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 BYP (2R)-1-(4-((4-ANILINO-5-BROMOPYRIMIDIN-2-YL) AMINO)PHENOXY)- 3-(DIMETHYLAMINO)PROPAN-2-OL) > (REMARK BYP Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK BYP Extracted from PDB file pdb1h08.ent) > (REMARK BYP Formula C21 H24 BR N5 O2) Formula : (BYP C21 H24 BR N5 O2) > (REMARK BYP Nr of non-hydrogen atoms 29) > (REMARK BYP Eigen-values covariance X/Y/Z 561.2 137.5 7.4) > (REMARK BYP Residue type BYP) > (REMARK BYP Residue name 2204) > (REMARK BYP Original residue name (for O) $A299) > (REMARK BYP RESOLUTION. 1.80 ANGSTROMS.) > (REMARK BYP occurs in 0 other PDB entries) > (REMARK BYP) Using residue : (BYP) Identifier : ( 2204) Segment ID : ( ) Using formula : ( C21 H24 BR N5 O2) Element ? | C| Carbon | 6 21 Element ? | H| Hydrogen | 1 24 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 5 Element ? | O| Oxygen | 8 2 Atom # 1 = C22 @ 0.142 -0.056 5.625 1.00 20.00 Atom # 2 = N1 @ -1.094 -0.026 -1.186 1.00 20.00 Atom # 3 = C2 @ -1.978 0.091 -2.166 1.00 20.00 Atom # 4 = C6 @ 0.201 -0.123 -1.446 1.00 20.00 Atom # 5 = C4 @ -0.165 0.010 -3.718 1.00 20.00 Atom # 6 = C3 @ -1.537 0.114 -3.476 1.00 20.00 Atom # 7 = N5 @ 0.665 -0.100 -2.687 1.00 20.00 Atom # 8 = C11 @ 4.432 0.072 -5.694 1.00 20.00 Atom # 9 = C10 @ 3.593 -0.578 -6.580 1.00 20.00 Atom # 10 = C9 @ 2.230 -0.594 -6.358 1.00 20.00 Atom # 11 = C8 @ 1.702 0.043 -5.244 1.00 20.00 Atom # 12 = C12 @ 3.909 0.709 -4.583 1.00 20.00 Atom # 13 = C17 @ -1.028 -1.186 2.458 1.00 20.00 Atom # 14 = C16 @ -0.559 -1.064 1.165 1.00 20.00 Atom # 15 = C13 @ 2.547 0.701 -4.358 1.00 20.00 Atom # 16 = C15 @ 0.617 -0.370 0.916 1.00 20.00 Atom # 17 = C18 @ -0.324 -0.617 3.508 1.00 20.00 Atom # 18 = C19 @ 0.848 0.080 3.261 1.00 20.00 Atom # 19 = C20 @ 1.321 0.199 1.969 1.00 20.00 Atom # 20 = O21 @ -0.787 -0.738 4.781 1.00 20.00 Atom # 21 = N7 @ 0.323 0.029 -5.016 1.00 20.00 Atom # 22 = N14 @ 1.093 -0.245 -0.394 1.00 20.00 Atom # 23 = BR @ -2.762 0.282 -4.906 1.00 20.00 Atom # 24 = C23 @ -0.321 -0.154 7.080 1.00 20.00 Atom # 25 = C24 @ 0.673 0.574 7.984 1.00 20.00 Atom # 26 = N25 @ 0.258 0.432 9.385 1.00 20.00 Atom # 27 = C26 @ 0.618 -0.931 9.796 1.00 20.00 Atom # 28 = C27 @ 1.099 1.345 10.170 1.00 20.00 Atom # 29 = O28 @ -1.612 0.445 7.210 1.00 20.00 > (REMARK BYP ENDHET) Nr of atoms read : ( 29) Nr of extra examples : ( 0) Expected formula : ( C21 H24 BR N5 O2) Observed formula : (C21 N5 O2 BR1) Element | H| Expected 24 | Observed 0 Element | C| Expected 21 | Observed 21 Element | N| Expected 5 | Observed 5 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 - O21 = 1.428 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C22 - C23 = 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 N1 - C2 = 1.325 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond N1 - C6 = 1.324 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond C2 - 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 C6 - N5 = 1.325 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.01) For: C-N partial double; range 1.322-1.352 Bond C6 - N14 = 1.385 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 C4 - C3 = 1.397 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C4 - N5 = 1.328 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 C4 - N7 = 1.387 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.04) For: C-N aromatic Bond C3 - 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 C11 - C10 = 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 C11 - C12 = 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 C10 - C9 = 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 C9 - C8 = 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 - C13 = 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 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 = 1.381 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 C17 - C18 = 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 C16 - C15 = 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 C15 - C20 = 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 C15 - N14 = 1.399 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.43 (devn. 0.03) For: C-N aromatic Bond C18 - C19 = 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 C18 - O21 = 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 C19 - C20 = 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 C23 - C24 = 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 C23 - O28 = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C24 - N25 = 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 N25 - C26 = 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 N25 - C27 = 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 : ( 31) 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: 2 Nitrogen N1 Nbrs: 2 ~Hs: 1 Carbon C2 Nbrs: 2 ~Hs: 1 Carbon C6 Nbrs: 3 ~Hs: 0 Carbon C4 Nbrs: 3 ~Hs: 0 Carbon C3 Nbrs: 3 ~Hs: 0 Nitrogen N5 Nbrs: 2 ~Hs: 1 Carbon C11 Nbrs: 2 ~Hs: 1 Carbon C10 Nbrs: 2 ~Hs: 1 Carbon C9 Nbrs: 2 ~Hs: 1 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: 3 ~Hs: 0 Carbon C18 Nbrs: 3 ~Hs: 0 Carbon C19 Nbrs: 2 ~Hs: 1 Carbon C20 Nbrs: 2 ~Hs: 1 Oxygen O21 Nbrs: 2 ~Hs: 0 Nitrogen N7 Nbrs: 2 ~Hs: 1 Nitrogen N14 Nbrs: 2 ~Hs: 1 Carbon C23 Nbrs: 3 ~Hs: 1 Carbon C24 Nbrs: 2 ~Hs: 2 Nitrogen N25 Nbrs: 3 ~Hs: 0 Carbon C26 Nbrs: 1 ~Hs: 3 Carbon C27 Nbrs: 1 ~Hs: 3 Oxygen O28 Nbrs: 1 ~Hs: 1 Est. total nr of hydrogens : ( 26) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- O21 C22 C23 109.54 C2 N1 C6 120.91 N1 C2 C3 119.31 N1 C6 N5 121.67 N1 C6 N14 119.16 N5 C6 N14 119.18 C3 C4 N5 119.04 C3 C4 N7 120.44 N5 C4 N7 120.52 C2 C3 C4 118.44 C2 C3 BR 120.77 C4 C3 BR 120.79 C6 N5 C4 120.64 C10 C11 C12 120.12 C11 C10 C9 120.09 C10 C9 C8 119.95 C9 C8 C13 119.85 C9 C8 N7 120.11 C13 C8 N7 120.03 C11 C12 C13 120.08 C16 C17 C18 120.03 C17 C16 C15 120.00 C8 C13 C12 119.91 C16 C15 C20 119.89 C16 C15 N14 120.05 C20 C15 N14 120.05 C17 C18 C19 120.06 C17 C18 O21 119.97 C19 C18 O21 119.97 C18 C19 C20 119.98 C15 C20 C19 120.03 C22 O21 C18 106.81 C4 N7 C8 120.00 C6 N14 C15 120.00 C22 C23 C24 109.59 C22 C23 O28 109.45 C24 C23 O28 109.52 C23 C24 N25 109.55 C24 N25 C26 106.71 C24 N25 C27 106.74 C26 N25 C27 106.68 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C23 C22 O21 C18 -179.98 Flat ? O21 C22 C23 C24 179.94 Flat ? O21 C22 C23 O28 -59.95 C6 N1 C2 C3 -0.12 Flat ? C2 N1 C6 N5 0.37 Flat ? C2 N1 C6 N14 -179.94 Flat ? N1 C2 C3 C4 0.10 Flat ? N1 C2 C3 BR -179.91 Flat ? N1 C6 N5 C4 -0.62 Flat ? N14 C6 N5 C4 179.70 Flat ? N1 C6 N14 C15 5.01 Flat ? N5 C6 N14 C15 -175.31 Flat ? N5 C4 C3 C2 -0.34 Flat ? N5 C4 C3 BR 179.67 Flat ? N7 C4 C3 C2 -179.98 Flat ? N7 C4 C3 BR 0.03 Flat ? C3 C4 N5 C6 0.59 Flat ? N7 C4 N5 C6 -179.77 Flat ? C3 C4 N7 C8 174.37 Flat ? N5 C4 N7 C8 -5.26 Flat ? C12 C11 C10 C9 -0.04 Flat ? C10 C11 C12 C13 -0.20 Flat ? C11 C10 C9 C8 -0.01 Flat ? C10 C9 C8 C13 0.31 Flat ? C10 C9 C8 N7 180.00 Flat ? C9 C8 C13 C12 -0.55 Flat ? N7 C8 C13 C12 179.76 Flat ? C9 C8 N7 C4 146.98 C13 C8 N7 C4 -33.33 C11 C12 C13 C8 0.50 Flat ? C18 C17 C16 C15 -0.08 Flat ? C16 C17 C18 C19 0.29 Flat ? C16 C17 C18 O21 -180.00 Flat ? C17 C16 C15 C20 0.09 Flat ? C17 C16 C15 N14 -179.96 Flat ? C16 C15 C20 C19 -0.32 Flat ? N14 C15 C20 C19 179.74 Flat ? C16 C15 N14 C6 34.76 C20 C15 N14 C6 -145.30 C17 C18 C19 C20 -0.52 Flat ? O21 C18 C19 C20 179.77 Flat ? C17 C18 O21 C22 -179.96 Flat ? C19 C18 O21 C22 -0.25 Flat ? C18 C19 C20 C15 0.53 Flat ? C22 C23 C24 N25 -177.66 Flat ? O28 C23 C24 N25 62.26 C23 C24 N25 C26 76.33 C23 C24 N25 C27 -169.89 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C6 N1 N5 N14 -0.19 C4 C3 N5 N7 0.21 C3 C2 C4 BR -0.01 C8 C9 C13 N7 -0.18 C15 C16 C20 N14 -0.03 C18 C17 C19 O21 -0.16 C23 C22 C24 O28 -34.31 N25 C24 C26 C27 -39.10 Number of possible flat planes : ( 47) Looking for more planes ... Number of possible flat planes : ( 64) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -8.692E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.356E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.799E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.858E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.676E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.837E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.471E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.293E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.954E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.377E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.184E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.590E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.049E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.790E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.775E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.054E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.715E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.735E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.296E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.268E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.655E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.335E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.778E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.894E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.448E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.273E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.426E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.447E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.313E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.735E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.571E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.435E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.690E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.735E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.961E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.690E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.344E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.095E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.319E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.597E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.655E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.597E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.401E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.954E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.353E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.641E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.247E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.655E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.650E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.227E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.204E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.167E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.568E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.353E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.834E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.273E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.817E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.512E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.447E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.112E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.886E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.742E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.358E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.728E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.055E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.219E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.020E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.219E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.424E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.043E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.327E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.621E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.716E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.389E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.578E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.735E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.694E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.977E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.139E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.365E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.863E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.202E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.567E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.402E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.131E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.873E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.237E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.225E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.402E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.202E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.463E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.716E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.402E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.463E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.783E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.567E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.735E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.872E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.491E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.593E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.716E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.868E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.402E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.620E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.578E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.365E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.872E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.662E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.206E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.152E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.676E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.936E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.847E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.017E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.033E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.716E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.837E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.701E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.004E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.144E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.797E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.043E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.740E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.616E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.841E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.692E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.418E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.586E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.078E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.720E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.655E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.810E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.221E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.778E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.212E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.256E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.238E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.107E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.873E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.402E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.505E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.299E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.320E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.578E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.735E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.872E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.692E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.356E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.799E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.858E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.377E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.184E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.643E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.760E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.184E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.643E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.377E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.447E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.273E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.816E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.219E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.043E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.764E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.835E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.407E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.043E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.909E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.389E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.623E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.716E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.389E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.402E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.897E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.300E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.973E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.735E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.868E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.136E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.876E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.255E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.225E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.837E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.356E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.662E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.858E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.043E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.720E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.650E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.690E-09) Removing non-unique planes ... Plane nr : ( 4) Nr of atoms : ( 10) WARNING - Reset negative RMSD in LSQGJK : ( -4.055E-07) RMSD to least-squares plane (A): ( 0.025) Atom Dist (A) C2 0.012 N1 0.023 C6 0.020 N5 0.012 C3 -0.001 N14 0.031 C4 -0.004 BR -0.015 C15 -0.060 N7 -0.017 Plane nr : ( 19) Nr of atoms : ( 10) WARNING - Reset negative RMSD in LSQGJK : ( -1.760E-07) RMSD to least-squares plane (A): ( 0.025) Atom Dist (A) N5 -0.018 C4 -0.023 N7 -0.043 C8 0.054 C6 -0.004 C3 -0.001 N1 0.018 N14 -0.005 C2 0.019 BR 0.003 Plane nr : ( 41) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -4.494E-08) RMSD to least-squares plane (A): ( 0.063) Atom Dist (A) C23 0.062 C24 -0.065 N25 -0.060 C27 0.063 Plane nr : ( 58) Nr of atoms : ( 7) WARNING - Reset negative RMSD in LSQGJK : ( -9.219E-08) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C13 -0.003 C8 0.001 C12 0.002 C9 -0.001 N7 0.001 C11 0.001 C10 -0.001 Plane nr : ( 61) Nr of atoms : ( 12) RMSD to least-squares plane (A): ( 0.013) Atom Dist (A) O21 0.005 C22 0.010 C18 0.002 C23 0.014 C17 -0.003 C19 0.008 C24 0.017 C16 -0.007 C20 0.000 N25 -0.035 C15 -0.004 N14 -0.007 ------------------- ----- SUMMARY ----- ------------------- Residue type : (BYP) Identifier : ( 2204) Segment ID : ( ) Nr of atoms : ( 29) List of elements (from file) : ( C21 H24 BR N5 O2) Deduced formula : (C21 N5 O2 BR1) Guestimated total nr of Hs : ( 26) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 31) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 31) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 41) Nr of dihedrals found : ( 48) Nr of atoms with impropers : ( 8) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 5)