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 W37 N-(6-((1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL)OXY)HEXYL)-N- METHYLPROP-2-EN-1-AMINE) > (REMARK W37 Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK W37 Extracted from PDB file pdb1o6h.ent) > (REMARK W37 Formula C25 H29 BR N2 O) Formula : (W37 C25 H29 BR N2 O) > (REMARK W37 Nr of non-hydrogen atoms 29) > (REMARK W37 Eigen-values covariance X/Y/Z 943.4 88.0 22.5) > (REMARK W37 Residue type W37) > (REMARK W37 Residue name 7680) > (REMARK W37 Original residue name (for O) $A800) > (REMARK W37 RESOLUTION. 2.80 ANGSTROMS.) > (REMARK W37 occurs in 0 other PDB entries) > (REMARK W37) Using residue : (W37) Identifier : ( 7680) Segment ID : ( ) Using formula : ( C25 H29 BR N2 O) Element ? | C| Carbon | 6 25 Element ? | H| Hydrogen | 1 29 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 2 Element ? | O| Oxygen | 8 1 Atom # 1 = C3A @ 2.751 -0.963 -11.848 1.00 20.00 Atom # 2 = C2A @ 2.475 0.016 -11.024 1.00 20.00 Atom # 3 = C1A @ 1.181 0.010 -10.252 1.00 20.00 Atom # 4 = N1 @ 1.469 0.008 -8.812 1.00 20.00 Atom # 5 = C1B @ 0.173 0.003 -8.121 1.00 20.00 Atom # 6 = C2B @ 0.400 0.000 -6.608 1.00 20.00 Atom # 7 = C3B @ -0.950 -0.005 -5.890 1.00 20.00 Atom # 8 = C4B @ -0.722 -0.007 -4.377 1.00 20.00 Atom # 9 = C5B @ -2.073 -0.013 -3.658 1.00 20.00 Atom # 10 = C6B @ -1.845 -0.016 -2.145 1.00 20.00 Atom # 11 = O @ -3.107 -0.021 -1.473 1.00 20.00 Atom # 12 = C3C @ -4.280 -0.035 4.413 1.00 20.00 Atom # 13 = C6C @ -2.842 -0.023 -0.141 1.00 20.00 Atom # 14 = C4C @ -4.624 -0.034 3.094 1.00 20.00 Atom # 15 = C7C @ -1.515 -0.020 0.298 1.00 20.00 Atom # 16 = C8C @ -1.217 -0.022 1.627 1.00 20.00 Atom # 17 = N2C @ -3.017 -0.031 4.809 1.00 20.00 Atom # 18 = C1C @ -2.003 -0.028 3.960 1.00 20.00 Atom # 19 = C8P @ -2.255 -0.027 2.569 1.00 20.00 Atom # 20 = C4P @ -3.602 -0.030 2.125 1.00 20.00 Atom # 21 = C5C @ -3.878 -0.023 0.752 1.00 20.00 Atom # 22 = C1D @ -0.611 -0.025 4.464 1.00 20.00 Atom # 23 = C2D @ -0.269 0.750 5.573 1.00 20.00 Atom # 24 = C3D @ 1.028 0.749 6.038 1.00 20.00 Atom # 25 = C4D @ 1.992 -0.019 5.408 1.00 20.00 Atom # 26 = C5D @ 1.659 -0.791 4.308 1.00 20.00 Atom # 27 = C6D @ 0.362 -0.801 3.836 1.00 20.00 Atom # 28 = BR29 @ 3.770 -0.015 6.052 1.00 20.00 Atom # 29 = C1E @ 2.105 1.297 -8.506 1.00 20.00 > (REMARK W37 ENDHET) Nr of atoms read : ( 29) Nr of extra examples : ( 0) Expected formula : ( C25 H29 BR N2 O) Observed formula : (C25 N2 O1 BR1) Element | H| Expected 29 | Observed 0 Element | C| Expected 25 | Observed 25 Element | N| Expected 2 | Observed 2 Element | O| Expected 1 | Observed 1 Element |BR| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond C3A - C2A = 1.309 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 C2A - C1A = 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 C1A - N1 = 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 - C1B = 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 - C1E = 1.470 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 C1B - C2B = 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 C2B - C3B = 1.529 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 - C4B = 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 C4B - C5B = 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 C5B - C6B = 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 C6B - O = 1.430 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond O - C6C = 1.358 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.00) For: C-O partial double Bond C3C - C4C = 1.363 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.02) For: C-C double or partial triple; range 1.309-1.337 Bond C3C - N2C = 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 C6C - C7C = 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 C6C - C5C = 1.368 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.02) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C4C - C4P = 1.408 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.02) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C7C - C8C = 1.362 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.34 (devn. 0.02) For: C-C double or partial triple; range 1.309-1.337 Bond C8C - C8P = 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 N2C - C1C = 1.322 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 C1C - C8P = 1.414 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.02) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C1C - C1D = 1.480 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 C8P - C4P = 1.418 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.44 (devn. 0.02) For: C-C single shortened; range 1.421-1.46 Bond C4P - C5C = 1.400 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 C1D - C2D = 1.396 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.39 (devn. 0.01) For: C-C aromatic or near two triple bonds; range 1.373-1.395 Bond C1D - C6D = 1.394 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 C2D - C3D = 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 C3D - C4D = 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 C4D - C5D = 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 C4D - BR29 = 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 C5D - C6D = 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 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 C3A Nbrs: 1 ~Hs: 2 Carbon C2A Nbrs: 2 ~Hs: 1 Carbon C1A Nbrs: 2 ~Hs: 2 Nitrogen N1 Nbrs: 3 ~Hs: 0 Carbon C1B Nbrs: 2 ~Hs: 2 Carbon C2B Nbrs: 2 ~Hs: 2 Carbon C3B Nbrs: 2 ~Hs: 2 Carbon C4B Nbrs: 2 ~Hs: 2 Carbon C5B Nbrs: 2 ~Hs: 2 Carbon C6B Nbrs: 2 ~Hs: 2 Oxygen O Nbrs: 2 ~Hs: 0 Carbon C3C Nbrs: 2 ~Hs: 1 Carbon C6C Nbrs: 3 ~Hs: 0 Carbon C4C Nbrs: 2 ~Hs: 1 Carbon C7C Nbrs: 2 ~Hs: 1 Carbon C8C Nbrs: 2 ~Hs: 1 Nitrogen N2C Nbrs: 2 ~Hs: 1 Carbon C1C Nbrs: 3 ~Hs: 0 Carbon C8P Nbrs: 3 ~Hs: 0 Carbon C4P Nbrs: 3 ~Hs: 0 Carbon C5C Nbrs: 2 ~Hs: 1 Carbon C1D Nbrs: 3 ~Hs: 0 Carbon C2D Nbrs: 2 ~Hs: 1 Carbon C3D Nbrs: 2 ~Hs: 1 Carbon C4D Nbrs: 3 ~Hs: 0 Carbon C5D Nbrs: 2 ~Hs: 1 Carbon C6D Nbrs: 2 ~Hs: 1 Carbon C1E Nbrs: 1 ~Hs: 3 Est. total nr of hydrogens : ( 30) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C3A C2A C1A 120.04 C2A C1A N1 109.51 C1A N1 C1B 106.76 C1A N1 C1E 106.73 C1B N1 C1E 106.67 N1 C1B C2B 109.53 C1B C2B C3B 109.47 C2B C3B C4B 109.44 C3B C4B C5B 109.45 C4B C5B C6B 109.45 C5B C6B O 109.47 C6B O C6C 106.78 C4C C3C N2C 122.03 O C6C C7C 119.56 O C6C C5C 119.51 C7C C6C C5C 120.93 C3C C4C C4P 118.86 C6C C7C C8C 120.94 C7C C8C C8P 119.59 C3C N2C C1C 122.65 N2C C1C C8P 119.67 N2C C1C C1D 120.16 C8P C1C C1D 120.17 C8C C8P C1C 121.96 C8C C8P C4P 119.53 C1C C8P C4P 118.51 C4C C4P C8P 118.28 C4C C4P C5C 122.11 C8P C4P C5C 119.61 C6C C5C C4P 119.39 C1C C1D C2D 120.14 C1C C1D C6D 120.12 C2D C1D C6D 119.74 C1D C2D C3D 119.90 C2D C3D C4D 120.16 C3D C4D C5D 120.23 C3D C4D BR29 119.91 C5D C4D BR29 119.86 C4D C5D C6D 120.12 C1D C6D C5D 119.85 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C3A C2A C1A N1 119.98 C2A C1A N1 C1B 179.97 Flat ? C2A C1A N1 C1E 66.18 C1A N1 C1B C2B 179.97 Flat ? C1E N1 C1B C2B -66.20 N1 C1B C2B C3B 179.99 Flat ? C1B C2B C3B C4B -179.96 Flat ? C2B C3B C4B C5B -179.96 Flat ? C3B C4B C5B C6B 179.96 Flat ? C4B C5B C6B O 179.97 Flat ? C5B C6B O C6C -179.98 Flat ? C6B O C6C C7C 0.01 Flat ? C6B O C6C C5C 179.77 Flat ? N2C C3C C4C C4P 0.07 Flat ? C4C C3C N2C C1C -0.11 Flat ? O C6C C7C C8C -179.99 Flat ? C5C C6C C7C C8C 0.25 Flat ? O C6C C5C C4P 179.77 Flat ? C7C C6C C5C C4P -0.47 Flat ? C3C C4C C4P C8P -0.01 Flat ? C3C C4C C4P C5C -179.72 Flat ? C6C C7C C8C C8P -0.01 Flat ? C7C C8C C8P C1C -179.94 Flat ? C7C C8C C8P C4P 0.00 Flat ? C3C N2C C1C C8P 0.09 Flat ? C3C N2C C1C C1D -179.94 Flat ? N2C C1C C8P C8C 179.91 Flat ? N2C C1C C8P C4P -0.03 Flat ? C1D C1C C8P C8C -0.06 Flat ? C1D C1C C8P C4P 180.00 Flat ? N2C C1C C1D C2D -39.95 N2C C1C C1D C6D 139.77 C8P C1C C1D C2D 140.02 C8P C1C C1D C6D -40.26 C8C C8P C4P C4C -179.95 Flat ? C8C C8P C4P C5C -0.23 Flat ? C1C C8P C4P C4C -0.01 Flat ? C1C C8P C4P C5C 179.71 Flat ? C4C C4P C5C C6C -179.83 Flat ? C8P C4P C5C C6C 0.46 Flat ? C1C C1D C2D C3D 179.99 Flat ? C6D C1D C2D C3D 0.27 Flat ? C1C C1D C6D C5D 179.81 Flat ? C2D C1D C6D C5D -0.47 Flat ? C1D C2D C3D C4D -0.02 Flat ? C2D C3D C4D C5D -0.04 Flat ? C2D C3D C4D BR29 179.99 Flat ? C3D C4D C5D C6D -0.16 Flat ? BR29 C4D C5D C6D 179.80 Flat ? C4D C5D C6D C1D 0.42 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- N1 C1A C1B C1E 39.11 C6C O C7C C5C -0.14 C1C N2C C8P C1D -0.02 C8P C8C C1C C4P -0.03 C4P C4C C8P C5C 0.16 C1D C1C C2D C6D -0.16 C4D C3D C5D BR29 0.02 Number of possible flat planes : ( 49) Looking for more planes ... Number of possible flat planes : ( 67) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -7.159E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.060E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.822E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.114E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.973E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.114E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.973E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.020E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.114E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.020E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.532E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.114E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.463E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.613E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.147E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.304E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.114E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.318E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.070E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.141E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.964E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.670E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.466E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.103E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.229E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.096E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.604E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.008E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.851E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.971E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.686E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.897E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.089E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.096E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.698E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.277E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.953E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.416E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.156E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.333E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.118E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.473E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.698E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.547E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.118E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.345E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.988E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.835E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.043E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.277E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.627E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.156E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.345E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.423E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.868E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.316E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.582E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.564E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.560E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.182E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.241E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.601E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.242E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.908E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.821E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.748E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.488E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.821E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.795E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.864E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.541E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.973E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.786E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.772E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.202E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.339E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.767E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.420E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.724E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.578E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.290E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.106E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.427E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.973E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.132E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.053E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.786E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.560E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.412E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.881E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.111E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.237E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.206E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.270E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.854E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.858E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.828E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.246E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.530E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.854E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.546E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.155E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.701E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.015E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.899E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.010E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.055E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.900E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.020E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.608E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.976E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.591E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.096E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.010E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.055E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.020E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.098E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.242E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.941E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.402E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.982E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.530E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.908E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.941E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.801E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.836E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.684E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.895E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.086E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.423E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.407E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.039E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.444E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.702E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.676E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.515E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.736E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.341E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.163E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.237E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.665E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.341E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.096E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.126E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.423E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.553E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.407E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.340E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.814E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.223E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.095E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.412E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.728E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.578E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.305E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.053E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.501E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.582E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.432E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.732E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.340E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.728E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.772E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.290E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.633E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.364E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.755E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.582E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.794E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.344E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.542E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.218E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.722E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.686E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.499E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.302E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.361E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.499E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.686E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.858E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.328E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.306E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.499E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.811E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.119E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.440E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.680E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.511E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.499E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.700E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.157E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.511E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.387E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.362E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.627E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.821E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.957E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.345E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.033E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.988E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.460E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.909E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.424E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.941E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.913E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.222E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.911E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.972E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.341E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.573E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.163E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.511E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.926E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.499E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.214E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.299E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.863E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.159E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.060E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.822E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.114E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.973E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.159E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.951E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.114E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.378E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.020E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.973E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.143E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.673E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.002E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.203E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.020E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.951E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.147E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.590E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.822E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.114E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.241E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.346E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.954E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.604E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.188E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.237E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.147E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.296E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.988E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.894E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.096E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.604E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.337E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.851E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.686E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.133E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.378E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.698E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.277E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.587E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.416E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.156E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.333E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.006E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.473E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.582E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.170E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.560E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.241E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.786E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.170E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.560E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.582E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.803E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.241E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.786E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.821E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.033E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.748E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.010E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.676E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.927E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.854E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.976E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.270E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.246E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.671E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.231E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.242E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.908E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.601E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.043E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.911E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.695E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.786E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.957E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.040E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.772E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.565E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.053E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.339E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.767E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.084E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.926E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.542E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.388E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.579E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.686E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.353E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.541E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.240E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.034E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.268E-08) Removing non-unique planes ... Plane nr : ( 63) Nr of atoms : ( 21) WARNING - Reset negative RMSD in LSQGJK : ( -4.531E-08) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C5C 0.004 C6C -0.001 C4P -0.001 O -0.001 C7C -0.001 C4C 0.000 C8P -0.001 C6B -0.001 C8C -0.001 C3C 0.000 C1C 0.000 C5B 0.000 N2C 0.002 C1D 0.000 C4B 0.000 C3B 0.000 C2B 0.000 C1B 0.000 N1 0.000 C1A 0.000 C2A 0.001 Plane nr : ( 67) Nr of atoms : ( 8) WARNING - Reset negative RMSD in LSQGJK : ( -6.499E-08) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C6D 0.003 C1D -0.001 C5D -0.001 C1C -0.001 C2D 0.001 C4D 0.000 C3D 0.001 BR29 0.000 ------------------- ----- SUMMARY ----- ------------------- Residue type : (W37) Identifier : ( 7680) Segment ID : ( ) Nr of atoms : ( 29) List of elements (from file) : ( C25 H29 BR N2 O) Deduced formula : (C25 N2 O1 BR1) Guestimated total nr of Hs : ( 30) 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 : ( 40) Nr of dihedrals found : ( 50) Nr of atoms with impropers : ( 7) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 2)