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 BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO- ETHYL) -AMIDE) > (REMARK BFA Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK BFA Extracted from PDB file pdb1eg6.ent) > (REMARK BFA Formula C17 H17 BR N4 O) Formula : (BFA C17 H17 BR N4 O) > (REMARK BFA Nr of non-hydrogen atoms 23) > (REMARK BFA Eigen-values covariance X/Y/Z 243.0 49.1 16.0) > (REMARK BFA Residue type BFA) > (REMARK BFA Residue name 1957) > (REMARK BFA Original residue name (for O) $50) > (REMARK BFA RESOLUTION. 2.00 ANGSTROMS.) > (REMARK BFA occurs in 0 other PDB entries) > (REMARK BFA) Using residue : (BFA) Identifier : ( 1957) Segment ID : ( ) Using formula : ( C17 H17 BR N4 O) Element ? | C| Carbon | 6 17 Element ? | H| Hydrogen | 1 17 Element ? |BR| Bromine | 35 1 Element ? | N| Nitrogen | 7 4 Element ? | O| Oxygen | 8 1 Atom # 1 = BR @ 2.673 0.063 -2.026 1.00 20.00 Atom # 2 = C4 @ -1.697 0.036 0.823 1.00 20.00 Atom # 3 = C3 @ -2.990 0.018 1.321 1.00 20.00 Atom # 4 = C2 @ -4.090 -0.030 0.473 1.00 20.00 Atom # 5 = C1 @ -3.970 -0.063 -0.878 1.00 20.00 Atom # 6 = N9 @ -2.564 -0.082 -2.807 1.00 20.00 Atom # 7 = C8 @ -1.173 -0.101 -4.746 1.00 20.00 Atom # 8 = C7 @ 0.081 -0.084 -5.264 1.00 20.00 Atom # 9 = C6 @ 1.212 -0.036 -4.447 1.00 20.00 Atom # 10 = C5 @ 1.113 -0.002 -3.092 1.00 20.00 Atom # 11 = C12 @ -1.506 0.008 -0.629 1.00 20.00 Atom # 12 = C11 @ -2.695 -0.049 -1.485 1.00 20.00 Atom # 13 = C13 @ -1.350 -0.067 -3.346 1.00 20.00 Atom # 14 = C14 @ -0.161 -0.016 -2.486 1.00 20.00 Atom # 15 = N10 @ -0.293 0.016 -1.163 1.00 20.00 Atom # 16 = CD1 @ -0.540 0.088 1.734 1.00 20.00 Atom # 17 = OD1 @ 0.589 0.104 1.283 1.00 20.00 Atom # 18 = ND1 @ -0.733 0.119 3.068 1.00 20.00 Atom # 19 = CD2 @ 0.417 0.171 3.974 1.00 20.00 Atom # 20 = CD3 @ -0.074 0.198 5.422 1.00 20.00 Atom # 21 = ND2 @ 1.079 0.250 6.330 1.00 20.00 Atom # 22 = CD7 @ 0.539 0.273 7.696 1.00 20.00 Atom # 23 = CD8 @ 1.792 -1.024 6.180 1.00 20.00 > (REMARK BFA ENDHET) Nr of atoms read : ( 23) Nr of extra examples : ( 0) Expected formula : ( C17 H17 BR N4 O) Observed formula : (C17 N4 O1 BR1) Element | H| Expected 17 | Observed 0 Element | C| Expected 17 | Observed 17 Element | N| Expected 4 | Observed 4 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 BR - C5 = 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 C4 - C3 = 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 C4 - C12 = 1.465 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 C4 - CD1 = 1.474 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 C3 - C2 = 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 C2 - C1 = 1.357 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 C1 - C11 = 1.412 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 N9 - C11 = 1.329 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 N9 - C13 = 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 C8 - C7 = 1.357 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 C8 - C13 = 1.412 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 C7 - C6 = 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 C6 - C5 = 1.359 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 C5 - C14 = 1.411 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 C12 - C11 = 1.466 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 C12 - N10 = 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 C13 - C14 = 1.468 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 C14 - N10 = 1.330 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 CD1 - OD1 = 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 CD1 - ND1 = 1.348 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 ND1 - CD2 = 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 CD2 - CD3 = 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 CD3 - ND2 = 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 ND2 - CD7 = 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 ND2 - CD8 = 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 Nr of bonds found : ( 25) 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 C4 Nbrs: 3 ~Hs: 0 Carbon C3 Nbrs: 2 ~Hs: 1 Carbon C2 Nbrs: 2 ~Hs: 1 Carbon C1 Nbrs: 2 ~Hs: 1 Nitrogen N9 Nbrs: 2 ~Hs: 1 Carbon C8 Nbrs: 2 ~Hs: 1 Carbon C7 Nbrs: 2 ~Hs: 1 Carbon C6 Nbrs: 2 ~Hs: 1 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C12 Nbrs: 3 ~Hs: 0 Carbon C11 Nbrs: 3 ~Hs: 0 Carbon C13 Nbrs: 3 ~Hs: 0 Carbon C14 Nbrs: 3 ~Hs: 0 Nitrogen N10 Nbrs: 2 ~Hs: 1 Carbon CD1 Nbrs: 3 ~Hs: 0 Oxygen OD1 Nbrs: 1 ~Hs: 0 Nitrogen ND1 Nbrs: 2 ~Hs: 1 Carbon CD2 Nbrs: 2 ~Hs: 2 Carbon CD3 Nbrs: 2 ~Hs: 2 Nitrogen ND2 Nbrs: 3 ~Hs: 0 Carbon CD7 Nbrs: 1 ~Hs: 3 Carbon CD8 Nbrs: 1 ~Hs: 3 Est. total nr of hydrogens : ( 19) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- C3 C4 C12 118.53 C3 C4 CD1 120.73 C12 C4 CD1 120.74 C4 C3 C2 121.31 C3 C2 C1 122.58 C2 C1 C11 120.51 C11 N9 C13 119.57 C7 C8 C13 119.62 C8 C7 C6 121.72 C7 C6 C5 121.69 BR C5 C6 120.19 BR C5 C14 120.22 C6 C5 C14 119.59 C4 C12 C11 118.28 C4 C12 N10 121.24 C11 C12 N10 120.48 C1 C11 N9 121.09 C1 C11 C12 118.79 N9 C11 C12 120.12 N9 C13 C8 121.12 N9 C13 C14 120.19 C8 C13 C14 118.70 C5 C14 C13 118.69 C5 C14 N10 121.11 C13 C14 N10 120.21 C12 N10 C14 119.44 C4 CD1 OD1 120.02 C4 CD1 ND1 120.01 OD1 CD1 ND1 119.98 CD1 ND1 CD2 120.02 ND1 CD2 CD3 109.52 CD2 CD3 ND2 109.51 CD3 ND2 CD7 106.67 CD3 ND2 CD8 106.71 CD7 ND2 CD8 106.69 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- C12 C4 C3 C2 0.21 Flat ? CD1 C4 C3 C2 179.95 Flat ? C3 C4 C12 C11 -0.50 Flat ? C3 C4 C12 N10 -179.63 Flat ? CD1 C4 C12 C11 179.76 Flat ? CD1 C4 C12 N10 0.63 Flat ? C3 C4 CD1 OD1 -179.96 Flat ? C3 C4 CD1 ND1 -0.02 Flat ? C12 C4 CD1 OD1 -0.23 Flat ? C12 C4 CD1 ND1 179.72 Flat ? C4 C3 C2 C1 0.06 Flat ? C3 C2 C1 C11 -0.02 Flat ? C2 C1 C11 N9 179.95 Flat ? C2 C1 C11 C12 -0.28 Flat ? C13 N9 C11 C1 179.97 Flat ? C13 N9 C11 C12 0.20 Flat ? C11 N9 C13 C8 -180.00 Flat ? C11 N9 C13 C14 0.08 Flat ? C13 C8 C7 C6 0.12 Flat ? C7 C8 C13 N9 179.98 Flat ? C7 C8 C13 C14 -0.10 Flat ? C8 C7 C6 C5 -0.09 Flat ? C7 C6 C5 BR -179.99 Flat ? C7 C6 C5 C14 0.04 Flat ? BR C5 C14 C13 -179.99 Flat ? BR C5 C14 N10 0.00 Flat ? C6 C5 C14 C13 -0.01 Flat ? C6 C5 C14 N10 179.98 Flat ? C4 C12 C11 C1 0.53 Flat ? C4 C12 C11 N9 -179.69 Flat ? N10 C12 C11 C1 179.67 Flat ? N10 C12 C11 N9 -0.56 Flat ? C4 C12 N10 C14 179.71 Flat ? C11 C12 N10 C14 0.60 Flat ? N9 C13 C14 C5 179.97 Flat ? N9 C13 C14 N10 -0.03 Flat ? C8 C13 C14 C5 0.04 Flat ? C8 C13 C14 N10 -179.95 Flat ? C5 C14 N10 C12 179.68 Flat ? C13 C14 N10 C12 -0.33 Flat ? C4 CD1 ND1 CD2 -179.99 Flat ? OD1 CD1 ND1 CD2 -0.04 Flat ? CD1 ND1 CD2 CD3 179.99 Flat ? ND1 CD2 CD3 ND2 179.99 Flat ? CD2 CD3 ND2 CD7 -179.97 Flat ? CD2 CD3 ND2 CD8 -66.21 Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- C4 C3 C12 CD1 -0.15 C5 BR C6 C14 -0.01 C12 C4 C11 N10 0.48 C11 C1 N9 C12 -0.14 C13 N9 C8 C14 0.05 C14 C5 C13 N10 0.00 CD1 C4 OD1 ND1 -0.03 ND2 CD3 CD7 CD8 -39.10 Number of possible flat planes : ( 52) Looking for more planes ... Number of possible flat planes : ( 63) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -2.877E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.380E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.495E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.450E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.120E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.602E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.125E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.189E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.025E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.930E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.058E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.244E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.529E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.981E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.014E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.250E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.843E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.142E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.531E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.666E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.325E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.498E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.660E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.209E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.961E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.271E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.570E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.036E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.098E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.238E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.042E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.630E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.440E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.215E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.042E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.065E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.036E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.752E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.378E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.080E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.245E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.834E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.771E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.014E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.981E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.189E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.631E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.735E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.543E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.934E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.746E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.572E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.354E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.652E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.602E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.808E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.162E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.877E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.646E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.278E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.238E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.767E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.590E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.147E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.146E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.014E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.981E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.680E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.834E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.501E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.643E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.725E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.208E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.066E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.487E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.503E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.454E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.977E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.416E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.962E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.340E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.208E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.042E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.066E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.433E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.289E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.725E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.352E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.620E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.513E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.269E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.839E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.415E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.395E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.416E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.042E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.163E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.027E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.259E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.826E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.542E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.416E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.382E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.732E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.385E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.725E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.043E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.629E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.761E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.259E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.505E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.127E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.065E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.285E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.159E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.350E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.485E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.154E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.099E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.059E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.768E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.313E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.540E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.279E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.769E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.451E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.731E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.037E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.485E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.838E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.453E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.223E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.616E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.370E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.505E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.470E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.173E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.166E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.370E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.505E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.276E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.596E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.825E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.400E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.508E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.460E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.284E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.176E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.594E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.886E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.434E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.370E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.616E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.116E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.254E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.350E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.599E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.171E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.717E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.520E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.553E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.276E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.284E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.986E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.244E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.307E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.339E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.116E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.505E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.350E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.674E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.588E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.217E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.025E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.508E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.067E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.630E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.772E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.564E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.513E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.666E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.325E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.498E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.660E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.209E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.465E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.489E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.325E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.078E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.263E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.931E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.388E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.340E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.260E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.130E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.138E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.835E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.431E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.889E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.523E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.158E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.664E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.202E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.265E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.370E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.249E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.826E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.271E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.604E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.352E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.326E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.055E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.104E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.989E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.346E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.827E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.047E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.501E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.240E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.521E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.104E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.989E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.156E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.594E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.566E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.023E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.496E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.350E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.762E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.093E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.843E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.475E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.458E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.505E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.239E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.581E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.011E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.307E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.616E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.370E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.505E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.350E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.011E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.430E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.637E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.080E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.025E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.998E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.604E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.069E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.770E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.340E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.960E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.166E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.762E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.252E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.762E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.508E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.896E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.971E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.711E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.934E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.308E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.135E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.896E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.724E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.726E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.007E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.051E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.974E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.724E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.882E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.009E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.159E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.125E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.798E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.236E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.007E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.125E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.974E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.798E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.236E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.007E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.125E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.974E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.312E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.357E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.808E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.754E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.262E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.645E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.278E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.599E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.352E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.496E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.397E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.961E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.042E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.772E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.581E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.346E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.384E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.417E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.457E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.416E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.191E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.194E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.449E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.835E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.643E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.582E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.830E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.209E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.285E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.156E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.940E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.492E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.496E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.239E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.166E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.445E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.126E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.537E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.252E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.496E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.284E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.896E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.908E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.204E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.105E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.877E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.233E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.380E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.450E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.602E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.680E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.347E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.478E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.675E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.245E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.442E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.215E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.208E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.066E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.977E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.503E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.241E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.260E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.340E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.672E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.416E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.065E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.395E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.124E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.144E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.282E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.826E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.127E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.056E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.485E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.154E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.494E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.059E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.768E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.313E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.089E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.173E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.485E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.166E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.865E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.099E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.908E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.830E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.274E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.496E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.239E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.672E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.276E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.173E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.166E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.182E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.370E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.221E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.505E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.350E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.037E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.604E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.271E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.218E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.352E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.326E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.470E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.037E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.747E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.938E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.896E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.730E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.971E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.711E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.135E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.699E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.974E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.108E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.234E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.125E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.581E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.133E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.798E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.236E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.577E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.137E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.973E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) Removing non-unique planes ... Plane nr : ( 63) Nr of atoms : ( 22) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) CD3 0.000 CD2 0.000 ND2 0.000 ND1 0.000 CD7 -0.001 CD1 0.000 C4 -0.001 OD1 0.001 C3 -0.001 C12 0.006 C2 0.000 C11 0.000 N10 -0.001 C1 0.000 N9 -0.001 C14 0.000 C13 0.000 C5 0.000 C8 -0.001 BR -0.001 C6 0.000 C7 0.000 ------------------- ----- SUMMARY ----- ------------------- Residue type : (BFA) Identifier : ( 1957) Segment ID : ( ) Nr of atoms : ( 23) List of elements (from file) : ( C17 H17 BR N4 O) Deduced formula : (C17 N4 O1 BR1) Guestimated total nr of Hs : ( 19) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 25) ... bonds without ideal value : ( 0) ... bonds near ideal value : ( 25) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 35) Nr of dihedrals found : ( 46) Nr of atoms with impropers : ( 8) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 1)