat ? C5 C4 C6 C11 -0.02 Flat ? C4 C6 C7 N0 0.34 Flat ? C4 C6 C7 C8 179.78 Flat ? C11 C6 C7 N0 -179.81 Flat ? C11 C6 C7 C8 -0.36 Flat ? C4 C6 C11 C10 -179.99 Flat ? C7 C6 C11 C10 0.20 Flat ? N0 C7 C8 C9 179.66 Flat ? C6 C7 C8 C9 0.38 Flat ? C7 C8 C9 C10 -0.23 Flat ? C8 C9 C10 C11 0.07 Flat ? C8 C9 C10 BR1 179.99 Flat ? C9 C10 C11 C6 -0.05 Flat ? BR1 C10 C11 C6 -179.98 Flat ? N0 C12 C13 O0 64.95 N0 C12 C13 C14 -175.02 Flat ? O0 C13 C14 N1 -59.95 C12 C13 C14 N1 -179.96 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C0 C1 C5 BR2 0.05 N0 C3 C7 C12 -0.13 N1 C14 C15 C16 -39.17 C3 N0 C2 C4 0.01 C4 C3 C5 C6 0.00 C6 C4 C7 C11 0.08 C7 N0 C6 C8 0.31 C10 C9 C11 BR1 -0.05 C13 O0 C12 C14 35.71 Number of possible flat planes : ( 48) Looking for more planes ... Number of possible flat planes : ( 56) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -6.054E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.069E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.387E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.035E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.387E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.034E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.170E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.266E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.972E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.405E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.213E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.362E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.198E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.591E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.848E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.205E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.620E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.069E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.517E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.848E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.205E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.961E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.175E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.377E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.405E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.997E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.721E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.572E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.405E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.223E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.919E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.122E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.742E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.242E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.333E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.281E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.066E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.775E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.398E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.515E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.168E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.969E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.240E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.092E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.050E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.148E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.240E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.375E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.546E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.497E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.758E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.431E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.379E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.640E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.160E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.358E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.856E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.657E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.337E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.007E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.170E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.373E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.213E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.848E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.778E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.421E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.266E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.263E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.231E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.633E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.429E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.358E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.591E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.434E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.692E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.333E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.571E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.058E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.863E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.099E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.599E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.079E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.655E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.444E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.291E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.791E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.571E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.527E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.473E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.218E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.079E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.133E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.596E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.126E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.919E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.009E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.899E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.150E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.035E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.387E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.252E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.974E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.542E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.166E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.432E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.120E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.648E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.558E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.575E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.087E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.034E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.868E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.311E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.387E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.979E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.632E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.419E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.575E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.412E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.894E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.712E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.994E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.512E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.639E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.558E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.384E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.104E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.973E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.683E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.759E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.338E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.788E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.696E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.486E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.267E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.342E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.466E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.990E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.378E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.519E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.399E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.895E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.231E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.479E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.304E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.879E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.967E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.855E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.267E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.969E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.858E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.310E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.926E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.941E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.015E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.248E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.658E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.175E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.412E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.355E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.963E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.470E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.937E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.884E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.425E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.196E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.259E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.447E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.385E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.658E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.905E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.250E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.937E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.295E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.913E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.248E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.378E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.740E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.245E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.809E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.434E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.064E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.658E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.175E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.486E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.245E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.828E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.078E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.812E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.621E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.721E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.533E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.807E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.143E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.464E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.687E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.175E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.361E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.634E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.850E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.666E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.707E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.435E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.858E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.460E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.565E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.625E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.067E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.509E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.385E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.490E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.231E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.254E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.020E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.067E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.980E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.328E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.903E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.903E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.698E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.591E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.848E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.201E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.122E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.607E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.113E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.857E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.766E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.324E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.979E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.921E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.426E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.453E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.224E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.160E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.815E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.868E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.149E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.483E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.604E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.387E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.147E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.683E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.350E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.737E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.363E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.344E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.411E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.328E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.960E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.677E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.594E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.073E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.215E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.533E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.071E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.625E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.067E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.020E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.980E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.382E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.344E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.350E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.333E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.238E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.466E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.205E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.231E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.385E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.421E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.516E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.205E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.175E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.250E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.486E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.905E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.980E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.828E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.189E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.108E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.078E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.961E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.858E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.267E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.412E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.434E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.117E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.884E-07) Removing non-unique planes ... Plane nr : ( 14) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -1.357E-07) RMSD to least-squares plane (A): ( 0.062) Atom Dist (A) C15 0.063 N1 -0.059 C14 -0.064 C13 0.061 Plane nr : ( 41) Nr of atoms : ( 5) WARNING - Reset negative RMSD in LSQGJK : ( -4.903E-08) RMSD to least-squares plane (A): ( 0.028) Atom Dist (A) C12 0.025 C13 0.040 C14 -0.024 N1 -0.008 N0 -0.033 Plane nr : ( 54) Nr of atoms : ( 16) WARNING - Reset negative RMSD in LSQGJK : ( -4.853E-08) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C11 -0.001 C6 0.000 C10 -0.001 C4 0.000 C7 0.004 C9 0.000 BR1 -0.001 C3 0.000 C5 0.000 N0 -0.001 C8 0.000 C2 0.000 C0 0.000 C12 -0.001 C1 0.000 BR2 0.000 ------------------- ----- SUMMARY ----- ------------------- Residue type : (WSK) Identifier : ( 7707) Segment ID : ( ) Nr of atoms : ( 22) List of elements (from file) : ( C17 H18 BR2 N2 O) Deduced formula : (C17 N2 O1 BR2) Guestimated total nr of Hs : ( 18) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 24) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 24) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 35) Nr of dihedrals found : ( 46) Nr of atoms with impropers : ( 9) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 3)