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 R88 (4-BROMOPHENYL)(4-(((2E)-4-(CYCLOPROPYL(METHYL) AMINO)BUT-2- ENYL)OXY)PHENYL)METHANONE) > (REMARK R88 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK R88 Extracted from PDB file pdb1h36.ent) > (REMARK R88 Formula C21 H22 BR N O2) Formula : (R88 C21 H22 BR N O2) > (REMARK R88 Nr of non-hydrogen atoms 25) > (REMARK R88 Eigen-values covariance X/Y/Z 711.6 41.1 11.8) > (REMARK R88 Residue type R88) > (REMARK R88 Residue name 6525) > (REMARK R88 Original residue name (for O) $A800) > (REMARK R88 RESOLUTION. 2.80 ANGSTROMS.) > (REMARK R88 occurs in 0 other PDB entries) > (REMARK R88) Using residue : (R88) Identifier : ( 6525) Segment ID : ( ) Using formula : ( C21 H22 BR N O2) Element ? | C| Carbon | 6 21 Element ? | H| Hydrogen | 1 22 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 1 Element ? | O| Oxygen | 8 2 Atom # 1 = C1A @ 1.320 -0.304 3.449 1.00 20.00 Atom # 2 = C1 @ 2.338 -0.414 2.384 1.00 20.00 Atom # 3 = O2 @ 3.460 -0.798 2.653 1.00 20.00 Atom # 4 = C1B @ 1.994 -0.058 0.995 1.00 20.00 Atom # 5 = C6B @ 2.954 0.523 0.161 1.00 20.00 Atom # 6 = C5B @ 2.629 0.853 -1.134 1.00 20.00 Atom # 7 = C4B @ 1.347 0.610 -1.615 1.00 20.00 Atom # 8 = C2C @ -0.337 0.570 -3.086 1.00 20.00 Atom # 9 = C3C @ -0.753 0.910 -4.494 1.00 20.00 Atom # 10 = C4C @ -1.173 -0.034 -5.299 1.00 20.00 Atom # 11 = C5C @ -1.590 0.304 -6.707 1.00 20.00 Atom # 12 = N1D @ -0.746 -0.431 -7.658 1.00 20.00 Atom # 13 = C1F @ 0.615 0.097 -7.511 1.00 20.00 Atom # 14 = C1E @ -1.202 -0.058 -9.003 1.00 20.00 Atom # 15 = C2E @ -0.481 -0.692 -10.195 1.00 20.00 Atom # 16 = C3B @ 0.387 0.037 -0.788 1.00 20.00 Atom # 17 = C2B @ 0.706 -0.301 0.507 1.00 20.00 Atom # 18 = C6A @ 1.591 -0.788 4.731 1.00 20.00 Atom # 19 = C5A @ 0.636 -0.682 5.720 1.00 20.00 Atom # 20 = C4A @ -0.588 -0.099 5.445 1.00 20.00 Atom # 21 = O1C @ 1.030 0.937 -2.893 1.00 20.00 Atom # 22 = C3E @ -1.902 -1.134 -9.836 1.00 20.00 Atom # 23 = BR23 @ -1.892 0.040 6.807 1.00 20.00 Atom # 24 = C3A @ -0.863 0.382 4.176 1.00 20.00 Atom # 25 = C2A @ 0.084 0.288 3.179 1.00 20.00 > (REMARK R88 ENDHET) Nr of atoms read : ( 25) Nr of extra examples : ( 0) Expected formula : ( C21 H22 BR N O2) Observed formula : (C21 N1 O2 BR1) Element | H| Expected 22 | Observed 0 Element | C| Expected 21 | Observed 21 Element | N| Expected 1 | Observed 1 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 C1A - C1 = 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 C1A - C6A = 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 C1A - C2A = 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 C1 - O2 = 1.216 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.24 (devn. 0.02) For: C-O double; range 1.23-1.26 Bond C1 - C1B = 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 C1B - C6B = 1.398 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 C1B - C2B = 1.399 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 C6B - C5B = 1.375 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 C5B - C4B = 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 C4B - C3B = 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 C4B - O1C = 1.357 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.00) For: C-O partial double Bond C2C - C3C = 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 C2C - O1C = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C3C - C4C = 1.310 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.03) For: C-C double or partial triple; range 1.309-1.337 Bond C4C - C5C = 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 C5C - N1D = 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 N1D - C1F = 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 N1D - C1E = 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 C1E - C2E = 1.531 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 C1E - C3E = 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 C2E - C3E = 1.531 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 C3B - C2B = 1.376 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 C6A - C5A = 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 C5A - C4A = 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 C4A - BR23 = 1.891 A (cutoff : 2.240) Nr of entries in library : ( 3) Closest to 1.87 (devn. 0.02) For: C-Br CH2=CH-Br or C6H5-Br type; range 1.85-1.89 Bond C4A - C3A = 1.385 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 C3A - C2A = 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 Nr of bonds found : ( 27) 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 C1A Nbrs: 3 ~Hs: 0 Carbon C1 Nbrs: 3 ~Hs: 0 Oxygen O2 Nbrs: 1 ~Hs: 0 Carbon C1B Nbrs: 3 ~Hs: 0 Carbon C6B Nbrs: 2 ~Hs: 1 Carbon C5B Nbrs: 2 ~Hs: 1 Carbon C4B Nbrs: 3 ~Hs: 0 Carbon C2C Nbrs: 2 ~Hs: 2 Carbon C3C Nbrs: 2 ~Hs: 1 Carbon C4C Nbrs: 2 ~Hs: 1 Carbon C5C Nbrs: 2 ~Hs: 2 Nitrogen N1D Nbrs: 3 ~Hs: 0 Carbon C1F Nbrs: 1 ~Hs: 3 Carbon C1E Nbrs: 3 ~Hs: 1 Carbon C2E Nbrs: 2 ~Hs: 2 Carbon C3B Nbrs: 2 ~Hs: 1 Carbon C2B Nbrs: 2 ~Hs: 1 Carbon C6A Nbrs: 2 ~Hs: 1 Carbon C5A Nbrs: 2 ~Hs: 1 Carbon C4A Nbrs: 3 ~Hs: 0 Oxygen O1C Nbrs: 2 ~Hs: 0 Carbon C3E Nbrs: 2 ~Hs: 2 Carbon C3A Nbrs: 2 ~Hs: 1 Carbon C2A Nbrs: 2 ~Hs: 1 Est. total nr of hydrogens : ( 22) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C1 C1A C6A 120.14 C1 C1A C2A 120.13 C6A C1A C2A 119.73 C1A C1 O2 119.99 C1A C1 C1B 120.02 O2 C1 C1B 119.99 C1 C1B C6B 120.14 C1 C1B C2B 120.10 C6B C1B C2B 119.76 C1B C6B C5B 119.94 C6B C5B C4B 120.11 C5B C4B C3B 120.18 C5B C4B O1C 119.94 C3B C4B O1C 119.88 C3C C2C O1C 109.42 C2C C3C C4C 120.01 C3C C4C C5C 120.09 C4C C5C N1D 109.50 C5C N1D C1F 106.74 C5C N1D C1E 106.71 C1F N1D C1E 106.76 N1D C1E C2E 117.51 N1D C1E C3E 117.52 C2E C1E C3E 60.02 C1E C2E C3E 59.98 C4B C3B C2B 120.06 C1B C2B C3B 119.95 C1A C6A C5A 119.82 C6A C5A C4A 120.17 C5A C4A BR23 119.87 C5A C4A C3A 120.28 BR23 C4A C3A 119.85 C4B O1C C2C 106.79 C1E C3E C2E 60.00 C4A C3A C2A 120.18 C1A C2A C3A 119.81 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C6A C1A C1 O2 -7.62 Flat ? C6A C1A C1 C1B 172.40 Flat ? C2A C1A C1 O2 172.20 Flat ? C2A C1A C1 C1B -7.79 Flat ? C1 C1A C6A C5A -179.99 Flat ? C2A C1A C6A C5A 0.19 Flat ? C1 C1A C2A C3A 179.72 Flat ? C6A C1A C2A C3A -0.46 Flat ? C1A C1 C1B C6B 146.03 C1A C1 C1B C2B -34.00 O2 C1 C1B C6B -33.95 O2 C1 C1B C2B 146.02 C1 C1B C6B C5B 179.98 Flat ? C2B C1B C6B C5B 0.00 Flat ? C1 C1B C2B C3B 179.76 Flat ? C6B C1B C2B C3B -0.27 Flat ? C1B C6B C5B C4B 0.02 Flat ? C6B C5B C4B C3B 0.23 Flat ? C6B C5B C4B O1C 179.99 Flat ? C5B C4B C3B C2B -0.50 Flat ? O1C C4B C3B C2B 179.74 Flat ? C5B C4B O1C C2C 179.96 Flat ? C3B C4B O1C C2C -0.28 Flat ? O1C C2C C3C C4C 120.04 C3C C2C O1C C4B 179.97 Flat ? C2C C3C C4C C5C 179.97 Flat ? C3C C4C C5C N1D 119.94 C4C C5C N1D C1F -66.10 C4C C5C N1D C1E -179.98 Flat ? C5C N1D C1E C2E -179.96 Flat ? C5C N1D C1E C3E -111.31 C1F N1D C1E C2E 66.17 C1F N1D C1E C3E 134.83 N1D C1E C2E C3E 107.52 N1D C1E C3E C2E -107.50 C4B C3B C2B C1B 0.52 Flat ? C1A C6A C5A C4A 0.04 Flat ? C6A C5A C4A BR23 179.93 Flat ? C6A C5A C4A C3A 0.00 Flat ? C5A C4A C3A C2A -0.27 Flat ? BR23 C4A C3A C2A 179.80 Flat ? C4A C3A C2A C1A 0.50 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C1A C1 C6A C2A -0.11 C1 C1A O2 C1B 0.01 C1B C1 C6B C2B -0.02 C4B C5B C3B O1C -0.14 N1D C5C C1F C1E 39.06 C1E N1D C2E C3E -59.90 >>> WARNING - previous improper not near 0 or +/-35 ! C4A C5A BR23 C3A 0.04 Number of possible flat planes : ( 35) Looking for more planes ... Number of possible flat planes : ( 48) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -6.293E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.115E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.301E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.678E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.365E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.756E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.304E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.665E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.614E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.015E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.043E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.378E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.665E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.210E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.029E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.586E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.662E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.276E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.310E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.697E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.015E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.034E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.175E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.270E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.470E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.870E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.884E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.545E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.470E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.762E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.953E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.083E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.807E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.339E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.376E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.464E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.851E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.917E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.271E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.858E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.288E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.492E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.583E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.322E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.596E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.926E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.466E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.339E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.302E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.403E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.994E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.341E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.896E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.621E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.667E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.806E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.252E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.015E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.686E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.936E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.001E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.591E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.686E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.689E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.694E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.591E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.780E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.634E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.840E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.449E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.281E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.779E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.860E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.460E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.012E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.008E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.544E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.276E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.846E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.391E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.470E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.358E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.178E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.736E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.983E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.662E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.269E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.156E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.758E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.800E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.270E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.596E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.926E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.466E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.339E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.376E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.464E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.594E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.313E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.415E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.316E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.756E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.454E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.297E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.896E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.320E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.637E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.513E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.881E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.446E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.117E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.694E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.789E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.001E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.689E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.365E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.162E-07) Removing non-unique planes ... Plane nr : ( 7) Nr of atoms : ( 8) RMSD to least-squares plane (A): ( 0.060) Atom Dist (A) C1 -0.005 C1A 0.006 C2A -0.058 C3A -0.042 O2 -0.093 C1B 0.090 C6A 0.076 C4A 0.027 Plane nr : ( 40) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C4C 0.000 C3C 0.000 C5C 0.000 C2C 0.000 Plane nr : ( 41) Nr of atoms : ( 5) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) C5C 0.000 C4C 0.000 N1D 0.000 C1E 0.000 C2E 0.000 Plane nr : ( 44) Nr of atoms : ( 7) RMSD to least-squares plane (A): ( 0.035) Atom Dist (A) C6A 0.031 C1A 0.022 C5A 0.005 C1 0.048 C2A -0.017 C4A -0.028 O2 -0.061 Plane nr : ( 46) Nr of atoms : ( 10) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) O1C 0.000 C4B 0.000 C2C -0.001 C5B 0.000 C3B 0.004 C3C -0.001 C6B 0.000 C2B -0.001 C1B 0.000 C1 -0.001 Plane nr : ( 47) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -1.001E-07) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) C3A -0.002 C4A 0.000 C2A 0.003 C5A 0.001 BR23 -0.001 C1A -0.001 C6A 0.000 C1 -0.002 ------------------- ----- SUMMARY ----- ------------------- Residue type : (R88) Identifier : ( 6525) Segment ID : ( ) Nr of atoms : ( 25) List of elements (from file) : ( C21 H22 BR N O2) Deduced formula : (C21 N1 O2 BR1) Guestimated total nr of Hs : ( 22) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 27) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 27) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 36) Nr of dihedrals found : ( 42) Nr of atoms with impropers : ( 7) ... imprs far from ideal value : ( 1) -"- % : ( 14.286) Nr of flat planes : ( 6)