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 YOL ((2,2p-(4-CARBOXY-1,2- PHENYLENEBIS(NITRILOMETHYLIDYNE)) BIS(PHENOLATO))(2-)- N,Np,O,Op)-IRON; SALOPHEN-10-CARBOXYLATE IRON CHELATE) > (REMARK YOL Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK YOL Extracted from PDB file pdb1wzf.ent) > (REMARK YOL Formula C21 H14 FE N2 O4 2+) Formula : (YOL C21 H14 FE N2 O4 2+) > (REMARK YOL Nr of non-hydrogen atoms 28) > (REMARK YOL Eigen-values covariance X/Y/Z 268.9 208.1 8.8) > (REMARK YOL Residue type YOL) > (REMARK YOL Residue name 7820) > (REMARK YOL Original residue name (for O) $A901) > (REMARK YOL RESOLUTION. 1.85 ANGSTROMS.) > (REMARK YOL occurs in 0 other PDB entries) > (REMARK YOL) Using residue : (YOL) Identifier : ( 7820) Segment ID : ( ) Using formula : ( C21 H14 FE N2 O4 2+) Element ? | C| Carbon | 6 21 Element ? | H| Hydrogen | 1 14 Element ? |FE| Iron | 26 1 Element ? | N| Nitrogen | 7 2 Element ? | O| Oxygen | 8 4 ERROR --- While reading integer from input string Element ? | 2| ??? | -1 -1 Atom # 1 = O2A @ 5.971 2.600 -0.013 1.00 20.00 Atom # 2 = CAA @ 5.276 1.446 -0.016 1.00 20.00 Atom # 3 = O1A @ 5.863 0.383 -0.029 1.00 20.00 Atom # 4 = CC5 @ 3.801 1.474 -0.002 1.00 20.00 Atom # 5 = CC6 @ 3.083 0.284 -0.003 1.00 20.00 Atom # 6 = CC1 @ 1.674 0.308 0.008 1.00 20.00 Atom # 7 = CC2 @ 1.015 1.525 0.016 1.00 20.00 Atom # 8 = CC3 @ 1.764 2.727 0.022 1.00 20.00 Atom # 9 = CC4 @ 3.123 2.699 0.013 1.00 20.00 Atom # 10 = NA @ 0.873 -0.807 0.010 1.00 20.00 Atom # 11 = CA @ 1.293 -2.035 0.006 1.00 20.00 Atom # 12 = CA1 @ 0.448 -3.223 0.000 1.00 20.00 Atom # 13 = CA6 @ 1.059 -4.487 -0.008 1.00 20.00 Atom # 14 = CA5 @ 0.290 -5.628 -0.015 1.00 20.00 Atom # 15 = CA4 @ -1.092 -5.530 -0.014 1.00 20.00 Atom # 16 = CA3 @ -1.704 -4.295 -0.006 1.00 20.00 Atom # 17 = CA2 @ -0.945 -3.123 0.002 1.00 20.00 Atom # 18 = OA @ -1.592 -1.960 0.009 1.00 20.00 Atom # 19 = FE @ -0.927 -0.311 0.020 1.00 20.00 Atom # 20 = OB @ -2.670 0.041 0.009 1.00 20.00 Atom # 21 = CB2 @ -3.285 1.220 -0.003 1.00 20.00 Atom # 22 = CB3 @ -4.682 1.230 -0.014 1.00 20.00 Atom # 23 = CB4 @ -5.378 2.419 -0.026 1.00 20.00 Atom # 24 = CB5 @ -4.701 3.628 -0.026 1.00 20.00 Atom # 25 = CB6 @ -3.326 3.645 -0.014 1.00 20.00 Atom # 26 = CB1 @ -2.605 2.440 -0.003 1.00 20.00 Atom # 27 = CB @ -1.149 2.493 0.006 1.00 20.00 Atom # 28 = NB @ -0.353 1.466 0.014 1.00 20.00 > (REMARK YOL ENDHET) Nr of atoms read : ( 28) Nr of extra examples : ( 0) Expected formula : ( C21 H14 FE N2 O4 2+) Observed formula : (C21 N2 O4 FE1) Element | H| Expected 14 | Observed 0 Element | C| Expected 21 | Observed 21 Element | N| Expected 2 | Observed 2 Element | O| Expected 4 | Observed 4 Element |FE| Expected 1 | Observed 1 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond O2A - CAA = 1.347 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.01) For: C-O partial double Bond CAA - O1A = 1.214 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.19 (devn. 0.02) For: C-O shortened double; range 1.17-1.207 Bond CAA - CC5 = 1.475 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 CC5 - CC6 = 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 CC5 - CC4 = 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 CC6 - CC1 = 1.409 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 CC1 - CC2 = 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 CC1 - NA = 1.373 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond CC2 - CC3 = 1.416 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 CC2 - NB = 1.369 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.03) For: C-N partial double; range 1.322-1.352 Bond CC3 - CC4 = 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 NA - CA = 1.298 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.04) For: C-N partial double; range 1.322-1.352 Bond NA - FE = 1.867 A (cutoff : 2.370) Nr of entries in library : ( 0) Bond CA - CA1 = 1.458 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 CA1 - CA6 = 1.404 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 CA1 - CA2 = 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 CA6 - CA5 = 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 CA5 - CA4 = 1.385 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 CA4 - CA3 = 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 CA3 - CA2 = 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 CA2 - OA = 1.331 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.03) For: C-O partial double Bond OA - FE = 1.778 A (cutoff : 2.370) Nr of entries in library : ( 0) Bond FE - OB = 1.778 A (cutoff : 2.370) Nr of entries in library : ( 0) Bond FE - NB = 1.867 A (cutoff : 2.370) Nr of entries in library : ( 0) Bond OB - CB2 = 1.330 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.36 (devn. 0.03) For: C-O partial double Bond CB2 - CB3 = 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 CB2 - CB1 = 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 CB3 - CB4 = 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 CB4 - CB5 = 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 CB5 - CB6 = 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 CB6 - CB1 = 1.404 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 CB1 - CB = 1.457 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 CB - NB = 1.299 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.04) For: C-N partial double; range 1.322-1.352 Nr of bonds found : ( 33) 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) Oxygen O2A Nbrs: 1 ~Hs: 1 Carbon CAA Nbrs: 3 ~Hs: 0 Oxygen O1A Nbrs: 1 ~Hs: 0 Carbon CC5 Nbrs: 3 ~Hs: 0 Carbon CC6 Nbrs: 2 ~Hs: 1 Carbon CC1 Nbrs: 3 ~Hs: 0 Carbon CC2 Nbrs: 3 ~Hs: 0 Carbon CC3 Nbrs: 2 ~Hs: 1 Carbon CC4 Nbrs: 2 ~Hs: 1 Nitrogen NA Nbrs: 3 ~Hs: 0 Carbon CA Nbrs: 2 ~Hs: 1 Carbon CA1 Nbrs: 3 ~Hs: 0 Carbon CA6 Nbrs: 2 ~Hs: 1 Carbon CA5 Nbrs: 2 ~Hs: 1 Carbon CA4 Nbrs: 2 ~Hs: 1 Carbon CA3 Nbrs: 2 ~Hs: 1 Carbon CA2 Nbrs: 3 ~Hs: 0 Oxygen OA Nbrs: 2 ~Hs: 0 Oxygen OB Nbrs: 2 ~Hs: 0 Carbon CB2 Nbrs: 3 ~Hs: 0 Carbon CB3 Nbrs: 2 ~Hs: 1 Carbon CB4 Nbrs: 2 ~Hs: 1 Carbon CB5 Nbrs: 2 ~Hs: 1 Carbon CB6 Nbrs: 2 ~Hs: 1 Carbon CB1 Nbrs: 3 ~Hs: 0 Carbon CB Nbrs: 2 ~Hs: 1 Nitrogen NB Nbrs: 3 ~Hs: 0 Est. total nr of hydrogens : ( 14) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- O2A CAA O1A 120.03 O2A CAA CC5 119.97 O1A CAA CC5 120.00 CAA CC5 CC6 120.02 CAA CC5 CC4 120.05 CC6 CC5 CC4 119.93 CC5 CC6 CC1 120.13 CC6 CC1 CC2 119.41 CC6 CC1 NA 124.72 CC2 CC1 NA 115.87 CC1 CC2 CC3 119.64 CC1 CC2 NB 115.96 CC3 CC2 NB 124.40 CC2 CC3 CC4 120.74 CC5 CC4 CC3 120.15 CC1 NA CA 125.42 CC1 NA FE 110.29 CA NA FE 124.29 NA CA CA1 125.70 CA CA1 CA6 118.78 CA CA1 CA2 121.32 CA6 CA1 CA2 119.90 CA1 CA6 CA5 120.22 CA6 CA5 CA4 119.92 CA5 CA4 CA3 120.42 CA4 CA3 CA2 120.71 CA1 CA2 CA3 118.82 CA1 CA2 OA 123.19 CA3 CA2 OA 117.99 CA2 OA FE 128.95 NA FE OA 96.56 NA FE OB 175.96 NA FE NB 87.50 OA FE OB 79.45 OA FE NB 175.90 OB FE NB 96.48 FE OB CB2 128.97 OB CB2 CB3 117.96 OB CB2 CB1 123.32 CB3 CB2 CB1 118.72 CB2 CB3 CB4 120.76 CB3 CB4 CB5 120.41 CB4 CB5 CB6 119.95 CB5 CB6 CB1 120.19 CB2 CB1 CB6 119.97 CB2 CB1 CB 121.22 CB6 CB1 CB 118.81 CB1 CB NB 125.69 CC2 NB FE 110.37 CC2 NB CB 125.31 FE NB CB 124.32 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- O2A CAA CC5 CC6 -179.90 Flat ? O2A CAA CC5 CC4 0.07 Flat ? O1A CAA CC5 CC6 0.03 Flat ? O1A CAA CC5 CC4 180.00 Flat ? CAA CC5 CC6 CC1 -179.89 Flat ? CC4 CC5 CC6 CC1 0.14 Flat ? CAA CC5 CC4 CC3 179.81 Flat ? CC6 CC5 CC4 CC3 -0.22 Flat ? CC5 CC6 CC1 CC2 0.18 Flat ? CC5 CC6 CC1 NA -179.90 Flat ? CC6 CC1 CC2 CC3 -0.42 Flat ? CC6 CC1 CC2 NB 179.42 Flat ? NA CC1 CC2 CC3 179.66 Flat ? NA CC1 CC2 NB -0.51 Flat ? CC6 CC1 NA CA 0.21 Flat ? CC6 CC1 NA FE -179.81 Flat ? CC2 CC1 NA CA -179.87 Flat ? CC2 CC1 NA FE 0.11 Flat ? CC1 CC2 CC3 CC4 0.34 Flat ? NB CC2 CC3 CC4 -179.48 Flat ? CC1 CC2 NB FE 0.64 Flat ? CC1 CC2 NB CB -179.22 Flat ? CC3 CC2 NB FE -179.54 Flat ? CC3 CC2 NB CB 0.61 Flat ? CC2 CC3 CC4 CC5 -0.02 Flat ? CC1 NA CA CA1 -179.61 Flat ? FE NA CA CA1 0.41 Flat ? CC1 NA FE OA 179.63 Flat ? CC1 NA FE OB 170.61 Flat ? CC1 NA FE NB 0.20 Flat ? CA NA FE OA -0.39 Flat ? CA NA FE OB -9.41 Flat ? CA NA FE NB -179.82 Flat ? NA CA CA1 CA6 179.81 Flat ? NA CA CA1 CA2 -0.19 Flat ? CA CA1 CA6 CA5 -179.94 Flat ? CA2 CA1 CA6 CA5 0.05 Flat ? CA CA1 CA2 CA3 179.91 Flat ? CA CA1 CA2 OA 0.02 Flat ? CA6 CA1 CA2 CA3 -0.09 Flat ? CA6 CA1 CA2 OA -179.98 Flat ? CA1 CA6 CA5 CA4 -0.01 Flat ? CA6 CA5 CA4 CA3 0.00 Flat ? CA5 CA4 CA3 CA2 -0.04 Flat ? CA4 CA3 CA2 CA1 0.08 Flat ? CA4 CA3 CA2 OA 179.98 Flat ? CA1 CA2 OA FE -0.11 Flat ? CA3 CA2 OA FE 180.00 Flat ? CA2 OA FE NA 0.25 Flat ? CA2 OA FE OB 179.60 Flat ? CA2 OA FE NB 172.35 Flat ? NA FE OB CB2 -170.21 Flat ? OA FE OB CB2 -179.33 Flat ? NB FE OB CB2 0.15 Flat ? NA FE NB CC2 -0.46 Flat ? NA FE NB CB 179.40 Flat ? OA FE NB CC2 -172.60 Flat ? OA FE NB CB 7.25 Flat ? OB FE NB CC2 -179.78 Flat ? OB FE NB CB 0.08 Flat ? FE OB CB2 CB3 179.80 Flat ? FE OB CB2 CB1 -0.30 Flat ? OB CB2 CB3 CB4 179.97 Flat ? CB1 CB2 CB3 CB4 0.07 Flat ? OB CB2 CB1 CB6 -179.90 Flat ? OB CB2 CB1 CB 0.20 Flat ? CB3 CB2 CB1 CB6 0.00 Flat ? CB3 CB2 CB1 CB -179.90 Flat ? CB2 CB3 CB4 CB5 -0.06 Flat ? CB3 CB4 CB5 CB6 0.00 Flat ? CB4 CB5 CB6 CB1 0.06 Flat ? CB5 CB6 CB1 CB2 -0.06 Flat ? CB5 CB6 CB1 CB 179.84 Flat ? CB2 CB1 CB NB 0.03 Flat ? CB6 CB1 CB NB -179.86 Flat ? CB1 CB NB CC2 179.67 Flat ? CB1 CB NB FE -0.16 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- CAA O2A O1A CC5 -0.04 CC5 CAA CC6 CC4 -0.02 CC1 CC6 CC2 NA -0.04 CC2 CC1 CC3 NB -0.10 NA CC1 CA FE -0.01 CA1 CA CA6 CA2 0.00 CA2 CA1 CA3 OA 0.06 --- Atom with 4 or more non-H neighbours --- FE NA OA OB 0.50 FE OA OB NB 0.36 FE OB NB NA 0.49 FE NB NA OA 0.37 CB2 OB CB3 CB1 -0.06 CB1 CB2 CB6 CB 0.06 NB CC2 FE CB 0.07 Number of possible flat planes : ( 91) Looking for more planes ... Number of possible flat planes : ( 106) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -7.671E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.557E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.685E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.250E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.601E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.631E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.569E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.905E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.614E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.768E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.011E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.381E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.609E-11) WARNING - Reset negative RMSD in LSQGJK : ( -3.268E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.259E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.311E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.569E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.905E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.614E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.508E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.300E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.200E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.427E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.609E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.703E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.313E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.405E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.259E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.311E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.608E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.570E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.614E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.214E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.601E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.206E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.609E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.405E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.631E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.311E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.608E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.570E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.614E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.334E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.094E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.427E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.728E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.347E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.331E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.071E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.577E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.985E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.280E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.883E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.430E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.702E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.921E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.109E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.169E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.766E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.748E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.876E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.188E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.280E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.210E-13) WARNING - Reset negative RMSD in LSQGJK : ( -8.277E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.883E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.381E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.609E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.071E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.903E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.366E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.011E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.059E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.736E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.008E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.782E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.840E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.985E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.010E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.618E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.455E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.355E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.748E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.071E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.268E-15) WARNING - Reset negative RMSD in LSQGJK : ( -1.899E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.411E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.167E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.095E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.747E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.035E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.989E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.585E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.832E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.673E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.899E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.289E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.494E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.989E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.333E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.430E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.415E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.397E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.248E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.700E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.349E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.720E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.213E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.266E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.074E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.494E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.978E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.094E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.739E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.921E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.330E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.166E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.504E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.092E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.785E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.022E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.849E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.122E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.455E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.917E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.351E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.347E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.353E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.313E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.096E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.876E-10) WARNING - Reset negative RMSD in LSQGJK : ( -7.304E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.678E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.545E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.109E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.702E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.600E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.849E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.515E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.358E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.407E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.137E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.665E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.883E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.621E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.188E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.499E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.105E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.473E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.908E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.615E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.137E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.353E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.536E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.863E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.798E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.995E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.415E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.336E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.890E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.430E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.017E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.327E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.592E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.538E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.092E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.230E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.580E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.374E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.472E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.351E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.730E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.823E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.650E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.339E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.805E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.939E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.004E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.609E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.741E-11) WARNING - Reset negative RMSD in LSQGJK : ( -3.677E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.278E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.545E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.082E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.954E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.482E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.499E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.236E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.230E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.420E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.985E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.564E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.954E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.450E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.935E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.230E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.239E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.915E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.603E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.368E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.914E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.365E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.739E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.702E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.557E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.113E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.330E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.921E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.131E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.045E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.035E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.265E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.557E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.204E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.243E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.819E-10) WARNING - Reset negative RMSD in LSQGJK : ( -7.083E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.531E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.769E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.274E-12) WARNING - Reset negative RMSD in LSQGJK : ( -1.448E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.433E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.219E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.819E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.034E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.050E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.553E-10) WARNING - Reset negative RMSD in LSQGJK : ( -7.778E-10) WARNING - Reset negative RMSD in LSQGJK : ( -7.503E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.537E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.214E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.022E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.548E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.136E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.318E-12) WARNING - Reset negative RMSD in LSQGJK : ( -2.188E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.676E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.452E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.187E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.349E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.013E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.528E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.317E-12) WARNING - Reset negative RMSD in LSQGJK : ( -7.917E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.259E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.050E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.347E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.594E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.778E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.528E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.523E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.436E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.146E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.394E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.437E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.340E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.076E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.318E-12) WARNING - Reset negative RMSD in LSQGJK : ( -1.143E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.917E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.093E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.819E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.505E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.417E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.759E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.988E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.823E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.023E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.201E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.368E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.204E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.033E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.886E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.762E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.059E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.599E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.008E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.959E-16) WARNING - Reset negative RMSD in LSQGJK : ( -9.782E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.443E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.050E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.336E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.737E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.179E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.260E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.823E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.503E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.167E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.076E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.501E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.810E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.502E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.366E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.889E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.451E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.332E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.769E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.087E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.609E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.487E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.450E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.985E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.592E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.900E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.071E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.360E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.959E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.408E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.052E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.896E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.043E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.501E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.441E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.104E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.434E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.759E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.079E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.313E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.756E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.218E-11) WARNING - Reset negative RMSD in LSQGJK : ( -8.224E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.856E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.406E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.219E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.638E-11) WARNING - Reset negative RMSD in LSQGJK : ( -3.339E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.988E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.370E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.607E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.385E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.584E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.298E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.007E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.596E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.985E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.050E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.833E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.115E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.087E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.143E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.281E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.743E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.088E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.040E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.843E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.767E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.418E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.914E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.366E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.896E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.256E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.109E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.240E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.000E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.292E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.197E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.265E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.750E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.009E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.454E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.498E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.179E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.050E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.065E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.273E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.229E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.784E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.237E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.584E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.177E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.295E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.179E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.827E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.869E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.781E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.916E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.949E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.772E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.074E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.087E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.457E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.015E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.040E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.949E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.246E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.772E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.984E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.331E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.357E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.329E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.213E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.040E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.909E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.545E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.066E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.100E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.390E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.394E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.527E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.191E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.077E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.523E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.622E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.332E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.189E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.691E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.934E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.279E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.694E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.329E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.261E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.040E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.763E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.425E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.096E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.079E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.169E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.627E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.499E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.153E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.300E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.063E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.482E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.143E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.622E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.096E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.226E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.913E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.100E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.979E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.392E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.394E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.482E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.143E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.096E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.884E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.039E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.212E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.913E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.284E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.019E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.979E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.397E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.300E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.270E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.355E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.103E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.586E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.127E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.916E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.756E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.791E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.564E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.137E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.713E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.261E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.425E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.189E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.066E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.264E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.527E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.397E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.224E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.191E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.366E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.930E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.096E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.845E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.843E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.934E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.264E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.081E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.638E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.503E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.355E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.127E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.915E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.669E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.762E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.046E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.126E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.392E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.164E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.527E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.224E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.191E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.143E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.524E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.189E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.934E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.164E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.638E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.175E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.947E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.042E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.355E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.127E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.915E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.756E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.791E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.068E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.893E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.457E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.012E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.292E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.842E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.324E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.275E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.323E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.711E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.529E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.108E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.176E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.292E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.842E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.324E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.826E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.186E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.155E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.303E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.900E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.451E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.879E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.512E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.839E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.642E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.200E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.884E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.096E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.033E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.765E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.556E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.155E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.804E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.172E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.220E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.260E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.398E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.419E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.101E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.382E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.603E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.585E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.389E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.303E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.804E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.549E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.509E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.812E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.132E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.367E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.699E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.816E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.355E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.522E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.177E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.433E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.585E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.166E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.109E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.903E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.110E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.164E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.945E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.089E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.647E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.863E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.454E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.441E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.172E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.903E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.686E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.825E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.162E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.131E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.614E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.441E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.914E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.658E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.202E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.485E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.458E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.105E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.832E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.201E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.946E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.065E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.552E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.126E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.366E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.473E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.868E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.394E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.385E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.707E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.411E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.492E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.126E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.120E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.967E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.868E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.641E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.770E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.824E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.981E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.179E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.937E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.970E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.677E-10) WARNING - Reset negative RMSD in LSQGJK : ( -8.485E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.367E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.498E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.473E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.127E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.203E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.161E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.705E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.094E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.460E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.731E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.418E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.377E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.764E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.176E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.261E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.407E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.626E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.549E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.120E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.203E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.409E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.949E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.626E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.878E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.539E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.482E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.367E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.881E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.127E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.469E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.259E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.490E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.221E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.140E-11) WARNING - Reset negative RMSD in LSQGJK : ( -5.296E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.173E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.646E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.780E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.577E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.539E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.417E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.155E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.240E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.207E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.202E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.278E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.397E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.543E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.857E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.665E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.065E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.046E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.126E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.654E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.201E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.915E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.995E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.483E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.108E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.291E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.443E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.162E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.324E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.202E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.896E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.777E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.818E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.886E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.443E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.116E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.220E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.525E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.181E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.219E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.663E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.969E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.552E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.661E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.902E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.664E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.260E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.135E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.573E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.075E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.301E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.622E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.586E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.665E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.552E-10) WARNING - Reset negative RMSD in LSQGJK : ( -9.177E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.755E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.586E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.230E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.672E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.549E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.682E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.219E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.663E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.381E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.969E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.046E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.898E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.315E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.549E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.221E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.666E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.766E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.387E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.586E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.201E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.946E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.180E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.151E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.754E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.388E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.664E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.135E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.451E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.260E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.766E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.622E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.586E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.622E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.946E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.841E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.842E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.130E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.252E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.197E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.976E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.712E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.710E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.379E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.789E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.595E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.708E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.399E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.667E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.902E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.854E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.596E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.171E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.709E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.456E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.875E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.122E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.854E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.240E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.095E-14) WARNING - Reset negative RMSD in LSQGJK : ( -3.664E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.135E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.451E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.260E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.075E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.791E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.301E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.622E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.586E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.622E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.946E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.221E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.116E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.617E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.584E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.253E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.250E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.712E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.637E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.132E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.191E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.183E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.708E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.399E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.391E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.586E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.596E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.260E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.573E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.075E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.301E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.622E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.586E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.201E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.665E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.851E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.617E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.584E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.502E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.538E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.312E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.976E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.407E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.207E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.832E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.993E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.132E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.124E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.903E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.595E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.426E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.053E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.026E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.913E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.898E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.130E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.401E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.442E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.764E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.153E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.285E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.207E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.639E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.018E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.994E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.508E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.449E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.048E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.319E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.274E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.763E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.639E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.018E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.014E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.994E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.508E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.995E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.587E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.166E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.769E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.701E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.586E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.048E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.947E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.267E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.680E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.697E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.449E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.641E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.409E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.377E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.780E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.234E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.605E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.522E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.857E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.665E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.180E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.046E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.200E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.736E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.593E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.547E-15) WARNING - Reset negative RMSD in LSQGJK : ( -1.082E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.059E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.766E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.071E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.562E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.985E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.998E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.937E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.277E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.071E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.547E-15) WARNING - Reset negative RMSD in LSQGJK : ( -4.059E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.766E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.998E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.277E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.874E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.911E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.169E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.682E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.329E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.099E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.614E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.078E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.197E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.280E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.081E-13) WARNING - Reset negative RMSD in LSQGJK : ( -2.559E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.908E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.896E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.144E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.694E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.228E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.824E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.925E-11) WARNING - Reset negative RMSD in LSQGJK : ( -2.570E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.727E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.089E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.166E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.954E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.191E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.759E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.810E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.695E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.104E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.717E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.274E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.086E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.107E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.410E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.299E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.219E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.627E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.525E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.300E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.285E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.674E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.470E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.482E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.169E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.164E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.694E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.397E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.989E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.355E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.103E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.933E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.916E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.756E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.791E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.155E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.158E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.031E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.971E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.605E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.998E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.127E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.674E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.310E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.445E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.304E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.408E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.830E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.563E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.278E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.417E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.501E-11) WARNING - Reset negative RMSD in LSQGJK : ( -9.180E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.981E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.901E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.370E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.480E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.229E-11) WARNING - Reset negative RMSD in LSQGJK : ( -8.142E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.680E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.654E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.768E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.473E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.120E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.592E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.303E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.223E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.965E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.272E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.717E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.602E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.237E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.575E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.261E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.407E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.038E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.177E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.915E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.841E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.757E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.842E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.449E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.219E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.456E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.894E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.161E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.969E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.046E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.549E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.252E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.976E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.886E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.710E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.637E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.789E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.426E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.708E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.448E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.917E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.203E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.155E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.432E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.746E-10) WARNING - Reset negative RMSD in LSQGJK : ( -2.164E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.107E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.427E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.441E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.577E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.539E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.728E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.557E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.427E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.059E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.766E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.782E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.748E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.876E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.280E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.333E-12) WARNING - Reset negative RMSD in LSQGJK : ( -3.883E-10) WARNING - Reset negative RMSD in LSQGJK : ( -4.557E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.113E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.739E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.702E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.226E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.921E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.721E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.131E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.092E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.230E-11) WARNING - Reset negative RMSD in LSQGJK : ( -1.095E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.747E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.918E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.989E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.662E-10) WARNING - Reset negative RMSD in LSQGJK : ( -3.091E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.903E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.381E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.609E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.911E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.059E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.405E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.008E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.639E-12) WARNING - Reset negative RMSD in LSQGJK : ( -9.782E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.840E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.985E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.010E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.179E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.336E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.737E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.764E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.260E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.749E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.501E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.305E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.121E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.654E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.861E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.674E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.422E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.219E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.357E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.182E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.713E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.261E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.489E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.909E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.545E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.066E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.564E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.766E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.713E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.682E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.261E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.490E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.106E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.425E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.189E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.545E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.477E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.066E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.146E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.394E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.201E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.224E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.191E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.143E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.910E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.744E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.622E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.884E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.237E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.934E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.556E-09) WARNING - Reset negative RMSD in LSQGJK : ( -5.264E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.081E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.638E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.503E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.355E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.586E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.127E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.915E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.108E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.762E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.126E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.499E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.193E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.826E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.522E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.712E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.915E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.669E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.756E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.903E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.441E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.109E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.089E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.554E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.156E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.441E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.980E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.454E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.851E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.978E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.220E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.525E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.219E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.456E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.875E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -4.840E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.122E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.046E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.854E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.667E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.902E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.596E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.504E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.709E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.013E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.456E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.875E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.921E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.122E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.871E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.875E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.529E-07) WARNING - Reset negative RMSD in LSQGJK : ( -9.252E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.851E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.135E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.573E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.075E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.923E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.622E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.586E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.665E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.675E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.851E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.536E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.116E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.617E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.221E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.047E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.250E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.789E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.710E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.637E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.132E-09) WARNING - Reset negative RMSD in LSQGJK : ( -3.191E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.183E-09) WARNING - Reset negative RMSD in LSQGJK : ( -9.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.577E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.539E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.183E-11) WARNING - Reset negative RMSD in LSQGJK : ( -4.697E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.898E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.130E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.193E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.234E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.764E-10) WARNING - Reset negative RMSD in LSQGJK : ( -1.710E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.132E-09) WARNING - Reset negative RMSD in LSQGJK : ( -6.124E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.903E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.148E-10) WARNING - Reset negative RMSD in LSQGJK : ( -5.426E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.344E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.958E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.914E-08) Removing non-unique planes ... Plane nr : ( 106) Nr of atoms : ( 28) WARNING - Reset negative RMSD in LSQGJK : ( -7.052E-10) RMSD to least-squares plane (A): ( 0.014) Atom Dist (A) CB 0.008 CB1 0.000 NB 0.016 CB2 0.000 CB6 -0.011 CC2 0.017 FE 0.022 OB 0.012 CB3 -0.010 CB5 -0.022 CC1 0.009 CC3 0.023 NA 0.012 OA 0.012 CB4 -0.022 CC6 -0.002 CC4 0.013 CA 0.008 CA2 0.005 CC5 -0.002 CA1 0.002 CA3 -0.003 CAA -0.016 CA6 -0.006 CA4 -0.011 O2A -0.014 O1A -0.030 CA5 -0.012 ------------------- ----- SUMMARY ----- ------------------- Residue type : (YOL) Identifier : ( 7820) Segment ID : ( ) Nr of atoms : ( 28) List of elements (from file) : ( C21 H14 FE N2 O4 2+) Deduced formula : (C21 N2 O4 FE1) Guestimated total nr of Hs : ( 14) Nr of extra examples : ( 0) Nr of distances < 0.8 A : ( 0) Nr of bond angles < 80 degrees : ( 0) Nr of bonds found : ( 33) ... bonds without ideal value : ( 4) ... bonds near ideal value : ( 29) ... bonds far from ideal value : ( 0) -"- % : ( 0.000) Nr of angles found : ( 51) Nr of dihedrals found : ( 77) Nr of atoms with impropers : ( 11) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 1)