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 MFP ((2-BROMO-4-METHYLPHENYL)(6-((4-(((2R)-3- (DIMETHYLAMINO)-2- HYDROXYPROPYL)OXY)PHENYL) AMINO)PYRIMIDIN-4-YL)AMINO)ACETONITRILE) > (REMARK MFP Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK MFP Extracted from PDB file pdb1h07.ent) > (REMARK MFP Formula C24 H27 BR N6 O2) Formula : (MFP C24 H27 BR N6 O2) > (REMARK MFP Nr of non-hydrogen atoms 33) > (REMARK MFP Eigen-values covariance X/Y/Z 553.3 184.3 28.0) > (REMARK MFP Residue type MFP) > (REMARK MFP Residue name 5134) > (REMARK MFP Original residue name (for O) $A301) > (REMARK MFP RESOLUTION. 1.85 ANGSTROMS.) > (REMARK MFP occurs in 0 other PDB entries) > (REMARK MFP) Using residue : (MFP) Identifier : ( 5134) Segment ID : ( ) Using formula : ( C24 H27 BR N6 O2) Element ? | C| Carbon | 6 24 Element ? | H| Hydrogen | 1 27 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 6 Element ? | O| Oxygen | 8 2 Atom # 1 = C22 @ 0.298 1.269 3.403 1.00 20.00 Atom # 2 = C1 @ 1.578 0.289 -1.242 1.00 20.00 Atom # 3 = C5 @ -0.270 -0.701 -0.289 1.00 20.00 Atom # 4 = C4 @ -0.686 -1.117 -1.551 1.00 20.00 Atom # 5 = C3 @ 0.102 -0.785 -2.647 1.00 20.00 Atom # 6 = C11 @ 2.117 -0.164 -7.188 1.00 20.00 Atom # 7 = C10 @ 1.106 0.687 -6.782 1.00 20.00 Atom # 8 = C9 @ 0.309 0.352 -5.704 1.00 20.00 Atom # 9 = C8 @ 0.532 -0.837 -5.021 1.00 20.00 Atom # 10 = C12 @ 2.336 -1.352 -6.513 1.00 20.00 Atom # 11 = C17 @ -2.650 -1.165 -3.647 1.00 20.00 Atom # 12 = C16 @ -1.498 -1.945 -4.128 1.00 20.00 Atom # 13 = C13 @ 1.547 -1.690 -5.432 1.00 20.00 Atom # 14 = C15 @ 2.980 0.200 -8.368 1.00 20.00 Atom # 15 = C20 @ -0.654 -0.491 2.084 1.00 20.00 Atom # 16 = N2 @ 1.219 -0.085 -2.452 1.00 20.00 Atom # 17 = N6 @ 0.856 0.000 -0.179 1.00 20.00 Atom # 18 = N7 @ -0.268 -1.176 -3.926 1.00 20.00 Atom # 19 = BR @ -1.071 1.518 -5.149 1.00 20.00 Atom # 20 = N18 @ -3.539 -0.562 -3.276 1.00 20.00 Atom # 21 = N19 @ -1.022 -1.006 0.835 1.00 20.00 Atom # 22 = C21 @ -0.064 0.762 2.171 1.00 20.00 Atom # 23 = C23 @ 0.073 0.527 4.553 1.00 20.00 Atom # 24 = C24 @ -0.511 -0.727 4.466 1.00 20.00 Atom # 25 = C25 @ -0.879 -1.234 3.235 1.00 20.00 Atom # 26 = O26 @ 0.431 1.027 5.766 1.00 20.00 Atom # 27 = C27 @ 0.075 0.043 6.740 1.00 20.00 Atom # 28 = C28 @ 0.453 0.547 8.134 1.00 20.00 Atom # 29 = C29 @ 0.073 -0.506 9.177 1.00 20.00 Atom # 30 = N30 @ 0.410 -0.011 10.518 1.00 20.00 Atom # 31 = C31 @ -0.615 0.977 10.874 1.00 20.00 Atom # 32 = C32 @ 0.243 -1.143 11.440 1.00 20.00 Atom # 33 = O33 @ 1.861 0.785 8.190 1.00 20.00 > (REMARK MFP ENDHET) Nr of atoms read : ( 33) Nr of extra examples : ( 0) Expected formula : ( C24 H27 BR N6 O2) Observed formula : (C24 N6 O2 BR1) Element | H| Expected 27 | Observed 0 Element | C| Expected 24 | Observed 24 Element | N| Expected 6 | Observed 6 Element | O| Expected 2 | Observed 2 Element |BR| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C22 - C21 = 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 C22 - 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 C1 - N2 = 1.316 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 C1 - N6 = 1.317 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 C5 - C4 = 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 C5 - N6 = 1.331 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 C5 - N19 = 1.386 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond C4 - C3 = 1.390 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 - N2 = 1.333 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 C3 - N7 = 1.388 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond C11 - C10 = 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 C11 - C12 = 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 C11 - C15 = 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 C10 - C9 = 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 C9 - C8 = 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 C9 - BR = 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 C8 - C13 = 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 C8 - N7 = 1.398 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C12 - C13 = 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 - C16 = 1.472 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 C17 - N18 = 1.136 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.16 (devn. 0.02) For: C-N triple Bond C16 - N7 = 1.465 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.48 (devn. 0.02) For: C-N single; range 1.472-1.479 Bond C20 - N19 = 1.400 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C20 - C21 = 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 C20 - C25 = 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 C23 - C24 = 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 C23 - O26 = 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 C24 - C25 = 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 O26 - C27 = 1.430 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 C28 - C29 = 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 - O33 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C29 - N30 = 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 N30 - C31 = 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 N30 - C32 = 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 Nr of bonds found : ( 35) 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 C22 Nbrs: 2 ~Hs: 1 Carbon C1 Nbrs: 2 ~Hs: 1 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C4 Nbrs: 2 ~Hs: 1 Carbon C3 Nbrs: 3 ~Hs: 0 Carbon C11 Nbrs: 3 ~Hs: 0 Carbon C10 Nbrs: 2 ~Hs: 1 Carbon C9 Nbrs: 3 ~Hs: 0 Carbon C8 Nbrs: 3 ~Hs: 0 Carbon C12 Nbrs: 2 ~Hs: 1 Carbon C17 Nbrs: 2 ~Hs: 1 Carbon C16 Nbrs: 2 ~Hs: 1 Carbon C13 Nbrs: 2 ~Hs: 1 Carbon C15 Nbrs: 1 ~Hs: 3 Carbon C20 Nbrs: 3 ~Hs: 0 Nitrogen N2 Nbrs: 2 ~Hs: 1 Nitrogen N6 Nbrs: 2 ~Hs: 1 Nitrogen N7 Nbrs: 3 ~Hs: 0 Nitrogen N18 Nbrs: 1 ~Hs: 0 Nitrogen N19 Nbrs: 2 ~Hs: 1 Carbon C21 Nbrs: 2 ~Hs: 1 Carbon C23 Nbrs: 3 ~Hs: 0 Carbon C24 Nbrs: 2 ~Hs: 1 Carbon C25 Nbrs: 2 ~Hs: 1 Oxygen O26 Nbrs: 2 ~Hs: 0 Carbon C27 Nbrs: 2 ~Hs: 2 Carbon C28 Nbrs: 3 ~Hs: 1 Carbon C29 Nbrs: 2 ~Hs: 2 Nitrogen N30 Nbrs: 3 ~Hs: 0 Carbon C31 Nbrs: 1 ~Hs: 3 Carbon C32 Nbrs: 1 ~Hs: 3 Oxygen O33 Nbrs: 1 ~Hs: 1 Est. total nr of hydrogens : ( 29) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C21 C22 C23 120.06 N2 C1 N6 122.01 C4 C5 N6 119.01 C4 C5 N19 120.47 N6 C5 N19 120.52 C5 C4 C3 118.29 C4 C3 N2 119.03 C4 C3 N7 120.55 N2 C3 N7 120.42 C10 C11 C12 120.06 C10 C11 C15 120.01 C12 C11 C15 119.92 C11 C10 C9 120.11 C10 C9 C8 119.90 C10 C9 BR 120.04 C8 C9 BR 120.06 C9 C8 C13 119.85 C9 C8 N7 120.05 C13 C8 N7 120.09 C11 C12 C13 120.12 C16 C17 N18 179.95 C17 C16 N7 109.51 C8 C13 C12 119.96 N19 C20 C21 119.98 N19 C20 C25 120.01 C21 C20 C25 120.01 C1 N2 C3 120.82 C1 N6 C5 120.84 C3 N7 C8 120.07 C3 N7 C16 119.93 C8 N7 C16 120.00 C5 N19 C20 119.98 C22 C21 C20 119.94 C22 C23 C24 120.02 C22 C23 O26 120.01 C24 C23 O26 119.97 C23 C24 C25 120.02 C20 C25 C24 119.95 C23 O26 C27 106.80 O26 C27 C28 109.42 C27 C28 C29 109.46 C27 C28 O33 109.51 C29 C28 O33 109.43 C28 C29 N30 109.48 C29 N30 C31 106.75 C29 N30 C32 106.69 C31 N30 C32 106.68 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C23 C22 C21 C20 0.03 Flat ? C21 C22 C23 C24 0.25 Flat ? C21 C22 C23 O26 179.95 Flat ? N6 C1 N2 C3 -0.39 Flat ? N2 C1 N6 C5 0.69 Flat ? N6 C5 C4 C3 0.31 Flat ? N19 C5 C4 C3 179.93 Flat ? C4 C5 N6 C1 -0.63 Flat ? N19 C5 N6 C1 179.74 Flat ? C4 C5 N19 C20 -174.78 Flat ? N6 C5 N19 C20 4.84 Flat ? C5 C4 C3 N2 -0.03 Flat ? C5 C4 C3 N7 179.98 Flat ? C4 C3 N2 C1 0.06 Flat ? N7 C3 N2 C1 -179.94 Flat ? C4 C3 N7 C8 -179.98 Flat ? C4 C3 N7 C16 0.00 Flat ? N2 C3 N7 C8 0.02 Flat ? N2 C3 N7 C16 -179.99 Flat ? C12 C11 C10 C9 -0.20 Flat ? C15 C11 C10 C9 179.68 Flat ? C10 C11 C12 C13 -0.07 Flat ? C15 C11 C12 C13 -179.95 Flat ? C11 C10 C9 C8 0.53 Flat ? C11 C10 C9 BR 179.91 Flat ? C10 C9 C8 C13 -0.60 Flat ? C10 C9 C8 N7 179.68 Flat ? BR C9 C8 C13 -179.98 Flat ? BR C9 C8 N7 0.30 Flat ? C9 C8 C13 C12 0.33 Flat ? N7 C8 C13 C12 -179.95 Flat ? C9 C8 N7 C3 -90.29 C9 C8 N7 C16 89.72 C13 C8 N7 C3 89.99 C13 C8 N7 C16 -89.99 C11 C12 C13 C8 0.00 Flat ? N18 C17 C16 N7 38.94 C17 C16 N7 C3 60.00 C17 C16 N7 C8 -120.02 C21 C20 N19 C5 33.14 C25 C20 N19 C5 -146.84 N19 C20 C21 C22 179.98 Flat ? C25 C20 C21 C22 -0.04 Flat ? N19 C20 C25 C24 179.76 Flat ? C21 C20 C25 C24 -0.22 Flat ? C22 C23 C24 C25 -0.52 Flat ? O26 C23 C24 C25 179.79 Flat ? C22 C23 O26 C27 179.98 Flat ? C24 C23 O26 C27 -0.32 Flat ? C23 C24 C25 C20 0.50 Flat ? C23 O26 C27 C28 -179.98 Flat ? O26 C27 C28 C29 -179.97 Flat ? O26 C27 C28 O33 -60.01 C27 C28 C29 N30 -178.83 Flat ? O33 C28 C29 N30 61.16 C28 C29 N30 C31 75.86 C28 C29 N30 C32 -170.37 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C5 C4 N6 N19 -0.22 C3 C4 N2 N7 0.00 C11 C10 C12 C15 -0.07 C9 C10 C8 BR -0.39 C8 C9 C13 N7 0.16 C20 N19 C21 C25 0.01 N7 C3 C8 C16 -0.01 C23 C22 C24 O26 -0.17 C28 C27 C29 O33 -34.34 N30 C29 C31 C32 -39.14 Number of possible flat planes : ( 53) Looking for more planes ... Number of possible flat planes : ( 69) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -1.949E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.047E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.326E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.548E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.878E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.368E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.779E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.854E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.524E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.117E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.943E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.958E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.792E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.828E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.224E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.017E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.489E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.153E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.158E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.483E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.901E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.749E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.657E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.997E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.135E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.745E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.899E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.247E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.999E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.388E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.457E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.284E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.058E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.759E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.457E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.870E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.098E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.625E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.567E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.151E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.247E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.345E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.466E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.362E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.557E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.634E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.151E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.851E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.017E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.190E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.153E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.714E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.224E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.557E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.168E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.094E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.185E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.349E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.456E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.185E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.164E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.643E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.739E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.408E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.726E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.595E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.225E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.621E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.740E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.812E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.775E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.507E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.701E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.779E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.457E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.775E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.636E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.501E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.573E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.743E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.086E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.916E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.041E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.250E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.448E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.499E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.482E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.050E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.087E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.287E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.999E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.772E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.679E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.550E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.447E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.334E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.588E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.803E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.497E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.171E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.664E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.171E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.891E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.149E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.229E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.624E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.576E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.527E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.247E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.530E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.792E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.773E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.205E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.342E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.368E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.706E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.786E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.104E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.396E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.664E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.398E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.089E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.011E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.386E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.205E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.892E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.874E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.898E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.354E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.573E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.808E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.791E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.423E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.356E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.932E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.573E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.781E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.039E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.508E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.382E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.268E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.870E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.093E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.274E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.636E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.768E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.473E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.171E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.448E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.021E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.159E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.334E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.667E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.149E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.229E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.164E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.887E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.285E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.270E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.878E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.664E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.949E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.321E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.326E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.158E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.851E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.224E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.017E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.489E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.153E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.009E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.766E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.775E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.447E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.636E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.775E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.691E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.096E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.459E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.911E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.577E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.537E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.833E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.224E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.158E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.805E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.190E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.901E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.483E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.158E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.870E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.893E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.891E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.949E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.651E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.232E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.365E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.667E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.386E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.791E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.625E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.377E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.139E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.958E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.232E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.893E-07) Removing non-unique planes ... Plane nr : ( 45) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -1.136E-07) RMSD to least-squares plane (A): ( 0.060) Atom Dist (A) C28 -0.059 C29 0.062 N30 0.057 C32 -0.060 Plane nr : ( 59) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C16 0.000 C17 0.000 N7 0.000 N18 0.000 Plane nr : ( 60) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C13 -0.001 C8 0.001 C12 -0.001 C9 -0.004 N7 0.002 C11 0.001 C10 0.002 BR 0.000 C15 0.000 Plane nr : ( 61) Nr of atoms : ( 10) WARNING - Reset negative RMSD in LSQGJK : ( -2.557E-07) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) N2 0.000 C1 -0.002 C3 0.000 N6 0.004 C4 0.000 N7 0.000 C5 -0.001 C8 0.000 C16 0.001 N19 0.000 Plane nr : ( 62) Nr of atoms : ( 9) RMSD to least-squares plane (A): ( 0.026) Atom Dist (A) N6 -0.015 C1 -0.006 C5 -0.024 N2 0.008 C4 -0.009 N19 -0.039 C3 0.007 C20 0.057 N7 0.021 Plane nr : ( 67) Nr of atoms : ( 12) WARNING - Reset negative RMSD in LSQGJK : ( -5.784E-08) RMSD to least-squares plane (A): ( 0.007) Atom Dist (A) O26 -0.003 C23 -0.001 C27 -0.004 C22 0.002 C24 -0.007 C28 -0.006 C21 0.003 C25 0.000 C29 -0.009 C20 0.003 N30 0.018 N19 0.004 ------------------- ----- SUMMARY ----- ------------------- Residue type : (MFP) Identifier : ( 5134) Segment ID : ( ) Nr of atoms : ( 33) List of elements (from file) : ( C24 H27 BR N6 O2) Deduced formula : (C24 N6 O2 BR1) Guestimated total nr of Hs : ( 29) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 35) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 35) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 47) Nr of dihedrals found : ( 57) Nr of atoms with impropers : ( 10) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 6)