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 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER) > (REMARK ANP Part of HIC-Up: http://xray.bmc.uu.se/hicup) > (REMARK ANP Extracted from PDB file pdb2qoc.ent) > (REMARK ANP Formula C10 H17 N6 O12 P3) Formula : (ANP C10 H17 N6 O12 P3) > (REMARK ANP Nr of non-hydrogen atoms 31) > (REMARK ANP Eigen-values covariance X/Y/Z 507.2 69.9 41.7) > (REMARK ANP Residue type ANP) > (REMARK ANP Residue name 1634) > (REMARK ANP Original residue name (for O) $A949) > (REMARK ANP RESOLUTION. 1.25 ANGSTROMS.) > (REMARK ANP occurs in 100 other PDB entries) > (REMARK ANP Also in <1.5A : 1GS5 1NN5 2QQ0 2SRC) > (REMARK ANP Resolution (A) : 1.50 1.50 1.50 1.50) > (REMARK ANP Also in 1.5-2.0A : 2QO9 1E2F 1E9C 1ID0 1NMY 1O6L 1QPC 2Q7D 2QOQ 2PVR) > (REMARK ANP Resolution (A) : 1.55 1.60 1.60 1.60 1.60 1.60 1.60 1.60 1.60 1.60) > (REMARK ANP Also in 1.5-2.0A : 2QO7 1JKL 2IVN 3BW5 1E9B 1O6K 1P3D 1D2N 1EYZ 1EZ1) > (REMARK ANP Resolution (A) : 1.60 1.62 1.65 1.66 1.70 1.70 1.70 1.75 1.75 1.75) > (REMARK ANP Also in 1.5-2.0A : 1NMZ 2DXD 2E8A 1H72 1I59 1IG1 1J1B 1M0W 1PVG 2Q7E) > (REMARK ANP Resolution (A) : 1.75 1.77 1.77 1.80 1.80 1.80 1.80 1.80 1.80 1.80) > (REMARK ANP Also in 1.5-2.0A : 1GSJ 1NWK 1VFV 1LP4 2E0A 1ZXM 1B63 1IR3 1NN1 1QZR) > (REMARK ANP Resolution (A) : 1.85 1.85 1.85 1.86 1.86 1.87 1.90 1.90 1.90 1.90) > (REMARK ANP Also in 1.5-2.0A : 2C99 2I1Q 2JDI 2P0A 3B7G 1JPA 2C49 2QT0 1I5B 1KOR) > (REMARK ANP Resolution (A) : 1.90 1.90 1.90 1.90 1.90 1.91 1.92 1.92 1.94 1.95) > (REMARK ANP Also in 1.5-2.0A : 1OXV 1W2C 2CK3 1TQM 1ANK 1CDK 1H73 1IA9 1NHI 1T4G) > (REMARK ANP Resolution (A) : 1.95 1.95 1.90 1.99 2.00 2.00 2.00 2.00 2.00 2.00) > (REMARK ANP Also in 1.5-2.0A : 1U7E 1VPE 1YXT 1ZY5 2FPM 2FSH 2JG1) > (REMARK ANP Resolution (A) : 2.00 2.00 2.00 2.00 2.00 2.00 2.00) > (REMARK ANP Also in 2.0-2.5A : 1OJ4 2EWS 1BXR 1JQH 1MMN 1NGJ 1S16 1XMS 1XR1 2CHG) > (REMARK ANP Resolution (A) : 2.01 2.05 2.10 2.10 2.10 2.10 2.10 2.10 2.10 2.10) > (REMARK ANP Also in 2.0-2.5A : 2HW1 2VAR 1Q99 1KH3 1NGI 1DAW 1PMQ 2A2D 2C6D 2DB3) > (REMARK ANP Resolution (A) : 2.10 2.10 2.11 2.15 2.15 2.20 2.20 2.20 2.20 2.20) > (REMARK ANP Also in 2.0-2.5A : 2MJP 2QCS 2J0S 2QWR 1QHA 1V8K 1EI1 1JNK 1MQB) > (REMARK ANP Resolution (A) : 2.20 2.20 2.21 2.21 2.25 2.25 2.30 2.30 2.30) > (REMARK ANP) Using residue : (ANP) Identifier : ( 1634) Segment ID : ( ) Using formula : ( C10 H17 N6 O12 P3) Element ? | C| Carbon | 6 10 Element ? | H| Hydrogen | 1 17 Element ? | N| Nitrogen | 7 6 Element ? | O| Oxygen | 8 12 Element ? | P| Phosphorous | 15 3 Atom # 1 = PG @ 1.234 -0.215 -6.949 1.00 20.00 Atom # 2 = O1G @ 1.771 1.152 -6.769 1.00 20.00 Atom # 3 = O2G @ 2.156 -1.020 -7.994 1.00 20.00 Atom # 4 = O3G @ -0.270 -0.130 -7.515 1.00 20.00 Atom # 5 = PB @ 0.253 -0.119 -4.435 1.00 20.00 Atom # 6 = O1B @ 0.805 1.246 -4.293 1.00 20.00 Atom # 7 = O2B @ -1.235 -0.036 -5.043 1.00 20.00 Atom # 8 = N3B @ 1.232 -1.016 -5.469 1.00 20.00 Atom # 9 = PA @ -0.744 0.075 -2.058 1.00 20.00 Atom # 10 = O1A @ -0.177 1.438 -1.953 1.00 20.00 Atom # 11 = O2A @ -2.216 0.155 -2.706 1.00 20.00 Atom # 12 = O3A @ 0.204 -0.830 -2.991 1.00 20.00 Atom # 13 = O5' @ -0.839 -0.581 -0.591 1.00 20.00 Atom # 14 = C5' @ -1.690 0.264 0.185 1.00 20.00 Atom # 15 = C4' @ -1.823 -0.305 1.598 1.00 20.00 Atom # 16 = O4' @ -0.533 -0.350 2.246 1.00 20.00 Atom # 17 = C3' @ -2.676 0.632 2.481 1.00 20.00 Atom # 18 = O3' @ -4.024 0.164 2.552 1.00 20.00 Atom # 19 = C2' @ -2.001 0.557 3.871 1.00 20.00 Atom # 20 = O2' @ -2.913 0.042 4.843 1.00 20.00 Atom # 21 = C1' @ -0.819 -0.414 3.660 1.00 20.00 Atom # 22 = N9 @ 0.344 0.021 4.436 1.00 20.00 Atom # 23 = C8 @ 1.312 0.886 4.022 1.00 20.00 Atom # 24 = N7 @ 2.195 1.050 4.964 1.00 20.00 Atom # 25 = C5 @ 1.847 0.307 6.042 1.00 20.00 Atom # 26 = C6 @ 2.408 0.084 7.311 1.00 20.00 Atom # 27 = N6 @ 3.581 0.716 7.687 1.00 20.00 Atom # 28 = N1 @ 1.783 -0.741 8.143 1.00 20.00 Atom # 29 = C2 @ 0.664 -1.348 7.793 1.00 20.00 Atom # 30 = N3 @ 0.106 -1.174 6.613 1.00 20.00 Atom # 31 = C4 @ 0.659 -0.366 5.714 1.00 20.00 > (REMARK ANP ENDHET) Nr of atoms read : ( 31) Nr of extra examples : ( 0) Expected formula : ( C10 H17 N6 O12 P3) Observed formula : (C10 N6 O12 P3) Element | H| Expected 17 | Observed 0 Element | C| Expected 10 | Observed 10 Element | N| Expected 6 | Observed 6 Element | O| Expected 12 | Observed 12 Element | P| Expected 3 | Observed 3 Expected and observed formulae agree (ignoring any hydrogens) ! Looking for bonded atoms ... Bond PG - O1G = 1.480 A (cutoff : 2.080) Nr of entries in library : ( 2) >>> WARNING - Too far from ideal 1.38 (devn. 0.10) For: O-P double Bond PG - O2G = 1.609 A (cutoff : 2.080) Nr of entries in library : ( 2) Closest to 1.63 (devn. 0.02) For: O-P single Bond PG - O3G = 1.609 A (cutoff : 2.080) Nr of entries in library : ( 2) Closest to 1.63 (devn. 0.02) For: O-P single Bond PG - N3B = 1.683 A (cutoff : 2.080) Nr of entries in library : ( 0) Bond PB - O1B = 1.479 A (cutoff : 2.080) Nr of entries in library : ( 2) >>> WARNING - Too far from ideal 1.38 (devn. 0.10) For: O-P double Bond PB - O2B = 1.610 A (cutoff : 2.080) Nr of entries in library : ( 2) Closest to 1.63 (devn. 0.02) For: O-P single Bond PB - N3B = 1.683 A (cutoff : 2.080) Nr of entries in library : ( 0) Bond PB - O3A = 1.610 A (cutoff : 2.080) Nr of entries in library : ( 2) Closest to 1.63 (devn. 0.02) For: O-P single Bond PA - O1A = 1.480 A (cutoff : 2.080) Nr of entries in library : ( 2) >>> WARNING - Too far from ideal 1.38 (devn. 0.10) For: O-P double Bond PA - O2A = 1.610 A (cutoff : 2.080) Nr of entries in library : ( 2) Closest to 1.63 (devn. 0.02) For: O-P single Bond PA - O3A = 1.609 A (cutoff : 2.080) Nr of entries in library : ( 2) Closest to 1.63 (devn. 0.02) For: O-P single Bond PA - O5' = 1.610 A (cutoff : 2.080) Nr of entries in library : ( 2) Closest to 1.63 (devn. 0.02) For: O-P single Bond O5' - C5' = 1.428 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C5' - C4' = 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 C4' - O4' = 1.444 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.01) For: C-O single Bond C4' - C3' = 1.544 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond O4' - C1' = 1.444 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.01) For: C-O single Bond C3' - O3' = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C3' - C2' = 1.547 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.02) For: C-C single; range 1.49-1.54 Bond C2' - O2' = 1.429 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.43 (devn. 0.00) For: C-O single Bond C2' - C1' = 1.544 A (cutoff : 1.710) Nr of entries in library : ( 5) Closest to 1.53 (devn. 0.01) For: C-C single; range 1.49-1.54 Bond C1' - N9 = 1.464 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 N9 - C8 = 1.363 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond N9 - C4 = 1.372 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 C8 - N7 = 1.302 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 N7 - C5 = 1.355 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 C5 - C6 = 1.405 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 C5 - C4 = 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 C6 - N6 = 1.384 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 C6 - N1 = 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 N1 - C2 = 1.320 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond C2 - N3 = 1.317 A (cutoff : 1.710) Nr of entries in library : ( 4) Closest to 1.34 (devn. 0.02) For: C-N partial double; range 1.322-1.352 Bond N3 - C4 = 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 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 O1G Nbrs: 1 ~Hs: 1 Oxygen O2G Nbrs: 1 ~Hs: 1 Oxygen O3G Nbrs: 1 ~Hs: 1 Oxygen O1B Nbrs: 1 ~Hs: 1 Oxygen O2B Nbrs: 1 ~Hs: 1 Nitrogen N3B Nbrs: 2 ~Hs: 1 Oxygen O1A Nbrs: 1 ~Hs: 1 Oxygen O2A Nbrs: 1 ~Hs: 1 Oxygen O3A Nbrs: 2 ~Hs: 0 Oxygen O5' Nbrs: 2 ~Hs: 0 Carbon C5' Nbrs: 2 ~Hs: 2 Carbon C4' Nbrs: 3 ~Hs: 1 Oxygen O4' Nbrs: 2 ~Hs: 0 Carbon C3' Nbrs: 3 ~Hs: 1 Oxygen O3' Nbrs: 1 ~Hs: 1 Carbon C2' Nbrs: 3 ~Hs: 1 Oxygen O2' Nbrs: 1 ~Hs: 1 Carbon C1' Nbrs: 3 ~Hs: 1 Nitrogen N9 Nbrs: 3 ~Hs: 0 Carbon C8 Nbrs: 2 ~Hs: 1 Nitrogen N7 Nbrs: 2 ~Hs: 1 Carbon C5 Nbrs: 3 ~Hs: 0 Carbon C6 Nbrs: 3 ~Hs: 0 Nitrogen N6 Nbrs: 1 ~Hs: 0 Nitrogen N1 Nbrs: 2 ~Hs: 1 Carbon C2 Nbrs: 2 ~Hs: 1 Nitrogen N3 Nbrs: 2 ~Hs: 1 Carbon C4 Nbrs: 3 ~Hs: 0 Est. total nr of hydrogens : ( 21) Looking for angles ... AtmJ AtmI AtmK Angle ---- ---- ---- ----- O1G PG O2G 109.46 O1G PG O3G 109.46 O1G PG N3B 109.46 O2G PG O3G 109.48 O2G PG N3B 109.49 O3G PG N3B 109.47 O1B PB O2B 109.49 O1B PB N3B 109.50 O1B PB O3A 109.43 O2B PB N3B 109.46 O2B PB O3A 109.47 N3B PB O3A 109.47 PG N3B PB 106.70 O1A PA O2A 109.45 O1A PA O3A 109.48 O1A PA O5' 109.47 O2A PA O3A 109.46 O2A PA O5' 109.45 O3A PA O5' 109.51 PB O3A PA 106.83 PA O5' C5' 106.81 O5' C5' C4' 109.49 C5' C4' O4' 110.40 C5' C4' C3' 110.52 O4' C4' C3' 104.81 C4' O4' C1' 105.30 C4' C3' O3' 110.54 C4' C3' C2' 104.08 O3' C3' C2' 110.56 C3' C2' O2' 110.50 C3' C2' C1' 103.99 O2' C2' C1' 110.79 O4' C1' C2' 104.92 O4' C1' N9 110.39 C2' C1' N9 110.41 C1' N9 C8 126.29 C1' N9 C4 126.32 C8 N9 C4 107.40 N9 C8 N7 110.00 C8 N7 C5 109.42 N7 C5 C6 134.67 N7 C5 C4 107.12 C6 C5 C4 118.20 C5 C6 N6 120.73 C5 C6 N1 118.45 N6 C6 N1 120.81 C6 N1 C2 121.23 N1 C2 N3 122.41 C2 N3 C4 120.67 N9 C4 C5 106.06 N9 C4 N3 134.91 C5 C4 N3 119.03 Looking for dihedrals (and planes) ... AtmK AtmI AtmJ AtmL Dihedral ---- ---- ---- ---- ------- O1G PG N3B PB 59.98 O2G PG N3B PB 179.98 Flat ? O3G PG N3B PB -60.00 O1B PB N3B PG -60.02 O2B PB N3B PG 60.01 O3A PB N3B PG -179.99 Flat ? O1B PB O3A PA 60.01 O2B PB O3A PA -60.00 N3B PB O3A PA -179.99 Flat ? O1A PA O3A PB -60.00 O2A PA O3A PB 59.98 O5' PA O3A PB 179.98 Flat ? O1A PA O5' C5' 59.99 O2A PA O5' C5' -59.97 O3A PA O5' C5' -179.98 Flat ? PA O5' C5' C4' -179.98 Flat ? O5' C5' C4' O4' 61.39 O5' C5' C4' C3' 176.89 Flat ? C5' C4' O4' C1' 159.46 C3' C4' O4' C1' 40.43 C5' C4' C3' O3' 98.32 C5' C4' C3' C2' -142.96 O4' C4' C3' O3' -142.74 O4' C4' C3' C2' -24.02 C4' O4' C1' C2' -40.39 C4' O4' C1' N9 -159.35 C4' C3' C2' O2' -118.79 C4' C3' C2' C1' 0.13 Flat ? O3' C3' C2' O2' -0.08 Flat ? O3' C3' C2' C1' 118.83 C3' C2' C1' O4' 23.82 C3' C2' C1' N9 142.76 O2' C2' C1' O4' 142.54 O2' C2' C1' N9 -98.52 O4' C1' N9 C8 27.10 O4' C1' N9 C4 -152.97 C2' C1' N9 C8 -88.46 C2' C1' N9 C4 91.46 C1' N9 C8 N7 179.96 Flat ? C4 N9 C8 N7 0.02 Flat ? C1' N9 C4 C5 -179.71 Flat ? C1' N9 C4 N3 0.08 Flat ? C8 N9 C4 C5 0.23 Flat ? C8 N9 C4 N3 -179.98 Flat ? N9 C8 N7 C5 -0.28 Flat ? C8 N7 C5 C6 179.41 Flat ? C8 N7 C5 C4 0.42 Flat ? N7 C5 C6 N6 0.83 Flat ? N7 C5 C6 N1 -179.53 Flat ? C4 C5 C6 N6 179.74 Flat ? C4 C5 C6 N1 -0.62 Flat ? N7 C5 C4 N9 -0.39 Flat ? N7 C5 C4 N3 179.78 Flat ? C6 C5 C4 N9 -179.58 Flat ? C6 C5 C4 N3 0.59 Flat ? C5 C6 N1 C2 0.36 Flat ? N6 C6 N1 C2 180.00 Flat ? C6 N1 C2 N3 -0.04 Flat ? N1 C2 N3 C4 0.01 Flat ? C2 N3 C4 N9 179.94 Flat ? C2 N3 C4 C5 -0.29 Flat ? Looking for impropers (and planes) ... Atm* Nbr1 Nbr2 Nbr3 Improper ---- ---- ---- ---- -------- --- Atom with 4 or more non-H neighbours --- PG O1G O2G O3G 35.85 PG O2G O3G N3B -35.85 PG O3G N3B O1G 33.82 PG N3B O1G O2G -35.58 --- Atom with 4 or more non-H neighbours --- PB O1B O2B N3B -36.43 PB O2B N3B O3A 34.98 PB N3B O3A O1B -33.81 PB O3A O1B O2B 35.84 --- Atom with 4 or more non-H neighbours --- PA O1A O2A O3A -35.84 PA O2A O3A O5' 35.25 PA O3A O5' O1A -34.11 PA O5' O1A O2A 35.88 C4' C5' O4' C3' -38.08 C3' C4' O3' C2' -38.49 C2' C3' O2' C1' -38.36 C1' O4' C2' N9 34.51 N9 C1' C8 C4 -0.04 C5 N7 C6 C4 0.70 C6 C5 N6 N1 -0.21 C4 N9 C5 N3 -0.09 Number of possible flat planes : ( 36) Looking for more planes ... Number of possible flat planes : ( 45) Expanding planes ... WARNING - Reset negative RMSD in LSQGJK : ( -1.178E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.432E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.882E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.536E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.205E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.071E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.800E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.553E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.882E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.553E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.205E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.888E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.906E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.107E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.542E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.702E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.593E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.395E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.294E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.356E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.553E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.678E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.942E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.593E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.291E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.141E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.230E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.194E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.672E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.334E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.529E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.567E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.678E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.617E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.838E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.633E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.833E-09) WARNING - Reset negative RMSD in LSQGJK : ( -2.561E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.485E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.851E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.672E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.701E-08) WARNING - Reset negative RMSD in LSQGJK : ( -9.651E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.128E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.389E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.064E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.350E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.128E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.064E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.347E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.893E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.388E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.476E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.405E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.072E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.676E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.116E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.060E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.277E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.117E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.085E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.952E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.745E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.035E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.024E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.035E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.613E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.328E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.821E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.117E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.636E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.680E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.788E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.406E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.588E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.395E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.952E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.479E-07) WARNING - Reset negative RMSD in LSQGJK : ( -5.117E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.128E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.114E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.745E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.102E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-08) WARNING - Reset negative RMSD in LSQGJK : ( -5.413E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.523E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.676E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.004E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.615E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.735E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.174E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.615E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.015E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.620E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.859E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.366E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.523E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.288E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.082E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.552E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.627E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.297E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.755E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.623E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.596E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.615E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.552E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.326E-07) WARNING - Reset negative RMSD in LSQGJK : ( -6.676E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.430E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.428E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.331E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.834E-09) WARNING - Reset negative RMSD in LSQGJK : ( -1.654E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.461E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.708E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.222E-07) WARNING - Reset negative RMSD in LSQGJK : ( -8.099E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.038E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.371E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.520E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.384E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.678E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.475E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.272E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.060E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.482E-07) WARNING - Reset negative RMSD in LSQGJK : ( -2.051E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.162E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.294E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.552E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.178E-07) WARNING - Reset negative RMSD in LSQGJK : ( -3.636E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.240E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.593E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.395E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.141E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.436E-08) WARNING - Reset negative RMSD in LSQGJK : ( -3.499E-08) WARNING - Reset negative RMSD in LSQGJK : ( -8.672E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.064E-07) WARNING - Reset negative RMSD in LSQGJK : ( -4.258E-08) WARNING - Reset negative RMSD in LSQGJK : ( -1.350E-07) WARNING - Reset negative RMSD in LSQGJK : ( -1.061E-07) WARNING - Reset negative RMSD in LSQGJK : ( -7.660E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.375E-08) WARNING - Reset negative RMSD in LSQGJK : ( -6.829E-08) WARNING - Reset negative RMSD in LSQGJK : ( -7.615E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.375E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.967E-09) WARNING - Reset negative RMSD in LSQGJK : ( -8.149E-09) WARNING - Reset negative RMSD in LSQGJK : ( -7.788E-08) WARNING - Reset negative RMSD in LSQGJK : ( -4.281E-08) WARNING - Reset negative RMSD in LSQGJK : ( -2.199E-07) Removing non-unique planes ... Plane nr : ( 8) Nr of atoms : ( 4) RMSD to least-squares plane (A): ( 0.001) Atom Dist (A) C4' -0.001 C3' 0.001 C2' -0.001 C1' 0.001 Plane nr : ( 9) Nr of atoms : ( 4) WARNING - Reset negative RMSD in LSQGJK : ( -1.521E-07) RMSD to least-squares plane (A): ( 0.000) Atom Dist (A) O3' 0.000 C3' 0.000 C2' 0.000 O2' 0.000 Plane nr : ( 40) Nr of atoms : ( 10) WARNING - Reset negative RMSD in LSQGJK : ( -1.141E-08) RMSD to least-squares plane (A): ( 0.019) Atom Dist (A) C5' -0.024 O5' -0.005 C4' -0.014 PA -0.016 C3' 0.044 O3A 0.003 PB -0.009 N3B 0.010 PG -0.004 O2G 0.014 Plane nr : ( 45) Nr of atoms : ( 11) WARNING - Reset negative RMSD in LSQGJK : ( -6.128E-08) RMSD to least-squares plane (A): ( 0.002) Atom Dist (A) N3 0.000 C2 0.000 C4 0.000 N1 0.000 N9 -0.001 C5 0.006 C6 -0.001 C1' 0.000 C8 -0.001 N7 -0.001 N6 -0.001 ------------------- ----- SUMMARY ----- ------------------- Residue type : (ANP) Identifier : ( 1634) Segment ID : ( ) Nr of atoms : ( 31) List of elements (from file) : ( C10 H17 N6 O12 P3) Deduced formula : (C10 N6 O12 P3) Guestimated total nr of Hs : ( 21) 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 : ( 2) ... bonds near ideal value : ( 28) ... bonds far from ideal value : ( 3) -"- % : ( 9.091) Nr of angles found : ( 52) Nr of dihedrals found : ( 61) Nr of atoms with impropers : ( 11) ... imprs far from ideal value : ( 0) -"- % : ( 0.000) Nr of flat planes : ( 4)