============ PROCESS INFORMATION ============= ||=====================Job description====================================|| You will get an output cif file for a list of dictionary restraints based on the input cif file Your input cif file : SEC_def.cif Your monomer name : SEC The output dictionary file(cif) : SEC.cif_TMP/SEC.cif_cod.rst ||========================================================================|| The work mode is 11 NBDepth 1 inCifName SEC_def.cif libMolTabDir /zata/ccp4-6.5/share/acedrg/tables monoRootName SEC userOutName SEC.cif_TMP/SEC.cif_cod.rst Atom Name N bonding index 3 Its element type N Its ccp4 type NT2 Atom Name CA bonding index 3 Its element type C Its ccp4 type CH1 Atom Name CB bonding index 3 Its element type C Its ccp4 type CH2 Atom Name SE bonding index 0 Its element type Se Its ccp4 type SE Atom Name C bonding index 2 Its element type C Its ccp4 type C Atom Name O bonding index 0 Its element type O Its ccp4 type O O atom charge 0 connections 2 Atom Name OXT bonding index 2 Its element type O Its ccp4 type OH1 Atom 0 : Its ID : N Its Chemical Type : N Its CCP4 chemical type NT2 Its bonding index : 3 Its residue Name: SEC Its connected atoms are : CA H H2 The coords for the atom are : -0.783 1.676 -0.339 Atom 1 : Its ID : CA Its Chemical Type : C Its CCP4 chemical type CH1 Its bonding index : 3 Its residue Name: SEC Its connected atoms are : N CB C HA The coords for the atom are : -0.938 0.217 -0.405 Atom 2 : Its ID : CB Its Chemical Type : C Its CCP4 chemical type CH2 Its bonding index : 3 Its residue Name: SEC Its connected atoms are : CA SE HB2 HB3 The coords for the atom are : 0.042 -0.445 0.565 Atom 3 : Its ID : SE Its Chemical Type : Se Its CCP4 chemical type SE Its bonding index : 0 Its residue Name: SEC Its connected atoms are : CB HE The coords for the atom are : 1.879 -0.092 -0.02 Atom 4 : Its ID : C Its Chemical Type : C Its CCP4 chemical type C Its bonding index : 2 Its residue Name: SEC Its connected atoms are : CA O OXT The coords for the atom are : -2.349 -0.156 -0.027 Atom 5 : Its ID : O Its Chemical Type : O Its CCP4 chemical type O Its bonding index : 0 Its residue Name: SEC Its connected atoms are : C The coords for the atom are : -3.03 0.619 0.602 Atom 6 : Its ID : OXT Its Chemical Type : O Its CCP4 chemical type OH1 Its bonding index : 2 Its residue Name: SEC Its connected atoms are : C HXT The coords for the atom are : -2.848 -1.348 -0.389 Atom 7 : Its ID : H Its Chemical Type : H Its CCP4 chemical type H Its bonding index : 0 Its residue Name: SEC Its connected atoms are : N The coords for the atom are : -1.373 2.134 -1.017 Atom 8 : Its ID : H2 Its Chemical Type : H Its CCP4 chemical type H Its bonding index : 0 Its residue Name: SEC Its connected atoms are : N The coords for the atom are : -0.969 2.018 0.592 Atom 9 : Its ID : HA Its Chemical Type : H Its CCP4 chemical type H Its bonding index : 0 Its residue Name: SEC Its connected atoms are : CA The coords for the atom are : -0.732 -0.125 -1.419 Atom 10 : Its ID : HB2 Its Chemical Type : H Its CCP4 chemical type H Its bonding index : 0 Its residue Name: SEC Its connected atoms are : CB The coords for the atom are : -0.105 -0.037 1.565 Atom 11 : Its ID : HB3 Its Chemical Type : H Its CCP4 chemical type H Its bonding index : 0 Its residue Name: SEC Its connected atoms are : CB The coords for the atom are : -0.134 -1.521 0.582 Atom 12 : Its ID : HE Its Chemical Type : H Its CCP4 chemical type H Its bonding index : 0 Its residue Name: SEC Its connected atoms are : SE The coords for the atom are : 2.691 -0.839 1.084 Atom 13 : Its ID : HXT Its Chemical Type : H Its CCP4 chemical type H Its bonding index : 0 Its residue Name: SEC Its connected atoms are : OXT The coords for the atom are : -3.757 -1.542 -0.123 For Bond : 0 It is in Residue: SEC Its component atom1 N Its component atom2 CA For Bond : 1 It is in Residue: SEC Its component atom1 N Its component atom2 H For Bond : 2 It is in Residue: SEC Its component atom1 N Its component atom2 H2 For Bond : 3 It is in Residue: SEC Its component atom1 CA Its component atom2 CB For Bond : 4 It is in Residue: SEC Its component atom1 CA Its component atom2 C For Bond : 5 It is in Residue: SEC Its component atom1 CA Its component atom2 HA For Bond : 6 It is in Residue: SEC Its component atom1 CB Its component atom2 SE For Bond : 7 It is in Residue: SEC Its component atom1 CB Its component atom2 HB2 For Bond : 8 It is in Residue: SEC Its component atom1 CB Its component atom2 HB3 For Bond : 9 It is in Residue: SEC Its component atom1 SE Its component atom2 HE For Bond : 10 It is in Residue: SEC Its component atom1 C Its component atom2 O For Bond : 11 It is in Residue: SEC Its component atom1 C Its component atom2 OXT For Bond : 12 It is in Residue: SEC Its component atom1 OXT Its component atom2 HXT Atom ID: N Atom chemType: N Atom chemType of COD classes: N Atom ID: CA Atom chemType: C Atom chemType of COD classes: C Atom ID: CB Atom chemType: C Atom chemType of COD classes: C Atom ID: SE Atom chemType: Se Atom chemType of COD classes: Se Atom ID: C Atom chemType: C Atom chemType of COD classes: c Atom ID: O Atom chemType: O Atom chemType of COD classes: O Atom ID: OXT Atom chemType: O Atom chemType of COD classes: o Atom ID: H Atom chemType: H Atom chemType of COD classes: H Atom ID: H2 Atom chemType: H Atom chemType of COD classes: H Atom ID: HA Atom chemType: H Atom chemType of COD classes: H Atom ID: HB2 Atom chemType: H Atom chemType of COD classes: H Atom ID: HB3 Atom chemType: H Atom chemType of COD classes: H Atom ID: HE Atom chemType: H Atom chemType of COD classes: H Atom ID: HXT Atom chemType: H Atom chemType of COD classes: H Atom Name N bonding index 3 Its element type N Its ccp4 type NT2 Atom Name CA bonding index 3 Its element type C Its ccp4 type CH1 Atom Name CB bonding index 3 Its element type C Its ccp4 type CH2 Atom Name SE bonding index 0 Its element type Se Its ccp4 type SE Atom Name C bonding index 2 Its element type C Its ccp4 type C Atom Name O bonding index 0 Its element type O Its ccp4 type O O atom charge 0 connections 2 Atom Name OXT bonding index 2 Its element type O Its ccp4 type OH1 Atom N Its sp idx 3 CCP4 atom type is NT2 Atom CA Its sp idx 3 CCP4 atom type is CH1 Atom CB Its sp idx 3 CCP4 atom type is CH2 Atom SE Its sp idx 0 CCP4 atom type is SE Atom C Its sp idx 2 CCP4 atom type is C Atom O Its sp idx 0 CCP4 atom type is O Atom OXT Its sp idx 2 CCP4 atom type is OH1 Atom H Its sp idx 0 CCP4 atom type is H Atom H2 Its sp idx 0 CCP4 atom type is H Atom HA Its sp idx 0 CCP4 atom type is H Atom HB2 Its sp idx 0 CCP4 atom type is H Atom HB3 Its sp idx 0 CCP4 atom type is H Atom HE Its sp idx 0 CCP4 atom type is H Atom HXT Its sp idx 0 CCP4 atom type is H Set torsion angles around the bond of atom CA and N Set torsion angles around the bond of atom CA and CB Set torsion angles around the bond of atom C and CA Set torsion angles around the bond of atom CB and SE Set torsion angles around the bond of atom C and OXT All torsions have been setup Torsion angle 0 Its atoms are : atom CB atom CA atom N atom H Torsion angle 1 Its atoms are : atom CB atom CA atom N atom H2 Torsion angle 2 Its atoms are : atom C atom CA atom N atom H Torsion angle 3 Its atoms are : atom C atom CA atom N atom H2 Torsion angle 4 Its atoms are : atom HA atom CA atom N atom H Torsion angle 5 Its atoms are : atom HA atom CA atom N atom H2 Torsion angle 6 Its atoms are : atom N atom CA atom CB atom SE Torsion angle 7 Its atoms are : atom N atom CA atom CB atom HB2 Torsion angle 8 Its atoms are : atom N atom CA atom CB atom HB3 Torsion angle 9 Its atoms are : atom C atom CA atom CB atom SE Torsion angle 10 Its atoms are : atom C atom CA atom CB atom HB2 Torsion angle 11 Its atoms are : atom C atom CA atom CB atom HB3 Torsion angle 12 Its atoms are : atom HA atom CA atom CB atom SE Torsion angle 13 Its atoms are : atom HA atom CA atom CB atom HB2 Torsion angle 14 Its atoms are : atom HA atom CA atom CB atom HB3 Torsion angle 15 Its atoms are : atom O atom C atom CA atom HA Torsion angle 16 Its atoms are : atom O atom C atom CA atom N Torsion angle 17 Its atoms are : atom O atom C atom CA atom CB Torsion angle 18 Its atoms are : atom OXT atom C atom CA atom HA Torsion angle 19 Its atoms are : atom OXT atom C atom CA atom N Torsion angle 20 Its atoms are : atom OXT atom C atom CA atom CB Torsion angle 21 Its atoms are : atom HE atom SE atom CB atom CA Torsion angle 22 Its atoms are : atom HE atom SE atom CB atom HB2 Torsion angle 23 Its atoms are : atom HE atom SE atom CB atom HB3 Torsion angle 24 Its atoms are : atom CA atom C atom OXT atom HXT Torsion angle 25 Its atoms are : atom O atom C atom OXT atom HXT Atom Name N bonding index 3 Its element type N Its ccp4 type NT2 Atom Name CA bonding index 3 Its element type C Its ccp4 type CH1 Atom Name CB bonding index 3 Its element type C Its ccp4 type CH2 Atom Name SE bonding index 0 Its element type Se Its ccp4 type SE Atom Name C bonding index 2 Its element type C Its ccp4 type C Atom Name O bonding index 0 Its element type O Its ccp4 type O O atom charge 0 connections 2 Atom Name OXT bonding index 2 Its element type O Its ccp4 type OH1 Atom N Its sp idx 3 CCP4 atom type is NT2 Atom CA Its sp idx 3 CCP4 atom type is CH1 Atom CB Its sp idx 3 CCP4 atom type is CH2 Atom SE Its sp idx 0 CCP4 atom type is SE Atom C Its sp idx 2 CCP4 atom type is C Atom O Its sp idx 0 CCP4 atom type is O Atom OXT Its sp idx 2 CCP4 atom type is OH1 Atom H Its sp idx 0 CCP4 atom type is H Atom H2 Its sp idx 0 CCP4 atom type is H Atom HA Its sp idx 0 CCP4 atom type is H Atom HB2 Its sp idx 0 CCP4 atom type is H Atom HB3 Its sp idx 0 CCP4 atom type is H Atom HE Its sp idx 0 CCP4 atom type is H Atom HXT Its sp idx 0 CCP4 atom type is H Atom 0 : Its ID : N Its Chemical Type : N Its bonding index : 3 Its CCP4 atom type : NT2 Its residue Name: SEC Its connected atoms are : CA H H2 Atom 1 : Its ID : CA Its Chemical Type : C Its bonding index : 3 Its CCP4 atom type : CH1 Its residue Name: SEC Its connected atoms are : N CB C HA Atom 2 : Its ID : CB Its Chemical Type : C Its bonding index : 3 Its CCP4 atom type : CH2 Its residue Name: SEC Its connected atoms are : CA SE HB2 HB3 Atom 3 : Its ID : SE Its Chemical Type : Se Its bonding index : 0 Its CCP4 atom type : SE Its residue Name: SEC Its connected atoms are : CB HE Atom 4 : Its ID : C Its Chemical Type : C Its bonding index : 2 Its CCP4 atom type : C Its residue Name: SEC Its connected atoms are : CA O OXT Atom 5 : Its ID : O Its Chemical Type : O Its bonding index : 0 Its CCP4 atom type : O Its residue Name: SEC Its connected atoms are : C Atom 6 : Its ID : OXT Its Chemical Type : O Its bonding index : 2 Its CCP4 atom type : OH1 Its residue Name: SEC Its connected atoms are : C HXT Atom 7 : Its ID : H Its Chemical Type : H Its bonding index : 0 Its CCP4 atom type : H Its residue Name: SEC Its connected atoms are : N Atom 8 : Its ID : H2 Its Chemical Type : H Its bonding index : 0 Its CCP4 atom type : H Its residue Name: SEC Its connected atoms are : N Atom 9 : Its ID : HA Its Chemical Type : H Its bonding index : 0 Its CCP4 atom type : H Its residue Name: SEC Its connected atoms are : CA Atom 10 : Its ID : HB2 Its Chemical Type : H Its bonding index : 0 Its CCP4 atom type : H Its residue Name: SEC Its connected atoms are : CB Atom 11 : Its ID : HB3 Its Chemical Type : H Its bonding index : 0 Its CCP4 atom type : H Its residue Name: SEC Its connected atoms are : CB Atom 12 : Its ID : HE Its Chemical Type : H Its bonding index : 0 Its CCP4 atom type : H Its residue Name: SEC Its connected atoms are : SE Atom 13 : Its ID : HXT Its Chemical Type : H Its bonding index : 0 Its CCP4 atom type : H Its residue Name: SEC Its connected atoms are : OXT For atom N class is N(CCCH)(H)2 For atom CA class is C(CSeHH)(COO)(NHH)(H) For atom CB class is C(CCHN)(SeH)(H)2 For atom SE class is Se(CCHH)(H) For atom C class is C(CCHN)(OH)(O) For atom O class is O(CCO) For atom OXT class is O(CCO)(H) For atom H class is H(NCH) For atom H2 class is H(NCH) For atom HA class is H(CCCN) For atom HB2 class is H(CSeCH) For atom HB3 class is H(CSeCH) For atom HE class is H(SeC) For atom HXT class is H(OC) libmol table should be /zata/ccp4-6.5/share/acedrg/tables Clustering COD org bonds started at Tue Dec 23 13:24:54 2014 Finish clustering COD org bonds finished at Tue Dec 23 13:24:54 2014 it takes 0 seconds to finish group COD bonds Group COD bonds involving metal elements Bond between N and CA search a org-related bond c for target bond of atoms N and CA chemType : C COD classes : C(CSeHH)(COO)(NHH)(H) chemType : N COD classes : N(CCCH)(H)2 ha1 673 ha2 981 a1NB2 4:3:3:1: a2NB2 4:1:1: a1NB C-4:C-3:N-3:H-1: a2NB C-4:H-1:H-1: a1C C(CSeHH)(COO)(NHH)(H) a2C N(CCCH)(H)2 atom 1 CH1 atom 2 NT2 Found all hashing codes find 4:3:3:1: find 4:1:1: iFind 3 A The final target bond value is 1.48 Bond between N and H search a org-related bond c for target bond of atoms N and H chemType : H COD classes : H(NCH) chemType : N COD classes : N(CCCH)(H)2 ha1 887 ha2 981 a1NB2 3: a2NB2 4:1:1: a1NB N-3: a2NB C-4:H-1:H-1: a1C H(NCH) a2C N(CCCH)(H)2 atom 1 H atom 2 NT2 Found all hashing codes find 3: find 4:1:1: find N-3: find C-4:H-1:H-1: find H(NCH) Found exact matches of atom cod-classes The final target bond value is 0.905 Bond between N and H2 search a org-related bond c for target bond of atoms N and H2 chemType : H COD classes : H(NCH) chemType : N COD classes : N(CCCH)(H)2 ha1 887 ha2 981 a1NB2 3: a2NB2 4:1:1: a1NB N-3: a2NB C-4:H-1:H-1: a1C H(NCH) a2C N(CCCH)(H)2 atom 1 H atom 2 NT2 Found all hashing codes find 3: find 4:1:1: find N-3: find C-4:H-1:H-1: find H(NCH) Found exact matches of atom cod-classes The final target bond value is 0.905 Bond between CA and CB search a org-related bond c for target bond of atoms CA and CB chemType : C COD classes : C(CSeHH)(COO)(NHH)(H) chemType : C COD classes : C(CCHN)(SeH)(H)2 ha1 673 ha2 673 a1NB2 4:2:1:1: a2NB2 4:3:3:1: a1NB C-4:Se-2:H-1:H-1: a2NB C-4:C-3:N-3:H-1: a1C C(CCHN)(SeH)(H)2 a2C C(CSeHH)(COO)(NHH)(H) atom 1 CH1 atom 2 CH2 Found all hashing codes find 4:2:1:1: find 4:3:3:1: iFind 3 A The final target bond value is 1.53 Bond between CA and C search a org-related bond c for target bond of atoms CA and C chemType : C COD classes : C(CCHN)(OH)(O) chemType : C COD classes : C(CSeHH)(COO)(NHH)(H) ha1 673 ha2 699 a1NB2 4:3:3:1: a2NB2 4:2:1: a1NB C-4:C-3:N-3:H-1: a2NB C-4:O-2:O-1: a1C C(CSeHH)(COO)(NHH)(H) a2C C(CCHN)(OH)(O) atom 1 C atom 2 CH1 Found all hashing codes find 4:3:3:1: find 4:2:1: find C-4:C-3:N-3:H-1: find C-4:O-2:O-1: iFind 5 The final target bond value is 1.52 Bond between CA and HA search a org-related bond c for target bond of atoms CA and HA chemType : C COD classes : C(CSeHH)(COO)(NHH)(H) chemType : H COD classes : H(CCCN) ha1 673 ha2 887 a1NB2 4:3:3:1: a2NB2 4: a1NB C-4:C-3:N-3:H-1: a2NB C-4: a1C C(CSeHH)(COO)(NHH)(H) a2C H(CCCN) atom 1 CH1 atom 2 H Found all hashing codes find 4:3:3:1: find 4: find C-4:C-3:N-3:H-1: find C-4: iFind 5 The final target bond value is 0.987 Bond between CB and SE search a org-related bond c for target bond of atoms CB and SE chemType : C COD classes : C(CCHN)(SeH)(H)2 chemType : Se COD classes : Se(CCHH)(H) ha1 621 ha2 673 a1NB2 4:1: a2NB2 4:2:1:1: a1NB C-4:H-1: a2NB C-4:Se-2:H-1:H-1: a1C Se(CCHH)(H) a2C C(CCHN)(SeH)(H)2 atom 1 CH2 atom 2 SE Found all hashing codes The final target bond value is 1.98 Bond between CB and HB2 search a org-related bond c for target bond of atoms CB and HB2 chemType : C COD classes : C(CCHN)(SeH)(H)2 chemType : H COD classes : H(CSeCH) ha1 673 ha2 887 a1NB2 4:2:1:1: a2NB2 4: a1NB C-4:Se-2:H-1:H-1: a2NB C-4: a1C C(CCHN)(SeH)(H)2 a2C H(CSeCH) atom 1 CH2 atom 2 H Found all hashing codes find 4:2:1:1: find 4: find C-4:Se-2:H-1:H-1: find C-4: iFind 5 The final target bond value is 0.981 Bond between CB and HB3 search a org-related bond c for target bond of atoms CB and HB3 chemType : C COD classes : C(CCHN)(SeH)(H)2 chemType : H COD classes : H(CSeCH) ha1 673 ha2 887 a1NB2 4:2:1:1: a2NB2 4: a1NB C-4:Se-2:H-1:H-1: a2NB C-4: a1C C(CCHN)(SeH)(H)2 a2C H(CSeCH) atom 1 CH2 atom 2 H Found all hashing codes find 4:2:1:1: find 4: find C-4:Se-2:H-1:H-1: find C-4: iFind 5 The final target bond value is 0.981 Bond between SE and HE search a org-related bond c for target bond of atoms SE and HE chemType : H COD classes : H(SeC) chemType : Se COD classes : Se(CCHH)(H) ha1 621 ha2 887 a1NB2 4:1: a2NB2 2: a1NB C-4:H-1: a2NB Se-2: a1C Se(CCHH)(H) a2C H(SeC) atom 1 H atom 2 SE Could not find the basic bond classes in Cod and CCP4-energy-type for the dictionary bond of atoms SE and HE chemType : H atom COD classes : H(SeC) chemType : Se atom COD classes : Se(CCHH)(H) The final target bond value is 0 Bond between C and O search a org-related bond c for target bond of atoms C and O chemType : C COD classes : C(CCHN)(OH)(O) chemType : O COD classes : O(CCO) ha1 157 ha2 699 a1NB2 3: a2NB2 4:2:1: a1NB C-3: a2NB C-4:O-2:O-1: a1C O(CCO) a2C C(CCHN)(OH)(O) atom 1 C atom 2 O Found all hashing codes find 3: find 4:2:1: find C-3: find C-4:O-2:O-1: find O(CCO) Found exact matches of atom cod-classes The final target bond value is 1.21 Bond between C and OXT search a org-related bond c for target bond of atoms C and OXT chemType : C COD classes : C(CCHN)(OH)(O) chemType : O COD classes : O(CCO)(H) ha1 111 ha2 699 a1NB2 3:1: a2NB2 4:2:1: a1NB C-3:H-1: a2NB C-4:O-2:O-1: a1C O(CCO)(H) a2C C(CCHN)(OH)(O) atom 1 C atom 2 OH1 Found all hashing codes find 3:1: find 4:2:1: find C-3:H-1: find C-4:O-2:O-1: find O(CCO)(H) Found exact matches of atom cod-classes The final target bond value is 1.31 Bond between OXT and HXT search a org-related bond c for target bond of atoms OXT and HXT chemType : H COD classes : H(OC) chemType : O COD classes : O(CCO)(H) ha1 111 ha2 887 a1NB2 3:1: a2NB2 2: a1NB C-3:H-1: a2NB O-2: a1C O(CCO)(H) a2C H(OC) atom 1 H atom 2 OH1 Found all hashing codes find 3:1: find 2: find C-3:H-1: find O-2: find O(CCO)(H) Found exact matches of atom cod-classes The final target bond value is 0.888 Number of Bonds to be found 13 Number of Bonds found 12 Finish setDefaultCoordGeos() Clustering all COD angles started at Tue Dec 23 13:24:55 2014 Clustering COD org angles finished at Tue Dec 23 13:24:56 2014 it takes 1 seconds to finish group COD angles Finish groupCodOrgAngles() Finish groupCodMetAngles() Finish groupCodAnglesWithNonCenteredMetal() Angle between N(center) and CA and H Atom1 N Its Cod class N(CCCH)(H)2 and Hashing 981 Its codNBSymb C-4:H-1:H-1: its codNB2Symb 4:1:1: Atom2 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom3 H Its Cod class H(NCH) and Hashing 887 Its codNBSymb N-3: its codNB2Symb 3: Found 4:1:1: Found 4:3:3:1: Found 3: Found C-4:H-1:H-1: not Found C-4:C-3:N-3:H-1: iFind5 Target angle value : 110 Angle between N(center) and CA and H2 Atom1 N Its Cod class N(CCCH)(H)2 and Hashing 981 Its codNBSymb C-4:H-1:H-1: its codNB2Symb 4:1:1: Atom2 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom3 H2 Its Cod class H(NCH) and Hashing 887 Its codNBSymb N-3: its codNB2Symb 3: Found 4:1:1: Found 4:3:3:1: Found 3: Found C-4:H-1:H-1: not Found C-4:C-3:N-3:H-1: iFind5 Target angle value : 110 Angle between N(center) and H and H2 Atom1 N Its Cod class N(CCCH)(H)2 and Hashing 981 Its codNBSymb C-4:H-1:H-1: its codNB2Symb 4:1:1: Atom2 H Its Cod class H(NCH) and Hashing 887 Its codNBSymb N-3: its codNB2Symb 3: Atom3 H2 Its Cod class H(NCH) and Hashing 887 Its codNBSymb N-3: its codNB2Symb 3: Found 4:1:1: Found 3: Found 3: Found C-4:H-1:H-1: Found N-3: Found N-3: Found N(CCCH)(H)2 Found H(NCH) COD finds the exact value 108 the sigma value 3 Target angle value : 108 Angle between CA(center) and N and CB Atom1 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom2 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom3 N Its Cod class N(CCCH)(H)2 and Hashing 981 Its codNBSymb C-4:H-1:H-1: its codNB2Symb 4:1:1: Found 4:3:3:1: Found 4:2:1:1: not Found 4:1:1: iFind3 Target angle value : 112 Angle between CA(center) and N and C Atom1 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom2 C Its Cod class C(CCHN)(OH)(O) and Hashing 699 Its codNBSymb C-4:O-2:O-1: its codNB2Symb 4:2:1: Atom3 N Its Cod class N(CCCH)(H)2 and Hashing 981 Its codNBSymb C-4:H-1:H-1: its codNB2Symb 4:1:1: Found 4:3:3:1: Found 4:2:1: not Found 4:1:1: iFind3 Target angle value : 111 Angle between CA(center) and N and HA Atom1 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom2 HA Its Cod class H(CCCN) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Atom3 N Its Cod class N(CCCH)(H)2 and Hashing 981 Its codNBSymb C-4:H-1:H-1: its codNB2Symb 4:1:1: Found 4:3:3:1: Found 4: Found 4:1:1: not Found C-4:C-3:N-3:H-1: iFind4 Target angle value : 109 Angle between CA(center) and CB and C Atom1 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom2 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom3 C Its Cod class C(CCHN)(OH)(O) and Hashing 699 Its codNBSymb C-4:O-2:O-1: its codNB2Symb 4:2:1: Found 4:3:3:1: Found 4:2:1:1: Found 4:2:1: Found C-4:C-3:N-3:H-1: not Found C-4:Se-2:H-1:H-1: iFind5 Target angle value : 110 Angle between CA(center) and CB and HA Atom1 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom2 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom3 HA Its Cod class H(CCCN) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Found 4:3:3:1: Found 4:2:1:1: Found 4: Found C-4:C-3:N-3:H-1: not Found C-4:Se-2:H-1:H-1: iFind5 Target angle value : 108 Angle between CA(center) and C and HA Atom1 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom2 C Its Cod class C(CCHN)(OH)(O) and Hashing 699 Its codNBSymb C-4:O-2:O-1: its codNB2Symb 4:2:1: Atom3 HA Its Cod class H(CCCN) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Found 4:3:3:1: Found 4:2:1: Found 4: Found C-4:C-3:N-3:H-1: Found C-4:O-2:O-1: Found C-4: not Found C(CSeHH)(COO)(NHH)(H) iFind7 Target angle value : 108 Angle between CB(center) and CA and SE Atom1 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom2 SE Its Cod class Se(CCHH)(H) and Hashing 621 Its codNBSymb C-4:H-1: its codNB2Symb 4:1: Atom3 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Target angle value : 109 Angle between CB(center) and CA and HB2 Atom1 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom2 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom3 HB2 Its Cod class H(CSeCH) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Found 4:2:1:1: Found 4:3:3:1: Found 4: not Found C-4:Se-2:H-1:H-1: iFind4 Target angle value : 109 Angle between CB(center) and CA and HB3 Atom1 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom2 CA Its Cod class C(CSeHH)(COO)(NHH)(H) and Hashing 673 Its codNBSymb C-4:C-3:N-3:H-1: its codNB2Symb 4:3:3:1: Atom3 HB3 Its Cod class H(CSeCH) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Found 4:2:1:1: Found 4:3:3:1: Found 4: not Found C-4:Se-2:H-1:H-1: iFind4 Target angle value : 109 Angle between CB(center) and SE and HB2 Atom1 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom2 SE Its Cod class Se(CCHH)(H) and Hashing 621 Its codNBSymb C-4:H-1: its codNB2Symb 4:1: Atom3 HB2 Its Cod class H(CSeCH) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Target angle value : 109 Angle between CB(center) and SE and HB3 Atom1 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom2 SE Its Cod class Se(CCHH)(H) and Hashing 621 Its codNBSymb C-4:H-1: its codNB2Symb 4:1: Atom3 HB3 Its Cod class H(CSeCH) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Target angle value : 109 Angle between CB(center) and HB2 and HB3 Atom1 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom2 HB2 Its Cod class H(CSeCH) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Atom3 HB3 Its Cod class H(CSeCH) and Hashing 887 Its codNBSymb C-4: its codNB2Symb 4: Found 4:2:1:1: Found 4: Found 4: Found C-4:Se-2:H-1:H-1: Found C-4: Found C-4: not Found C(CCHN)(SeH)(H)2 iFind7 Target angle value : 108 Angle between SE(center) and CB and HE Atom1 SE Its Cod class Se(CCHH)(H) and Hashing 621 Its codNBSymb C-4:H-1: its codNB2Symb 4:1: Atom2 CB Its Cod class C(CCHN)(SeH)(H)2 and Hashing 673 Its codNBSymb C-4:Se-2:H-1:H-1: its codNB2Symb 4:2:1:1: Atom3 HE Its Cod class H(SeC) and Hashing 887 Its codNBSymb Se-2: its codNB2Symb 2: Could not find COD angle value and even default angle value. The atoms in the target angle are: The inner atom SE Its COD class is Se(CCHH)(H) The outer atom 1 CB Its COD class is C(CCHN)(SeH)(H)2 The outer atom 2 HE Its COD class is H(SeC) =========END OF PROCESS INFORMATION ==========