SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000666628-4c7fb445/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 60 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 60 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((..((((((......)))..)))))))(((......)))............_ nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 13, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 38, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 36, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -227.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.252907 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.135 local terms energy: -197.765361 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 57.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -513.379460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.379460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.879768 (E_RNA) where: Base-Base interactions energy: -335.698 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.489 local terms energy: -185.692894 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -520.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.008176 (E_RNA) where: Base-Base interactions energy: -341.191 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.643 local terms energy: -186.174024 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -496.292568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.292568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.374305 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.128 local terms energy: -178.949414 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -476.697905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.697905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.850818 (E_RNA) where: Base-Base interactions energy: -307.894 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.157 local terms energy: -169.800234 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -486.334442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636572 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.685 local terms energy: -178.955294 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -422.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.395405 (E_RNA) where: Base-Base interactions energy: -262.512 where: short stacking energy: -118.128 Base-Backbone interact. energy: 1.103 local terms energy: -163.986262 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -421.083158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.083158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.099686 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.610 local terms energy: -167.041367 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -423.299542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.299542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.858844 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -120.253 Base-Backbone interact. energy: 0.344 local terms energy: -160.885759 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -423.281847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.281847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.341344 (E_RNA) where: Base-Base interactions energy: -281.925 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.773 local terms energy: -141.643398 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -393.526422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.526422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.660805 (E_RNA) where: Base-Base interactions energy: -255.770 where: short stacking energy: -98.860 Base-Backbone interact. energy: 0.063 local terms energy: -137.953733 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -551.774882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051073 (E_RNA) where: Base-Base interactions energy: -364.253 where: short stacking energy: -152.244 Base-Backbone interact. energy: 0.000 local terms energy: -196.798386 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -528.391646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.391646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422809 (E_RNA) where: Base-Base interactions energy: -343.647 where: short stacking energy: -154.377 Base-Backbone interact. energy: 0.152 local terms energy: -193.927259 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -511.452187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.452187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.619108 (E_RNA) where: Base-Base interactions energy: -327.105 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.859 local terms energy: -191.655057 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -484.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.704584 (E_RNA) where: Base-Base interactions energy: -306.323 where: short stacking energy: -126.482 Base-Backbone interact. energy: -0.169 local terms energy: -178.212625 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -453.066613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.066613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.346663 (E_RNA) where: Base-Base interactions energy: -294.418 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.416 local terms energy: -158.513445 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -445.607244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.607244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.667636 (E_RNA) where: Base-Base interactions energy: -286.269 where: short stacking energy: -125.954 Base-Backbone interact. energy: -0.658 local terms energy: -158.740374 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -437.472802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.472802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.632699 (E_RNA) where: Base-Base interactions energy: -273.374 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.618 local terms energy: -164.641086 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -425.154991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.154991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.497035 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -108.130 Base-Backbone interact. energy: -1.350 local terms energy: -162.291161 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -404.687710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.687710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.247055 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.951 local terms energy: -145.874329 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -385.243305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.243305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.835691 (E_RNA) where: Base-Base interactions energy: -243.393 where: short stacking energy: -92.546 Base-Backbone interact. energy: 1.075 local terms energy: -143.516759 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -561.849439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.849439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591268 (E_RNA) where: Base-Base interactions energy: -361.768 where: short stacking energy: -158.402 Base-Backbone interact. energy: -1.284 local terms energy: -203.539292 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -525.368224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.368224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857099 (E_RNA) where: Base-Base interactions energy: -349.377 where: short stacking energy: -150.743 Base-Backbone interact. energy: -1.704 local terms energy: -175.776445 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -503.317487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.934674 (E_RNA) where: Base-Base interactions energy: -311.865 where: short stacking energy: -141.913 Base-Backbone interact. energy: 0.219 local terms energy: -192.288297 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -487.126317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.126317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.682384 (E_RNA) where: Base-Base interactions energy: -316.138 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.520 local terms energy: -178.025111 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -472.048549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.048549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.493891 (E_RNA) where: Base-Base interactions energy: -301.583 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.196 local terms energy: -170.714267 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -441.228262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.228262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.588080 (E_RNA) where: Base-Base interactions energy: -284.814 where: short stacking energy: -126.800 Base-Backbone interact. energy: 2.023 local terms energy: -158.796623 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -454.932192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.932192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.385661 (E_RNA) where: Base-Base interactions energy: -287.261 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.262 local terms energy: -167.863216 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -424.557491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.557491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.490550 (E_RNA) where: Base-Base interactions energy: -279.140 where: short stacking energy: -108.630 Base-Backbone interact. energy: -0.216 local terms energy: -146.134080 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -421.999910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.999910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632141 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -101.649 Base-Backbone interact. energy: -0.875 local terms energy: -149.791366 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -393.122956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.122956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472322 (E_RNA) where: Base-Base interactions energy: -240.765 where: short stacking energy: -105.304 Base-Backbone interact. energy: -0.854 local terms energy: -151.852956 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -554.123896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.734689 (E_RNA) where: Base-Base interactions energy: -361.504 where: short stacking energy: -144.826 Base-Backbone interact. energy: -1.865 local terms energy: -192.366133 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -527.379660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.379660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.856946 (E_RNA) where: Base-Base interactions energy: -343.494 where: short stacking energy: -130.525 Base-Backbone interact. energy: 0.261 local terms energy: -185.624267 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -525.684836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.684836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487762 (E_RNA) where: Base-Base interactions energy: -342.253 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.127 local terms energy: -184.107853 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -483.714073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.714073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.965171 (E_RNA) where: Base-Base interactions energy: -320.056 where: short stacking energy: -145.537 Base-Backbone interact. energy: 0.363 local terms energy: -171.272527 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -470.390685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.390685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.149176 (E_RNA) where: Base-Base interactions energy: -286.771 where: short stacking energy: -138.868 Base-Backbone interact. energy: 0.980 local terms energy: -185.358392 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -461.371677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.371677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.789814 (E_RNA) where: Base-Base interactions energy: -291.434 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.571 local terms energy: -169.784200 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -440.729951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.729951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.846663 (E_RNA) where: Base-Base interactions energy: -273.186 where: short stacking energy: -121.524 Base-Backbone interact. energy: -2.085 local terms energy: -166.575701 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -413.744658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.744658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.494971 (E_RNA) where: Base-Base interactions energy: -273.258 where: short stacking energy: -119.660 Base-Backbone interact. energy: 0.384 local terms energy: -141.621541 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -422.911975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.911975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.475625 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -120.419 Base-Backbone interact. energy: 0.748 local terms energy: -158.980356 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.180098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.180098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.358080 (E_RNA) where: Base-Base interactions energy: -253.897 where: short stacking energy: -102.964 Base-Backbone interact. energy: 1.011 local terms energy: -168.471630 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -541.347264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.512727 (E_RNA) where: Base-Base interactions energy: -355.745 where: short stacking energy: -153.590 Base-Backbone interact. energy: 0.488 local terms energy: -186.255891 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -551.797967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.797967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318998 (E_RNA) where: Base-Base interactions energy: -369.878 where: short stacking energy: -157.389 Base-Backbone interact. energy: -1.038 local terms energy: -182.402166 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -506.319711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.048494 (E_RNA) where: Base-Base interactions energy: -315.138 where: short stacking energy: -144.790 Base-Backbone interact. energy: 0.193 local terms energy: -192.103270 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -470.500222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.509912 (E_RNA) where: Base-Base interactions energy: -306.148 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.412 local terms energy: -168.950543 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -466.456483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.456483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.952702 (E_RNA) where: Base-Base interactions energy: -297.363 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.175 local terms energy: -169.414591 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -449.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.602971 (E_RNA) where: Base-Base interactions energy: -285.516 where: short stacking energy: -134.592 Base-Backbone interact. energy: -0.829 local terms energy: -163.257583 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -420.123086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.123086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.369883 (E_RNA) where: Base-Base interactions energy: -268.172 where: short stacking energy: -109.869 Base-Backbone interact. energy: -1.087 local terms energy: -151.110330 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -426.897518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.897518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.998823 (E_RNA) where: Base-Base interactions energy: -283.298 where: short stacking energy: -117.782 Base-Backbone interact. energy: -0.885 local terms energy: -143.815578 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -422.294276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.294276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.715970 (E_RNA) where: Base-Base interactions energy: -277.374 where: short stacking energy: -116.148 Base-Backbone interact. energy: 0.508 local terms energy: -145.849618 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -405.282161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.282161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.596786 (E_RNA) where: Base-Base interactions energy: -253.627 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.679 local terms energy: -151.290201 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -566.129079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551773 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.539 local terms energy: -193.115804 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -546.120153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.120153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615309 (E_RNA) where: Base-Base interactions energy: -358.389 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.672 local terms energy: -187.554496 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -502.695751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.695751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.966047 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -137.345 Base-Backbone interact. energy: -0.374 local terms energy: -173.658866 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -498.888707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.888707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.471835 (E_RNA) where: Base-Base interactions energy: -317.842 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.031 local terms energy: -181.598114 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -486.107685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.107685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403270 (E_RNA) where: Base-Base interactions energy: -316.519 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.408 local terms energy: -178.476194 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -471.403755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.403755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.564160 (E_RNA) where: Base-Base interactions energy: -296.841 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.354 local terms energy: -174.368688 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -441.599876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.599876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.114037 (E_RNA) where: Base-Base interactions energy: -298.042 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.378 local terms energy: -143.694075 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -423.112489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.112489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.975591 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.276 local terms energy: -150.288110 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -410.688634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.688634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.611709 (E_RNA) where: Base-Base interactions energy: -254.565 where: short stacking energy: -108.922 Base-Backbone interact. energy: 0.516 local terms energy: -157.563097 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -406.679107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.679107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.876574 (E_RNA) where: Base-Base interactions energy: -246.757 where: short stacking energy: -97.835 Base-Backbone interact. energy: 0.761 local terms energy: -160.880269 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -579.601602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954183 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.143 local terms energy: -197.271250 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -554.544024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.698384 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.763 local terms energy: -171.248099 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -523.103514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.103514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.702053 (E_RNA) where: Base-Base interactions energy: -329.768 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.098 local terms energy: -193.835687 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -501.248791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.248791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.622804 (E_RNA) where: Base-Base interactions energy: -312.907 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.332 local terms energy: -188.383284 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -498.605944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.605944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.922135 (E_RNA) where: Base-Base interactions energy: -315.278 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.560 local terms energy: -183.083818 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -464.898207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.898207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.129718 (E_RNA) where: Base-Base interactions energy: -299.867 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.140 local terms energy: -165.122921 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -427.260740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.260740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.799169 (E_RNA) where: Base-Base interactions energy: -256.119 where: short stacking energy: -107.855 Base-Backbone interact. energy: -0.778 local terms energy: -170.902512 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -409.639670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.639670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.145399 (E_RNA) where: Base-Base interactions energy: -271.469 where: short stacking energy: -110.989 Base-Backbone interact. energy: 1.265 local terms energy: -139.941908 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -410.246163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.246163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.651366 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -98.351 Base-Backbone interact. energy: -1.371 local terms energy: -155.145963 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -386.148317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.316172 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -92.987 Base-Backbone interact. energy: -1.548 local terms energy: -144.272286 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -575.076245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644158 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.735 local terms energy: -194.921549 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -578.821445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116168 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -179.971 Base-Backbone interact. energy: -0.633 local terms energy: -191.106892 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -534.150891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061430 (E_RNA) where: Base-Base interactions energy: -359.105 where: short stacking energy: -153.424 Base-Backbone interact. energy: 0.279 local terms energy: -176.236115 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -510.999332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.342820 (E_RNA) where: Base-Base interactions energy: -335.538 where: short stacking energy: -160.701 Base-Backbone interact. energy: 0.169 local terms energy: -175.974583 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -493.726119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.726119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.022091 (E_RNA) where: Base-Base interactions energy: -299.616 where: short stacking energy: -130.481 Base-Backbone interact. energy: -0.319 local terms energy: -194.087484 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -460.484704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.484704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132125 (E_RNA) where: Base-Base interactions energy: -296.571 where: short stacking energy: -127.778 Base-Backbone interact. energy: -1.002 local terms energy: -163.558728 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -435.645273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.645273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.417417 (E_RNA) where: Base-Base interactions energy: -280.624 where: short stacking energy: -119.730 Base-Backbone interact. energy: -1.206 local terms energy: -154.588383 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -424.708459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.708459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.334969 (E_RNA) where: Base-Base interactions energy: -269.854 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.870 local terms energy: -154.610891 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -408.877601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.877601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.873880 (E_RNA) where: Base-Base interactions energy: -256.912 where: short stacking energy: -118.765 Base-Backbone interact. energy: 0.021 local terms energy: -152.982170 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -387.721708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.721708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.435288 (E_RNA) where: Base-Base interactions energy: -252.369 where: short stacking energy: -98.843 Base-Backbone interact. energy: 3.126 local terms energy: -139.191449 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -569.029782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172870 (E_RNA) where: Base-Base interactions energy: -372.301 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.959 local terms energy: -195.912959 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -561.618380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889740 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.345 local terms energy: -178.842704 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -551.139479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.139479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.270000 (E_RNA) where: Base-Base interactions energy: -364.024 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.652 local terms energy: -186.593223 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -501.052876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.052876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.488032 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.229 local terms energy: -181.315831 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -480.988190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.402573 (E_RNA) where: Base-Base interactions energy: -326.605 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.160 local terms energy: -154.638016 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -467.351568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.351568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.784792 (E_RNA) where: Base-Base interactions energy: -315.758 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.413 local terms energy: -151.613655 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -438.746922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.746922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.347921 (E_RNA) where: Base-Base interactions energy: -258.854 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.568 local terms energy: -179.926564 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -421.410777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.410777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.177064 (E_RNA) where: Base-Base interactions energy: -256.771 where: short stacking energy: -107.513 Base-Backbone interact. energy: 1.165 local terms energy: -166.570570 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -433.664183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.664183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.276288 (E_RNA) where: Base-Base interactions energy: -281.010 where: short stacking energy: -112.248 Base-Backbone interact. energy: 1.269 local terms energy: -154.534834 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -405.349743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.349743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.871568 (E_RNA) where: Base-Base interactions energy: -258.076 where: short stacking energy: -115.176 Base-Backbone interact. energy: 0.245 local terms energy: -148.041341 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -573.551500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983142 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -173.681 Base-Backbone interact. energy: 0.864 local terms energy: -199.000114 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -553.359838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879059 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -155.567 Base-Backbone interact. energy: 0.250 local terms energy: -198.059616 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -543.830226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.830226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.272731 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.413 local terms energy: -192.418366 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -504.413325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.413325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.452409 (E_RNA) where: Base-Base interactions energy: -323.251 where: short stacking energy: -145.929 Base-Backbone interact. energy: 1.057 local terms energy: -182.258556 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -480.549764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.549764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.316079 (E_RNA) where: Base-Base interactions energy: -312.254 where: short stacking energy: -140.378 Base-Backbone interact. energy: 0.273 local terms energy: -169.334804 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -455.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.940742 (E_RNA) where: Base-Base interactions energy: -301.608 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.392 local terms energy: -153.940713 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -458.443704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.443704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.958903 (E_RNA) where: Base-Base interactions energy: -300.835 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.558 local terms energy: -157.565311 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -424.726884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.726884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.903863 (E_RNA) where: Base-Base interactions energy: -266.168 where: short stacking energy: -102.062 Base-Backbone interact. energy: -1.091 local terms energy: -157.644515 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -426.611467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.611467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084896 (E_RNA) where: Base-Base interactions energy: -278.122 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.931 local terms energy: -149.032140 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -401.746900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.746900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.523105 (E_RNA) where: Base-Base interactions energy: -266.639 where: short stacking energy: -98.186 Base-Backbone interact. energy: 0.024 local terms energy: -135.908007 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -575.142747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.630290 (E_RNA) where: Base-Base interactions energy: -377.007 where: short stacking energy: -175.190 Base-Backbone interact. energy: -1.272 local terms energy: -197.351577 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -568.157624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.574526 (E_RNA) where: Base-Base interactions energy: -370.175 where: short stacking energy: -185.458 Base-Backbone interact. energy: -0.141 local terms energy: -198.258837 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -501.873161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.873161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518811 (E_RNA) where: Base-Base interactions energy: -321.571 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.316 local terms energy: -180.631506 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -524.678389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.678389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.028593 (E_RNA) where: Base-Base interactions energy: -333.395 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.277 local terms energy: -191.356689 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -473.852115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.852115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.256302 (E_RNA) where: Base-Base interactions energy: -307.331 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.440 local terms energy: -166.485665 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -503.794914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.794914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.312104 (E_RNA) where: Base-Base interactions energy: -315.029 where: short stacking energy: -138.986 Base-Backbone interact. energy: -0.112 local terms energy: -189.171501 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -452.111631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.111631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.327991 (E_RNA) where: Base-Base interactions energy: -286.769 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.579 local terms energy: -164.980117 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -423.463904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.463904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.844714 (E_RNA) where: Base-Base interactions energy: -287.104 where: short stacking energy: -122.120 Base-Backbone interact. energy: 0.302 local terms energy: -137.043158 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -432.364189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.364189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.887812 (E_RNA) where: Base-Base interactions energy: -281.776 where: short stacking energy: -114.315 Base-Backbone interact. energy: 0.787 local terms energy: -151.898540 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -407.843851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.843851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.300548 (E_RNA) where: Base-Base interactions energy: -282.090 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.497 local terms energy: -125.713507 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -579.583304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013354 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -168.684 Base-Backbone interact. energy: 3.443 local terms energy: -204.091684 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -561.958109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.315665 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.734 local terms energy: -184.643845 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -522.862269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.862269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.660266 (E_RNA) where: Base-Base interactions energy: -325.404 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.310 local terms energy: -197.946578 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -483.967412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.967412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.169558 (E_RNA) where: Base-Base interactions energy: -311.326 where: short stacking energy: -138.730 Base-Backbone interact. energy: -1.589 local terms energy: -171.254514 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -500.567847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.302032 (E_RNA) where: Base-Base interactions energy: -319.151 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.852 local terms energy: -181.298837 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -489.828932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.828932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.723201 (E_RNA) where: Base-Base interactions energy: -311.218 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.123 local terms energy: -179.382372 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -471.182952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.182952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.429521 (E_RNA) where: Base-Base interactions energy: -309.813 where: short stacking energy: -124.969 Base-Backbone interact. energy: 0.955 local terms energy: -162.572474 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -431.366587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.366587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.012473 (E_RNA) where: Base-Base interactions energy: -276.471 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.371 local terms energy: -156.170265 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -378.318886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.318886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.973508 (E_RNA) where: Base-Base interactions energy: -259.642 where: short stacking energy: -102.643 Base-Backbone interact. energy: -0.925 local terms energy: -118.406931 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -398.495675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.495675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.391262 (E_RNA) where: Base-Base interactions energy: -260.164 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.936 local terms energy: -138.290815 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -587.524459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120406 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.785 local terms energy: -206.271867 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -546.812834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.812834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050881 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -161.791 Base-Backbone interact. energy: 0.396 local terms energy: -191.108459 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -525.651464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.651464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.112122 (E_RNA) where: Base-Base interactions energy: -343.090 where: short stacking energy: -152.909 Base-Backbone interact. energy: 1.451 local terms energy: -184.472367 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -486.048706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.644279 (E_RNA) where: Base-Base interactions energy: -310.345 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.860 local terms energy: -175.438938 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -476.050210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.302443 (E_RNA) where: Base-Base interactions energy: -305.270 where: short stacking energy: -138.859 Base-Backbone interact. energy: 0.405 local terms energy: -171.436999 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -449.754646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.754646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.889319 (E_RNA) where: Base-Base interactions energy: -293.615 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.737 local terms energy: -155.537955 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -458.809573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.809573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.381501 (E_RNA) where: Base-Base interactions energy: -327.838 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.180 local terms energy: -131.363206 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -433.364068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.364068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.620771 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.197 local terms energy: -142.658061 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -395.049318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.049318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.436749 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -103.418 Base-Backbone interact. energy: -1.145 local terms energy: -150.227202 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -406.256033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.256033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.897302 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.391 local terms energy: -148.427771 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -576.870312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.870312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705057 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.660 local terms energy: -187.688956 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -529.510596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.510596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.534174 (E_RNA) where: Base-Base interactions energy: -345.565 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.542 local terms energy: -184.427000 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -525.346184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.346184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738173 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -148.234 Base-Backbone interact. energy: 2.282 local terms energy: -180.176610 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -508.367901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.367901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917904 (E_RNA) where: Base-Base interactions energy: -333.940 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.463 local terms energy: -174.515076 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -477.830677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.015023 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -130.154 Base-Backbone interact. energy: -1.906 local terms energy: -169.641877 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -507.218856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.218856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.525534 (E_RNA) where: Base-Base interactions energy: -342.889 where: short stacking energy: -146.465 Base-Backbone interact. energy: 0.033 local terms energy: -164.669854 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -430.528110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.528110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.774788 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.282 local terms energy: -154.603534 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -429.195465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.195465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.696403 (E_RNA) where: Base-Base interactions energy: -268.515 where: short stacking energy: -114.985 Base-Backbone interact. energy: 0.700 local terms energy: -161.881439 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -430.985356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.985356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.574022 (E_RNA) where: Base-Base interactions energy: -281.941 where: short stacking energy: -107.472 Base-Backbone interact. energy: 0.021 local terms energy: -149.653338 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -395.949477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.949477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.038039 (E_RNA) where: Base-Base interactions energy: -251.025 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.613 local terms energy: -145.399961 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -574.105135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452208 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -164.937 Base-Backbone interact. energy: -1.154 local terms energy: -210.542155 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -537.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497402 (E_RNA) where: Base-Base interactions energy: -355.475 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.160 local terms energy: -182.862342 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -552.174010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757195 (E_RNA) where: Base-Base interactions energy: -354.096 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.343 local terms energy: -198.318190 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -496.237056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.435252 (E_RNA) where: Base-Base interactions energy: -326.641 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.935 local terms energy: -168.859894 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -482.461112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.461112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.296920 (E_RNA) where: Base-Base interactions energy: -311.361 where: short stacking energy: -131.960 Base-Backbone interact. energy: 2.634 local terms energy: -174.570313 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -470.798929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.798929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.037568 (E_RNA) where: Base-Base interactions energy: -297.189 where: short stacking energy: -138.807 Base-Backbone interact. energy: 1.154 local terms energy: -175.002508 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -435.940918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.940918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.928640 (E_RNA) where: Base-Base interactions energy: -280.282 where: short stacking energy: -120.982 Base-Backbone interact. energy: 0.450 local terms energy: -157.096450 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -413.737796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.737796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.187865 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -103.843 Base-Backbone interact. energy: -1.879 local terms energy: -154.423249 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -416.886130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.886130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.269298 (E_RNA) where: Base-Base interactions energy: -271.762 where: short stacking energy: -106.154 Base-Backbone interact. energy: -0.929 local terms energy: -144.578068 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -377.639833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.639833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.497113 (E_RNA) where: Base-Base interactions energy: -243.422 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.193 local terms energy: -134.881978 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -562.566106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859955 (E_RNA) where: Base-Base interactions energy: -366.154 where: short stacking energy: -149.792 Base-Backbone interact. energy: -1.150 local terms energy: -195.556262 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -542.217802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.362996 (E_RNA) where: Base-Base interactions energy: -355.545 where: short stacking energy: -149.008 Base-Backbone interact. energy: 0.670 local terms energy: -188.488247 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -555.379665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.379665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.440279 (E_RNA) where: Base-Base interactions energy: -354.500 where: short stacking energy: -154.682 Base-Backbone interact. energy: 0.764 local terms energy: -201.704762 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -495.453627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.453627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.198929 (E_RNA) where: Base-Base interactions energy: -324.397 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.408 local terms energy: -171.393367 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -494.929974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.189522 (E_RNA) where: Base-Base interactions energy: -327.030 where: short stacking energy: -138.241 Base-Backbone interact. energy: 0.044 local terms energy: -168.203064 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -443.505570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.505570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.208185 (E_RNA) where: Base-Base interactions energy: -285.775 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.001 local terms energy: -158.431984 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -431.833814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.833814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.122352 (E_RNA) where: Base-Base interactions energy: -284.139 where: short stacking energy: -113.629 Base-Backbone interact. energy: 0.882 local terms energy: -148.865795 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -422.296415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.296415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.733355 (E_RNA) where: Base-Base interactions energy: -271.059 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.448 local terms energy: -151.226072 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -422.946348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.946348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.564913 (E_RNA) where: Base-Base interactions energy: -264.399 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.235 local terms energy: -158.931471 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -367.835027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.835027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.111691 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.023 local terms energy: -111.680712 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -561.712748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.712748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042702 (E_RNA) where: Base-Base interactions energy: -372.398 where: short stacking energy: -154.404 Base-Backbone interact. energy: -1.749 local terms energy: -187.895945 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.801786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.801786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726062 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.653 local terms energy: -179.018471 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -543.267532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.267532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100466 (E_RNA) where: Base-Base interactions energy: -349.520 where: short stacking energy: -161.986 Base-Backbone interact. energy: 3.250 local terms energy: -197.830218 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -535.828784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.828784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.872895 (E_RNA) where: Base-Base interactions energy: -345.143 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.224 local terms energy: -191.505964 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -468.004537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.004537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469698 (E_RNA) where: Base-Base interactions energy: -287.047 where: short stacking energy: -123.900 Base-Backbone interact. energy: 0.227 local terms energy: -181.650087 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -475.989274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.140832 (E_RNA) where: Base-Base interactions energy: -325.756 where: short stacking energy: -131.361 Base-Backbone interact. energy: -1.292 local terms energy: -149.092536 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -438.834509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.834509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.257469 (E_RNA) where: Base-Base interactions energy: -291.932 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.150 local terms energy: -147.174985 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -421.166071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.166071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.130890 (E_RNA) where: Base-Base interactions energy: -261.674 where: short stacking energy: -96.126 Base-Backbone interact. energy: -1.181 local terms energy: -159.275949 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -413.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.351656 (E_RNA) where: Base-Base interactions energy: -251.459 where: short stacking energy: -105.262 Base-Backbone interact. energy: -0.989 local terms energy: -161.903574 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -387.257191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.257191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.457509 (E_RNA) where: Base-Base interactions energy: -244.544 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.476 local terms energy: -143.436983 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -560.013111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663661 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -169.512 Base-Backbone interact. energy: 0.218 local terms energy: -195.249812 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -565.285999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.285999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560863 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -159.392 Base-Backbone interact. energy: -1.272 local terms energy: -200.855289 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -529.775815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.775815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.513641 (E_RNA) where: Base-Base interactions energy: -351.443 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.241 local terms energy: -178.830152 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -508.822643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.822643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.043636 (E_RNA) where: Base-Base interactions energy: -340.018 where: short stacking energy: -137.958 Base-Backbone interact. energy: 0.587 local terms energy: -169.612802 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -513.018570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.018570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.092306 (E_RNA) where: Base-Base interactions energy: -341.067 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.289 local terms energy: -171.735470 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -479.182843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.182843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873217 (E_RNA) where: Base-Base interactions energy: -318.551 where: short stacking energy: -135.807 Base-Backbone interact. energy: -1.301 local terms energy: -160.022024 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -465.017100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.017100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.500414 (E_RNA) where: Base-Base interactions energy: -294.140 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.944 local terms energy: -170.417266 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -437.194627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.194627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.777241 (E_RNA) where: Base-Base interactions energy: -289.954 where: short stacking energy: -147.010 Base-Backbone interact. energy: -1.161 local terms energy: -146.662276 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -410.475642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.475642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.790632 (E_RNA) where: Base-Base interactions energy: -268.335 where: short stacking energy: -109.477 Base-Backbone interact. energy: -2.267 local terms energy: -140.188660 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -385.122593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.122593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511718 (E_RNA) where: Base-Base interactions energy: -260.775 where: short stacking energy: -123.371 Base-Backbone interact. energy: 0.916 local terms energy: -125.653042 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -574.782702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092304 (E_RNA) where: Base-Base interactions energy: -397.151 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.276 local terms energy: -177.665258 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -551.787729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.787729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143989 (E_RNA) where: Base-Base interactions energy: -357.598 where: short stacking energy: -144.369 Base-Backbone interact. energy: 0.076 local terms energy: -194.622306 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -535.525994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.525994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.652172 (E_RNA) where: Base-Base interactions energy: -329.916 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.525 local terms energy: -205.211888 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -514.690799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.690799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.920807 (E_RNA) where: Base-Base interactions energy: -340.509 where: short stacking energy: -148.461 Base-Backbone interact. energy: 0.174 local terms energy: -174.585575 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -506.619293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.619293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.898812 (E_RNA) where: Base-Base interactions energy: -334.876 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.269 local terms energy: -171.753329 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -502.002058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.002058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.198028 (E_RNA) where: Base-Base interactions energy: -324.574 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.292 local terms energy: -177.332019 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -421.198838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.198838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.317937 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.259 local terms energy: -157.546867 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -422.515204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.515204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.005919 (E_RNA) where: Base-Base interactions energy: -276.235 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.320 local terms energy: -146.451289 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -404.503058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.503058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.331255 (E_RNA) where: Base-Base interactions energy: -251.808 where: short stacking energy: -99.148 Base-Backbone interact. energy: -1.309 local terms energy: -152.213723 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -388.815062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.815062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.306392 (E_RNA) where: Base-Base interactions energy: -263.130 where: short stacking energy: -107.492 Base-Backbone interact. energy: 0.873 local terms energy: -127.049587 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -583.226000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565564 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -161.079 Base-Backbone interact. energy: -1.567 local terms energy: -183.318339 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -574.202445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.202445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479675 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.529 local terms energy: -200.192722 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -541.839553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.332102 (E_RNA) where: Base-Base interactions energy: -354.736 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.342 local terms energy: -187.254029 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -533.637082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.855357 (E_RNA) where: Base-Base interactions energy: -349.961 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.074 local terms energy: -184.819647 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -518.865706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.865706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.133862 (E_RNA) where: Base-Base interactions energy: -339.869 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.355 local terms energy: -178.909727 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -504.285213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.285213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.930201 (E_RNA) where: Base-Base interactions energy: -336.931 where: short stacking energy: -141.849 Base-Backbone interact. energy: -1.090 local terms energy: -166.909093 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -451.865207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.865207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.667103 (E_RNA) where: Base-Base interactions energy: -281.781 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.695 local terms energy: -170.191016 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -413.931528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.931528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.451685 (E_RNA) where: Base-Base interactions energy: -272.542 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.400 local terms energy: -141.510282 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -415.391562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.391562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.469501 (E_RNA) where: Base-Base interactions energy: -267.657 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.358 local terms energy: -148.454780 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -381.384415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.384415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.542469 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -100.117 Base-Backbone interact. energy: -0.606 local terms energy: -126.162441 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -587.341051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945189 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -173.223 Base-Backbone interact. energy: -3.166 local terms energy: -185.331353 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -557.633936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.633936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335543 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.832 local terms energy: -200.198130 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -556.767643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.767643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993053 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -154.168 Base-Backbone interact. energy: 0.930 local terms energy: -187.987022 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -537.958786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.958786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935435 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.780 local terms energy: -183.876532 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -504.854547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.734327 (E_RNA) where: Base-Base interactions energy: -337.127 where: short stacking energy: -132.821 Base-Backbone interact. energy: -1.373 local terms energy: -167.234772 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -484.972821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.972821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.525275 (E_RNA) where: Base-Base interactions energy: -323.646 where: short stacking energy: -152.255 Base-Backbone interact. energy: 1.045 local terms energy: -162.925004 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -438.946323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.946323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.222114 (E_RNA) where: Base-Base interactions energy: -290.902 where: short stacking energy: -119.281 Base-Backbone interact. energy: 0.051 local terms energy: -148.371106 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -427.910696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.768872 (E_RNA) where: Base-Base interactions energy: -282.987 where: short stacking energy: -111.413 Base-Backbone interact. energy: -0.315 local terms energy: -145.466386 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -407.441721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.441721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.759040 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -108.700 Base-Backbone interact. energy: -0.790 local terms energy: -145.386205 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -411.431814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.431814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.889637 (E_RNA) where: Base-Base interactions energy: -273.015 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.155 local terms energy: -138.719657 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -576.882866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.190472 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.279 local terms energy: -200.112792 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -569.554476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.554476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025092 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -161.802 Base-Backbone interact. energy: -1.243 local terms energy: -191.217202 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -553.142770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.142770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454405 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.133 local terms energy: -172.440060 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -507.542166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.542166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097379 (E_RNA) where: Base-Base interactions energy: -340.633 where: short stacking energy: -137.197 Base-Backbone interact. energy: -1.370 local terms energy: -166.095321 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -493.935743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.935743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.249623 (E_RNA) where: Base-Base interactions energy: -334.498 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.739 local terms energy: -159.012593 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -457.027117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.027117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.096174 (E_RNA) where: Base-Base interactions energy: -288.515 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.182 local terms energy: -169.398738 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -430.787484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.787484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.089799 (E_RNA) where: Base-Base interactions energy: -276.676 where: short stacking energy: -122.620 Base-Backbone interact. energy: 0.597 local terms energy: -155.011118 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -406.860527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.860527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.127377 (E_RNA) where: Base-Base interactions energy: -252.424 where: short stacking energy: -106.219 Base-Backbone interact. energy: -1.790 local terms energy: -152.912835 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -409.981684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.981684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.235547 (E_RNA) where: Base-Base interactions energy: -264.164 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.734 local terms energy: -145.336886 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -384.530353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.530353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.984343 (E_RNA) where: Base-Base interactions energy: -253.484 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.584 local terms energy: -130.915675 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -574.217778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836170 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -156.714 Base-Backbone interact. energy: -1.090 local terms energy: -191.497922 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -545.250505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037553 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.245 local terms energy: -188.838751 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -563.270249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010131 (E_RNA) where: Base-Base interactions energy: -373.682 where: short stacking energy: -149.876 Base-Backbone interact. energy: 3.506 local terms energy: -193.834083 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -543.448952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.448952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063330 (E_RNA) where: Base-Base interactions energy: -357.013 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.659 local terms energy: -186.390872 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -469.882960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.882960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.343390 (E_RNA) where: Base-Base interactions energy: -297.374 where: short stacking energy: -131.832 Base-Backbone interact. energy: -1.279 local terms energy: -172.690614 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -452.741053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.741053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.082023 (E_RNA) where: Base-Base interactions energy: -288.258 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.113 local terms energy: -164.710811 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -434.013180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.013180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.277503 (E_RNA) where: Base-Base interactions energy: -279.123 where: short stacking energy: -98.707 Base-Backbone interact. energy: 0.130 local terms energy: -155.284167 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -439.441813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.441813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.760384 (E_RNA) where: Base-Base interactions energy: -284.244 where: short stacking energy: -118.862 Base-Backbone interact. energy: 2.459 local terms energy: -157.974980 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -406.598209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.598209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.088183 (E_RNA) where: Base-Base interactions energy: -249.944 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.673 local terms energy: -156.471283 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -409.844804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.844804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.188199 (E_RNA) where: Base-Base interactions energy: -259.985 where: short stacking energy: -96.873 Base-Backbone interact. energy: 1.195 local terms energy: -151.398131 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -556.521762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626186 (E_RNA) where: Base-Base interactions energy: -346.931 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.985 local terms energy: -208.710303 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -587.496169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977320 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -155.502 Base-Backbone interact. energy: 0.296 local terms energy: -187.679311 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -530.795366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.795366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356583 (E_RNA) where: Base-Base interactions energy: -348.009 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.624 local terms energy: -182.724179 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -571.029745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.029745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115688 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.932 local terms energy: -190.427551 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -488.114536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.114536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.390175 (E_RNA) where: Base-Base interactions energy: -310.493 where: short stacking energy: -152.616 Base-Backbone interact. energy: 0.313 local terms energy: -178.210225 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -448.844139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.844139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.398236 (E_RNA) where: Base-Base interactions energy: -285.804 where: short stacking energy: -118.081 Base-Backbone interact. energy: 0.004 local terms energy: -163.597810 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -428.545640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.545640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.961927 (E_RNA) where: Base-Base interactions energy: -283.881 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.878 local terms energy: -144.203848 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -436.256047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.256047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.511176 (E_RNA) where: Base-Base interactions energy: -279.276 where: short stacking energy: -101.764 Base-Backbone interact. energy: 2.505 local terms energy: -159.739451 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -405.903468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.903468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.473489 (E_RNA) where: Base-Base interactions energy: -270.062 where: short stacking energy: -106.629 Base-Backbone interact. energy: 1.054 local terms energy: -137.465276 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -387.773468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.773468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.763006 (E_RNA) where: Base-Base interactions energy: -247.287 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.676 local terms energy: -140.800037 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -573.653720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.198826 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.185 local terms energy: -191.883483 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -541.178671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.178671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867063 (E_RNA) where: Base-Base interactions energy: -353.022 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.073 local terms energy: -188.771459 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -572.194391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.194391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366002 (E_RNA) where: Base-Base interactions energy: -387.008 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.871 local terms energy: -184.486997 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -531.797936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.797936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157699 (E_RNA) where: Base-Base interactions energy: -354.790 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.563 local terms energy: -176.804758 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -508.476794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905924 (E_RNA) where: Base-Base interactions energy: -333.769 where: short stacking energy: -151.666 Base-Backbone interact. energy: -1.260 local terms energy: -173.876396 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -464.586989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.586989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.186240 (E_RNA) where: Base-Base interactions energy: -302.802 where: short stacking energy: -130.307 Base-Backbone interact. energy: 1.634 local terms energy: -164.017873 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -433.258045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.258045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.375164 (E_RNA) where: Base-Base interactions energy: -295.325 where: short stacking energy: -132.721 Base-Backbone interact. energy: -0.528 local terms energy: -137.521598 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -424.771012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.771012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.242791 (E_RNA) where: Base-Base interactions energy: -268.692 where: short stacking energy: -109.087 Base-Backbone interact. energy: -0.890 local terms energy: -155.661270 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -407.093970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.093970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.700696 (E_RNA) where: Base-Base interactions energy: -263.959 where: short stacking energy: -103.584 Base-Backbone interact. energy: 1.552 local terms energy: -145.293689 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -380.319971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.319971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.019944 (E_RNA) where: Base-Base interactions energy: -246.841 where: short stacking energy: -95.091 Base-Backbone interact. energy: 0.220 local terms energy: -134.398121 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -585.055049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075580 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.377 local terms energy: -195.038541 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -568.587634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.007146 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.957 local terms energy: -186.462567 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -523.695824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.695824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.695333 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.507 local terms energy: -180.671448 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -508.193383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.717342 (E_RNA) where: Base-Base interactions energy: -324.681 where: short stacking energy: -159.941 Base-Backbone interact. energy: 0.538 local terms energy: -184.573891 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -510.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.008467 (E_RNA) where: Base-Base interactions energy: -346.991 where: short stacking energy: -135.202 Base-Backbone interact. energy: 0.552 local terms energy: -164.569505 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -475.661117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.661117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.985325 (E_RNA) where: Base-Base interactions energy: -301.504 where: short stacking energy: -127.612 Base-Backbone interact. energy: -1.432 local terms energy: -173.048731 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -447.232302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.232302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.565847 (E_RNA) where: Base-Base interactions energy: -278.833 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.822 local terms energy: -167.911075 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -440.885492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.885492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.309784 (E_RNA) where: Base-Base interactions energy: -292.210 where: short stacking energy: -108.285 Base-Backbone interact. energy: -0.140 local terms energy: -148.959501 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -416.336016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.336016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.872364 (E_RNA) where: Base-Base interactions energy: -260.920 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.166 local terms energy: -155.785821 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -356.225327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.225327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.523437 (E_RNA) where: Base-Base interactions energy: -223.392 where: short stacking energy: -88.689 Base-Backbone interact. energy: 0.685 local terms energy: -136.816531 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -600.706838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.138974 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -172.764 Base-Backbone interact. energy: -2.435 local terms energy: -197.302776 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -571.397323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572219 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.370 local terms energy: -186.417270 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -539.324620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623233 (E_RNA) where: Base-Base interactions energy: -350.624 where: short stacking energy: -156.547 Base-Backbone interact. energy: -2.439 local terms energy: -186.559587 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -500.656314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.656314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.402380 (E_RNA) where: Base-Base interactions energy: -334.389 where: short stacking energy: -140.454 Base-Backbone interact. energy: 1.255 local terms energy: -168.267775 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -514.325919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.800384 (E_RNA) where: Base-Base interactions energy: -343.492 where: short stacking energy: -145.821 Base-Backbone interact. energy: 1.581 local terms energy: -172.889155 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -467.825844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.100768 (E_RNA) where: Base-Base interactions energy: -311.613 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.353 local terms energy: -156.135216 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -456.920243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.920243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.414276 (E_RNA) where: Base-Base interactions energy: -277.259 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.953 local terms energy: -179.201455 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -412.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.598785 (E_RNA) where: Base-Base interactions energy: -273.088 where: short stacking energy: -116.347 Base-Backbone interact. energy: -1.011 local terms energy: -138.500204 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -412.405662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.405662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.908704 (E_RNA) where: Base-Base interactions energy: -257.391 where: short stacking energy: -113.155 Base-Backbone interact. energy: -0.318 local terms energy: -155.199642 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -375.702988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.702988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.401398 (E_RNA) where: Base-Base interactions energy: -251.929 where: short stacking energy: -103.219 Base-Backbone interact. energy: -0.646 local terms energy: -123.826110 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -582.478179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069436 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -162.506 Base-Backbone interact. energy: -1.226 local terms energy: -186.474282 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -548.426445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.976061 (E_RNA) where: Base-Base interactions energy: -360.859 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.617 local terms energy: -187.500330 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -559.792666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988166 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -137.996 Base-Backbone interact. energy: 0.172 local terms energy: -183.606092 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -532.231833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169635 (E_RNA) where: Base-Base interactions energy: -368.604 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.058 local terms energy: -164.507180 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -508.877393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.742826 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.468 local terms energy: -175.678683 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -459.733271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.733271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.578674 (E_RNA) where: Base-Base interactions energy: -304.419 where: short stacking energy: -127.435 Base-Backbone interact. energy: 2.257 local terms energy: -158.416384 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -465.856596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.856596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811989 (E_RNA) where: Base-Base interactions energy: -301.526 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.160 local terms energy: -165.125842 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -426.508757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.508757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.171997 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.526 local terms energy: -155.538770 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -405.263884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.263884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.162459 (E_RNA) where: Base-Base interactions energy: -263.106 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.623 local terms energy: -142.433578 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -368.831114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.831114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.311146 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -91.574 Base-Backbone interact. energy: 1.040 local terms energy: -138.924284 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -592.455208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.785078 (E_RNA) where: Base-Base interactions energy: -388.949 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.356 local terms energy: -203.479336 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -543.422059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.422059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708070 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.381 local terms energy: -179.162382 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -560.903723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760181 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.472 local terms energy: -171.183396 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -512.565140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.565140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.304171 (E_RNA) where: Base-Base interactions energy: -338.330 where: short stacking energy: -151.629 Base-Backbone interact. energy: 0.527 local terms energy: -175.500795 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -493.154524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.154524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.733497 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.117 local terms energy: -190.818489 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -473.591553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.806969 (E_RNA) where: Base-Base interactions energy: -336.955 where: short stacking energy: -137.114 Base-Backbone interact. energy: -1.119 local terms energy: -135.732783 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -435.386887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.386887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.756733 (E_RNA) where: Base-Base interactions energy: -277.638 where: short stacking energy: -119.936 Base-Backbone interact. energy: -1.225 local terms energy: -156.893595 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -415.260857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.260857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.569021 (E_RNA) where: Base-Base interactions energy: -261.525 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.915 local terms energy: -153.129208 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -387.773914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.773914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.952445 (E_RNA) where: Base-Base interactions energy: -265.009 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.636 local terms energy: -122.307326 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -421.042309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.042309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.055434 (E_RNA) where: Base-Base interactions energy: -280.448 where: short stacking energy: -122.214 Base-Backbone interact. energy: 1.816 local terms energy: -142.423064 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -601.911343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.591751 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.175 local terms energy: -208.623359 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -557.542222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.542222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811870 (E_RNA) where: Base-Base interactions energy: -371.997 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.015 local terms energy: -185.799728 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -566.005616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.005616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370841 (E_RNA) where: Base-Base interactions energy: -368.644 where: short stacking energy: -148.125 Base-Backbone interact. energy: 1.582 local terms energy: -199.308247 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -544.142419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.142419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720707 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.572 local terms energy: -193.501657 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -466.365714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.972823 (E_RNA) where: Base-Base interactions energy: -302.559 where: short stacking energy: -129.595 Base-Backbone interact. energy: -1.449 local terms energy: -162.963986 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -459.220340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.220340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.308644 (E_RNA) where: Base-Base interactions energy: -297.039 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.117 local terms energy: -162.152438 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -445.203353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.203353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.602279 (E_RNA) where: Base-Base interactions energy: -285.348 where: short stacking energy: -116.532 Base-Backbone interact. energy: 0.865 local terms energy: -161.119084 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -431.431734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.431734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.730050 (E_RNA) where: Base-Base interactions energy: -281.048 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.490 local terms energy: -151.191785 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -386.796043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.796043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.496788 (E_RNA) where: Base-Base interactions energy: -254.971 where: short stacking energy: -107.492 Base-Backbone interact. energy: 0.497 local terms energy: -133.023471 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -421.091835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.091835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.449917 (E_RNA) where: Base-Base interactions energy: -271.214 where: short stacking energy: -114.122 Base-Backbone interact. energy: -0.233 local terms energy: -150.002856 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -599.939286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689234 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -173.919 Base-Backbone interact. energy: 0.319 local terms energy: -190.877813 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -555.339876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.339876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.087864 (E_RNA) where: Base-Base interactions energy: -356.482 where: short stacking energy: -160.301 Base-Backbone interact. energy: -2.358 local terms energy: -197.247953 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -554.608689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.973562 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -140.885 Base-Backbone interact. energy: -1.609 local terms energy: -175.407816 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -521.734719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.734719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804682 (E_RNA) where: Base-Base interactions energy: -348.512 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.847 local terms energy: -173.446323 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -479.099187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.099187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.484693 (E_RNA) where: Base-Base interactions energy: -310.432 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.285 local terms energy: -168.767704 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -446.861240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.861240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.331035 (E_RNA) where: Base-Base interactions energy: -280.337 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.854 local terms energy: -166.140001 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -441.028454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.028454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.707145 (E_RNA) where: Base-Base interactions energy: -283.264 where: short stacking energy: -116.929 Base-Backbone interact. energy: 1.492 local terms energy: -159.935390 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -451.640049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.640049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.092752 (E_RNA) where: Base-Base interactions energy: -295.217 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.397 local terms energy: -156.478772 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -407.755607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.755607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.088367 (E_RNA) where: Base-Base interactions energy: -270.849 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.877 local terms energy: -136.363091 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -378.442669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.442669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.641519 (E_RNA) where: Base-Base interactions energy: -247.375 where: short stacking energy: -110.806 Base-Backbone interact. energy: -0.649 local terms energy: -130.617922 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -615.413247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.413247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.865344 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.871 local terms energy: -210.629682 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -550.064347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.064347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.333174 (E_RNA) where: Base-Base interactions energy: -367.399 where: short stacking energy: -149.333 Base-Backbone interact. energy: 0.247 local terms energy: -183.180713 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -546.651846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.651846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410836 (E_RNA) where: Base-Base interactions energy: -356.867 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.518 local terms energy: -190.026054 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -521.993773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.993773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834226 (E_RNA) where: Base-Base interactions energy: -339.596 where: short stacking energy: -146.427 Base-Backbone interact. energy: -1.525 local terms energy: -181.712440 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -493.149910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.149910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870286 (E_RNA) where: Base-Base interactions energy: -320.923 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.760 local terms energy: -172.188176 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -468.941733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.941733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.294880 (E_RNA) where: Base-Base interactions energy: -295.731 where: short stacking energy: -135.827 Base-Backbone interact. energy: 0.436 local terms energy: -173.999328 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -464.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.434778 (E_RNA) where: Base-Base interactions energy: -301.682 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.597 local terms energy: -163.156231 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -429.033566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.033566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.144644 (E_RNA) where: Base-Base interactions energy: -282.247 where: short stacking energy: -129.526 Base-Backbone interact. energy: -0.291 local terms energy: -146.606382 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -411.107751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.107751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.659511 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -101.042 Base-Backbone interact. energy: -0.520 local terms energy: -147.608394 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -342.021780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.021780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.264491 (E_RNA) where: Base-Base interactions energy: -212.761 where: short stacking energy: -79.528 Base-Backbone interact. energy: 0.979 local terms energy: -131.482124 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -612.101367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.101367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.373424 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.446 local terms energy: -199.022307 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -557.438841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569733 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.137 local terms energy: -190.586366 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -533.123388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.123388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331274 (E_RNA) where: Base-Base interactions energy: -346.644 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.527 local terms energy: -186.160404 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -513.488505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.488505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411438 (E_RNA) where: Base-Base interactions energy: -329.167 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.204 local terms energy: -185.040159 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -485.692861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.692861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054686 (E_RNA) where: Base-Base interactions energy: -322.879 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.205 local terms energy: -162.970688 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -435.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.811381 (E_RNA) where: Base-Base interactions energy: -300.550 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.580 local terms energy: -134.680649 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -428.139386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.139386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.653180 (E_RNA) where: Base-Base interactions energy: -283.359 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.510 local terms energy: -144.784396 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -433.293505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.293505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.805144 (E_RNA) where: Base-Base interactions energy: -290.545 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.990 local terms energy: -142.269797 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -413.067517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.067517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.802678 (E_RNA) where: Base-Base interactions energy: -257.540 where: short stacking energy: -99.814 Base-Backbone interact. energy: -0.915 local terms energy: -155.348543 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -387.601339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.601339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.300391 (E_RNA) where: Base-Base interactions energy: -256.420 where: short stacking energy: -119.763 Base-Backbone interact. energy: 1.449 local terms energy: -135.329461 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -612.673954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.673954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420857 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -173.451 Base-Backbone interact. energy: -1.118 local terms energy: -205.408829 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -565.565238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728330 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.465 local terms energy: -178.770728 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -520.062720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.069402 (E_RNA) where: Base-Base interactions energy: -336.156 where: short stacking energy: -144.251 Base-Backbone interact. energy: 1.201 local terms energy: -186.114785 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -511.036587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.036587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.204274 (E_RNA) where: Base-Base interactions energy: -337.879 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.738 local terms energy: -172.587223 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -474.670112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.670112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.067725 (E_RNA) where: Base-Base interactions energy: -310.364 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.391 local terms energy: -164.313029 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -458.578936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.578936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.047148 (E_RNA) where: Base-Base interactions energy: -294.321 where: short stacking energy: -128.822 Base-Backbone interact. energy: -0.058 local terms energy: -164.667684 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -409.206804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.206804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.590436 (E_RNA) where: Base-Base interactions energy: -265.385 where: short stacking energy: -120.228 Base-Backbone interact. energy: -0.454 local terms energy: -143.752025 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -425.044337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.044337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.871412 (E_RNA) where: Base-Base interactions energy: -277.625 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.077 local terms energy: -148.169259 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -416.082710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.082710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.580370 (E_RNA) where: Base-Base interactions energy: -267.760 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.556 local terms energy: -148.265155 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -380.408946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.408946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.854496 (E_RNA) where: Base-Base interactions energy: -231.865 where: short stacking energy: -97.426 Base-Backbone interact. energy: -1.407 local terms energy: -150.582442 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -594.709738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.709738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765195 (E_RNA) where: Base-Base interactions energy: -394.049 where: short stacking energy: -163.713 Base-Backbone interact. energy: 1.889 local terms energy: -202.605604 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -573.876958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.354986 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.503 local terms energy: -189.307637 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -533.117166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.661628 (E_RNA) where: Base-Base interactions energy: -341.647 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.198 local terms energy: -191.816128 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -540.051038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.051038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717601 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -163.784 Base-Backbone interact. energy: 0.481 local terms energy: -167.011712 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -488.100934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.100934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.927214 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -144.048 Base-Backbone interact. energy: -0.555 local terms energy: -168.644732 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -455.651968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.651968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.883790 (E_RNA) where: Base-Base interactions energy: -297.692 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.917 local terms energy: -157.274492 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -426.978830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.978830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.490400 (E_RNA) where: Base-Base interactions energy: -292.438 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.098 local terms energy: -134.953976 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -428.522524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.522524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.359686 (E_RNA) where: Base-Base interactions energy: -275.863 where: short stacking energy: -93.336 Base-Backbone interact. energy: -1.117 local terms energy: -152.379965 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -422.239713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.239713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.934388 (E_RNA) where: Base-Base interactions energy: -263.551 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.357 local terms energy: -159.026482 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -350.775425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.775425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.055676 (E_RNA) where: Base-Base interactions energy: -237.512 where: short stacking energy: -90.995 Base-Backbone interact. energy: 1.910 local terms energy: -116.453159 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.820999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.820999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222820 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.795 local terms energy: -202.150219 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -576.389216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.389216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059010 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -166.495 Base-Backbone interact. energy: -1.973 local terms energy: -185.565636 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -538.225841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.225841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.022630 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.864 local terms energy: -176.175305 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -537.891649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.891649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.650707 (E_RNA) where: Base-Base interactions energy: -349.856 where: short stacking energy: -153.915 Base-Backbone interact. energy: 0.583 local terms energy: -189.378139 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -469.348792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.348792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.942793 (E_RNA) where: Base-Base interactions energy: -299.709 where: short stacking energy: -134.608 Base-Backbone interact. energy: -0.330 local terms energy: -169.903755 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -468.178006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.611353 (E_RNA) where: Base-Base interactions energy: -303.110 where: short stacking energy: -120.477 Base-Backbone interact. energy: -1.417 local terms energy: -164.084035 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -440.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.718358 (E_RNA) where: Base-Base interactions energy: -296.142 where: short stacking energy: -117.393 Base-Backbone interact. energy: 1.653 local terms energy: -146.229774 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -438.766457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.766457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.742042 (E_RNA) where: Base-Base interactions energy: -300.970 where: short stacking energy: -125.755 Base-Backbone interact. energy: 4.717 local terms energy: -143.489726 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -412.871498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.293679 (E_RNA) where: Base-Base interactions energy: -256.445 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.799 local terms energy: -156.049327 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -369.643103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.643103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.238826 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -102.136 Base-Backbone interact. energy: -1.078 local terms energy: -118.150994 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -589.725106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136131 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -163.918 Base-Backbone interact. energy: -1.200 local terms energy: -198.060614 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -596.837996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.837996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032714 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -158.942 Base-Backbone interact. energy: -1.075 local terms energy: -187.072865 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -545.408125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807991 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -153.226 Base-Backbone interact. energy: -1.260 local terms energy: -181.545138 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -528.601126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.491597 (E_RNA) where: Base-Base interactions energy: -349.392 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.513 local terms energy: -179.587173 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -475.727492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.727492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.434705 (E_RNA) where: Base-Base interactions energy: -299.357 where: short stacking energy: -147.624 Base-Backbone interact. energy: 1.338 local terms energy: -178.415586 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -450.623684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.623684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.127980 (E_RNA) where: Base-Base interactions energy: -283.983 where: short stacking energy: -111.201 Base-Backbone interact. energy: 0.813 local terms energy: -167.957379 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -449.067505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.067505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306375 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -125.136 Base-Backbone interact. energy: 1.823 local terms energy: -161.222199 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -408.215772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.215772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.259532 (E_RNA) where: Base-Base interactions energy: -247.905 where: short stacking energy: -96.510 Base-Backbone interact. energy: -1.283 local terms energy: -160.071247 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -432.401806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.401806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.009236 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -123.955 Base-Backbone interact. energy: 0.492 local terms energy: -166.768978 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -366.338583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.338583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.873825 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -93.503 Base-Backbone interact. energy: 2.313 local terms energy: -127.434262 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -611.724737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.724737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268049 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -173.514 Base-Backbone interact. energy: -1.572 local terms energy: -194.989216 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -569.669153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085568 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -162.438 Base-Backbone interact. energy: 0.913 local terms energy: -194.361641 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -543.090464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.090464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.469953 (E_RNA) where: Base-Base interactions energy: -352.911 where: short stacking energy: -156.020 Base-Backbone interact. energy: 1.334 local terms energy: -191.892712 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -547.292013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.794309 (E_RNA) where: Base-Base interactions energy: -363.175 where: short stacking energy: -151.528 Base-Backbone interact. energy: -3.084 local terms energy: -181.535461 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -470.490080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.490080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.907232 (E_RNA) where: Base-Base interactions energy: -297.182 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.876 local terms energy: -172.848980 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -465.570774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659452 (E_RNA) where: Base-Base interactions energy: -301.551 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.244 local terms energy: -163.864785 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -424.707537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.707537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.985483 (E_RNA) where: Base-Base interactions energy: -277.447 where: short stacking energy: -106.945 Base-Backbone interact. energy: 1.864 local terms energy: -149.401878 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -433.370598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.370598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.797584 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -119.358 Base-Backbone interact. energy: 1.929 local terms energy: -144.223870 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -420.228105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.228105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.103267 (E_RNA) where: Base-Base interactions energy: -268.685 where: short stacking energy: -118.956 Base-Backbone interact. energy: 0.802 local terms energy: -153.219795 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -388.849651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.849651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.456077 (E_RNA) where: Base-Base interactions energy: -247.557 where: short stacking energy: -103.512 Base-Backbone interact. energy: -0.280 local terms energy: -141.618704 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -614.152270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.152270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.199066 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.444 local terms energy: -196.495167 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -584.415386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.204631 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.440 local terms energy: -194.438446 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -546.113544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.113544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.201862 (E_RNA) where: Base-Base interactions energy: -360.140 where: short stacking energy: -142.054 Base-Backbone interact. energy: 0.653 local terms energy: -186.714638 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -541.046465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643157 (E_RNA) where: Base-Base interactions energy: -358.225 where: short stacking energy: -155.444 Base-Backbone interact. energy: 0.169 local terms energy: -183.587011 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -490.119602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.584444 (E_RNA) where: Base-Base interactions energy: -319.337 where: short stacking energy: -127.485 Base-Backbone interact. energy: -0.119 local terms energy: -171.128063 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -455.502983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.502983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140501 (E_RNA) where: Base-Base interactions energy: -289.438 where: short stacking energy: -124.341 Base-Backbone interact. energy: -0.419 local terms energy: -166.282902 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -449.525632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.525632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.765337 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.631 local terms energy: -145.407728 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -427.309567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.309567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.737017 (E_RNA) where: Base-Base interactions energy: -265.644 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.014 local terms energy: -162.079355 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -410.301715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.301715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.705132 (E_RNA) where: Base-Base interactions energy: -266.195 where: short stacking energy: -110.542 Base-Backbone interact. energy: 1.008 local terms energy: -146.517281 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -403.041978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.041978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.463373 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.181 local terms energy: -138.926979 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -611.852393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.852393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.312077 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -150.961 Base-Backbone interact. energy: -1.229 local terms energy: -200.855090 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -588.867453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835884 (E_RNA) where: Base-Base interactions energy: -402.031 where: short stacking energy: -159.113 Base-Backbone interact. energy: 2.115 local terms energy: -189.919500 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -557.577548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.521984 (E_RNA) where: Base-Base interactions energy: -374.045 where: short stacking energy: -145.809 Base-Backbone interact. energy: 0.259 local terms energy: -184.735569 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -521.097176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.097176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935892 (E_RNA) where: Base-Base interactions energy: -337.995 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.559 local terms energy: -183.382508 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -512.872536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.872536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.472712 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.213 local terms energy: -172.160910 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -472.232573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.232573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.538469 (E_RNA) where: Base-Base interactions energy: -313.284 where: short stacking energy: -128.934 Base-Backbone interact. energy: -1.072 local terms energy: -158.182474 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -445.884487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.884487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.375441 (E_RNA) where: Base-Base interactions energy: -285.334 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.435 local terms energy: -160.605831 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -446.886057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.886057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.281621 (E_RNA) where: Base-Base interactions energy: -283.870 where: short stacking energy: -124.255 Base-Backbone interact. energy: -0.278 local terms energy: -163.133575 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -414.285195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.285195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.712980 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -107.913 Base-Backbone interact. energy: -1.046 local terms energy: -147.469771 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -389.169896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.169896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.424411 (E_RNA) where: Base-Base interactions energy: -262.759 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.642 local terms energy: -126.023869 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -574.122507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677683 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -157.612 Base-Backbone interact. energy: -1.726 local terms energy: -205.489428 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -598.164127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769641 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -163.651 Base-Backbone interact. energy: 0.048 local terms energy: -195.796958 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -544.700671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.433878 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -143.356 Base-Backbone interact. energy: -1.182 local terms energy: -185.348120 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -529.204058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.204058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134994 (E_RNA) where: Base-Base interactions energy: -335.380 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.308 local terms energy: -195.446801 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -500.671596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.671596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.005009 (E_RNA) where: Base-Base interactions energy: -316.730 where: short stacking energy: -133.093 Base-Backbone interact. energy: -2.001 local terms energy: -182.273909 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -456.595549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.595549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.966468 (E_RNA) where: Base-Base interactions energy: -296.766 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.787 local terms energy: -159.413455 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -452.252872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.252872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.666518 (E_RNA) where: Base-Base interactions energy: -280.754 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.293 local terms energy: -171.619411 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -444.709125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.709125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.107104 (E_RNA) where: Base-Base interactions energy: -317.657 where: short stacking energy: -135.027 Base-Backbone interact. energy: 0.733 local terms energy: -128.183387 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -384.877187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.877187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.994283 (E_RNA) where: Base-Base interactions energy: -249.990 where: short stacking energy: -94.428 Base-Backbone interact. energy: 0.469 local terms energy: -136.473500 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -422.512523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.512523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.082266 (E_RNA) where: Base-Base interactions energy: -260.900 where: short stacking energy: -104.200 Base-Backbone interact. energy: 0.106 local terms energy: -162.287529 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -586.329604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.329604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587511 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.383 local terms energy: -193.470863 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -600.316447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.316447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685093 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -160.952 Base-Backbone interact. energy: 1.056 local terms energy: -186.026337 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -557.136221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.136221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.371582 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.787 local terms energy: -185.769674 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -520.763207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.763207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.093793 (E_RNA) where: Base-Base interactions energy: -339.008 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.246 local terms energy: -181.839396 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -478.572059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.572059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.783389 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.290 local terms energy: -164.384296 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -465.667140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.422593 (E_RNA) where: Base-Base interactions energy: -283.537 where: short stacking energy: -118.299 Base-Backbone interact. energy: -1.952 local terms energy: -180.934013 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -448.985453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.985453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.238590 (E_RNA) where: Base-Base interactions energy: -292.936 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.290 local terms energy: -156.012825 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -412.900399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.900399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.287856 (E_RNA) where: Base-Base interactions energy: -275.838 where: short stacking energy: -115.368 Base-Backbone interact. energy: -0.354 local terms energy: -137.094932 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -432.638244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.638244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.046713 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.216 local terms energy: -153.916226 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -346.838384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.838384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264409 (E_RNA) where: Base-Base interactions energy: -218.438 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.158 local terms energy: -128.668586 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -614.200284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.200284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.570120 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -162.220 Base-Backbone interact. energy: 0.718 local terms energy: -192.196196 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -576.884214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694710 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -185.103 Base-Backbone interact. energy: 0.631 local terms energy: -175.903798 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -559.396610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.396610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.824861 (E_RNA) where: Base-Base interactions energy: -366.883 where: short stacking energy: -138.099 Base-Backbone interact. energy: -1.451 local terms energy: -191.490160 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -524.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455564 (E_RNA) where: Base-Base interactions energy: -345.037 where: short stacking energy: -132.074 Base-Backbone interact. energy: -0.643 local terms energy: -179.775737 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -462.040479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.040479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.512353 (E_RNA) where: Base-Base interactions energy: -311.501 where: short stacking energy: -132.109 Base-Backbone interact. energy: 1.033 local terms energy: -152.044787 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -463.985650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.985650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.160072 (E_RNA) where: Base-Base interactions energy: -292.301 where: short stacking energy: -121.056 Base-Backbone interact. energy: -0.349 local terms energy: -171.509833 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -452.752593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.752593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.255439 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -116.760 Base-Backbone interact. energy: 1.305 local terms energy: -164.910310 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -433.991713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.991713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.387987 (E_RNA) where: Base-Base interactions energy: -288.316 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.229 local terms energy: -145.842730 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -424.217247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.217247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.382039 (E_RNA) where: Base-Base interactions energy: -259.805 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.179 local terms energy: -164.398505 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -405.540293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.540293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.570059 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -113.074 Base-Backbone interact. energy: -1.087 local terms energy: -152.721128 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -614.397474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.248124 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.580 local terms energy: -204.568896 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -572.161963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710875 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -163.020 Base-Backbone interact. energy: -1.319 local terms energy: -190.127238 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -564.045835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.045835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444530 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.911 local terms energy: -192.756450 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -529.792133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.099241 (E_RNA) where: Base-Base interactions energy: -356.254 where: short stacking energy: -151.624 Base-Backbone interact. energy: -1.136 local terms energy: -172.709419 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -477.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.527120 (E_RNA) where: Base-Base interactions energy: -292.514 where: short stacking energy: -129.491 Base-Backbone interact. energy: -1.372 local terms energy: -184.641412 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -458.990452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.990452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.552496 (E_RNA) where: Base-Base interactions energy: -287.862 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.642 local terms energy: -171.048890 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -430.699287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.699287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.332022 (E_RNA) where: Base-Base interactions energy: -281.219 where: short stacking energy: -132.683 Base-Backbone interact. energy: 4.173 local terms energy: -154.286092 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -406.806512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.806512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.987107 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.502 local terms energy: -156.188299 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -392.922894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.922894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.276595 (E_RNA) where: Base-Base interactions energy: -256.582 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.487 local terms energy: -136.207151 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -431.272739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.272739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.794893 (E_RNA) where: Base-Base interactions energy: -280.136 where: short stacking energy: -129.989 Base-Backbone interact. energy: -0.062 local terms energy: -151.596800 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -599.900509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585543 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -168.622 Base-Backbone interact. energy: 0.691 local terms energy: -193.718176 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -557.291470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954672 (E_RNA) where: Base-Base interactions energy: -353.697 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.983 local terms energy: -203.274265 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -563.648736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099816 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.903 local terms energy: -174.157758 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -539.580387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.580387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.746678 (E_RNA) where: Base-Base interactions energy: -366.828 where: short stacking energy: -154.911 Base-Backbone interact. energy: -1.180 local terms energy: -171.738358 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -463.438595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.438595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787507 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -133.558 Base-Backbone interact. energy: 1.591 local terms energy: -161.907637 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -458.090449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.090449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.171662 (E_RNA) where: Base-Base interactions energy: -289.301 where: short stacking energy: -122.334 Base-Backbone interact. energy: -1.023 local terms energy: -167.847941 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -420.592180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.592180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.981436 (E_RNA) where: Base-Base interactions energy: -285.083 where: short stacking energy: -118.269 Base-Backbone interact. energy: 0.313 local terms energy: -136.210815 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -426.373273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.373273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.491536 (E_RNA) where: Base-Base interactions energy: -277.274 where: short stacking energy: -117.904 Base-Backbone interact. energy: -2.310 local terms energy: -147.907153 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -409.416638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.416638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.254977 (E_RNA) where: Base-Base interactions energy: -273.043 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.889 local terms energy: -136.323249 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -407.445615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.445615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.601296 (E_RNA) where: Base-Base interactions energy: -262.438 where: short stacking energy: -115.762 Base-Backbone interact. energy: 0.384 local terms energy: -145.547954 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -613.328018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.328018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.845363 (E_RNA) where: Base-Base interactions energy: -419.952 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.737 local terms energy: -193.156281 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -588.872847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306089 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -169.239 Base-Backbone interact. energy: 2.188 local terms energy: -180.060160 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -538.953379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.953379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329017 (E_RNA) where: Base-Base interactions energy: -350.196 where: short stacking energy: -140.821 Base-Backbone interact. energy: -3.211 local terms energy: -185.922049 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -544.501352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.236071 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -151.645 Base-Backbone interact. energy: -2.286 local terms energy: -181.552397 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -464.708000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.282236 (E_RNA) where: Base-Base interactions energy: -290.660 where: short stacking energy: -118.085 Base-Backbone interact. energy: 0.763 local terms energy: -175.385247 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -467.441154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.441154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143969 (E_RNA) where: Base-Base interactions energy: -301.194 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.665 local terms energy: -166.284909 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -438.961963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.961963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.440296 (E_RNA) where: Base-Base interactions energy: -284.785 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.746 local terms energy: -153.909599 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -440.585663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959862 (E_RNA) where: Base-Base interactions energy: -281.287 where: short stacking energy: -118.158 Base-Backbone interact. energy: -0.423 local terms energy: -160.250494 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -432.517822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.517822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.160560 (E_RNA) where: Base-Base interactions energy: -287.167 where: short stacking energy: -124.704 Base-Backbone interact. energy: 0.880 local terms energy: -146.873362 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -384.216178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.216178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.597345 (E_RNA) where: Base-Base interactions energy: -232.737 where: short stacking energy: -92.200 Base-Backbone interact. energy: 0.512 local terms energy: -152.371932 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -593.078362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217370 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -156.993 Base-Backbone interact. energy: -1.276 local terms energy: -175.469272 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -585.477322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962331 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -175.911 Base-Backbone interact. energy: 3.572 local terms energy: -192.648081 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -559.909377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472409 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.426 local terms energy: -188.179440 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -531.937327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.937327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.243528 (E_RNA) where: Base-Base interactions energy: -329.608 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.608 local terms energy: -202.027281 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -499.661750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046783 (E_RNA) where: Base-Base interactions energy: -319.651 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.677 local terms energy: -179.718287 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -475.897634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.897634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.095619 (E_RNA) where: Base-Base interactions energy: -315.495 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.329 local terms energy: -160.272035 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -447.667175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.667175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.972026 (E_RNA) where: Base-Base interactions energy: -276.889 where: short stacking energy: -120.613 Base-Backbone interact. energy: -0.031 local terms energy: -171.052052 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -432.291099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.291099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.655574 (E_RNA) where: Base-Base interactions energy: -274.440 where: short stacking energy: -117.267 Base-Backbone interact. energy: -0.369 local terms energy: -157.846580 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -438.346186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.675093 (E_RNA) where: Base-Base interactions energy: -291.589 where: short stacking energy: -125.758 Base-Backbone interact. energy: -1.165 local terms energy: -145.921318 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -370.583122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.583122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.771226 (E_RNA) where: Base-Base interactions energy: -230.368 where: short stacking energy: -89.977 Base-Backbone interact. energy: 0.827 local terms energy: -142.230528 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -613.197011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.197011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.772101 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -167.128 Base-Backbone interact. energy: -1.717 local terms energy: -196.069012 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -578.979978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516847 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -168.503 Base-Backbone interact. energy: -1.282 local terms energy: -199.533635 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -558.012280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.012280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.683962 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -161.008 Base-Backbone interact. energy: -1.332 local terms energy: -186.360679 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -519.900427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209090 (E_RNA) where: Base-Base interactions energy: -342.974 where: short stacking energy: -136.314 Base-Backbone interact. energy: -1.913 local terms energy: -175.322074 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -491.373863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.373863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.680912 (E_RNA) where: Base-Base interactions energy: -302.451 where: short stacking energy: -135.062 Base-Backbone interact. energy: -1.205 local terms energy: -188.024164 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -423.354578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.354578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.824278 (E_RNA) where: Base-Base interactions energy: -274.885 where: short stacking energy: -104.153 Base-Backbone interact. energy: -1.204 local terms energy: -147.735451 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -438.788536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.788536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.693976 (E_RNA) where: Base-Base interactions energy: -286.218 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.428 local terms energy: -153.047921 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -451.203370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.203370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.259606 (E_RNA) where: Base-Base interactions energy: -286.185 where: short stacking energy: -130.192 Base-Backbone interact. energy: 1.083 local terms energy: -167.157069 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -405.903388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.903388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.430286 (E_RNA) where: Base-Base interactions energy: -261.721 where: short stacking energy: -105.362 Base-Backbone interact. energy: -0.324 local terms energy: -144.385387 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -382.560643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.560643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.802082 (E_RNA) where: Base-Base interactions energy: -249.628 where: short stacking energy: -107.514 Base-Backbone interact. energy: -1.759 local terms energy: -132.414264 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -578.147766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.147766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163092 (E_RNA) where: Base-Base interactions energy: -366.354 where: short stacking energy: -172.343 Base-Backbone interact. energy: -2.275 local terms energy: -209.534943 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -594.163627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.163627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558894 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.231 local terms energy: -194.737785 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -573.698838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917438 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.135 local terms energy: -198.448515 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -540.431418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.431418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540634 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -136.088 Base-Backbone interact. energy: 0.470 local terms energy: -192.096879 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -482.373499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.373499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.584585 (E_RNA) where: Base-Base interactions energy: -302.618 where: short stacking energy: -139.607 Base-Backbone interact. energy: -2.173 local terms energy: -177.792878 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -445.702194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.702194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.861275 (E_RNA) where: Base-Base interactions energy: -280.689 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.102 local terms energy: -165.069617 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -462.261740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.261740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.441022 (E_RNA) where: Base-Base interactions energy: -298.685 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.618 local terms energy: -164.138629 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -412.725624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.725624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.152095 (E_RNA) where: Base-Base interactions energy: -258.114 where: short stacking energy: -95.314 Base-Backbone interact. energy: -1.021 local terms energy: -154.017337 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -395.678689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.678689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.121174 (E_RNA) where: Base-Base interactions energy: -258.269 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.571 local terms energy: -137.280746 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -390.861057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.861057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.400658 (E_RNA) where: Base-Base interactions energy: -256.575 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.585 local terms energy: -137.240334 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -588.073958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.073958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701737 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -176.682 Base-Backbone interact. energy: -1.452 local terms energy: -197.945938 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -576.503584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865529 (E_RNA) where: Base-Base interactions energy: -399.703 where: short stacking energy: -172.421 Base-Backbone interact. energy: 2.334 local terms energy: -179.496421 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -558.255222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514441 (E_RNA) where: Base-Base interactions energy: -366.394 where: short stacking energy: -157.799 Base-Backbone interact. energy: 2.312 local terms energy: -194.432761 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -565.067564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012721 (E_RNA) where: Base-Base interactions energy: -379.023 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.567 local terms energy: -186.423020 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -486.793356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.793356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.407101 (E_RNA) where: Base-Base interactions energy: -317.455 where: short stacking energy: -133.409 Base-Backbone interact. energy: -0.581 local terms energy: -169.371692 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -446.708805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.708805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.958110 (E_RNA) where: Base-Base interactions energy: -275.110 where: short stacking energy: -115.665 Base-Backbone interact. energy: -0.872 local terms energy: -170.976957 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -453.694205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.694205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.189854 (E_RNA) where: Base-Base interactions energy: -283.984 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.472 local terms energy: -169.734513 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -423.420922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.420922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.963969 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.320 local terms energy: -155.408291 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -405.723245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.723245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.814639 (E_RNA) where: Base-Base interactions energy: -276.954 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.248 local terms energy: -129.612601 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -394.044354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.044354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.090247 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -95.538 Base-Backbone interact. energy: 0.466 local terms energy: -140.945040 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -586.404028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796170 (E_RNA) where: Base-Base interactions energy: -390.384 where: short stacking energy: -177.204 Base-Backbone interact. energy: -0.646 local terms energy: -195.765992 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -579.835347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.835347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177436 (E_RNA) where: Base-Base interactions energy: -385.308 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.985 local terms energy: -193.884966 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -560.479339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874026 (E_RNA) where: Base-Base interactions energy: -374.606 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.404 local terms energy: -185.863560 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -523.370947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.370947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.654763 (E_RNA) where: Base-Base interactions energy: -354.942 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.442 local terms energy: -168.270641 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -484.121336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.121336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.609851 (E_RNA) where: Base-Base interactions energy: -317.255 where: short stacking energy: -132.763 Base-Backbone interact. energy: -1.110 local terms energy: -166.244388 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -441.900265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.900265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.659600 (E_RNA) where: Base-Base interactions energy: -276.714 where: short stacking energy: -107.498 Base-Backbone interact. energy: 0.226 local terms energy: -166.171730 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -434.487833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.487833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.142207 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.690 local terms energy: -165.157416 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -427.581460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.581460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.949211 (E_RNA) where: Base-Base interactions energy: -277.065 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.085 local terms energy: -150.799820 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -411.524660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.524660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.900475 (E_RNA) where: Base-Base interactions energy: -275.606 where: short stacking energy: -105.184 Base-Backbone interact. energy: -2.523 local terms energy: -133.771424 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -383.586519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.586519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.136499 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -111.623 Base-Backbone interact. energy: 0.710 local terms energy: -140.653953 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -598.452456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157949 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -184.319 Base-Backbone interact. energy: -0.671 local terms energy: -211.265498 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -581.061028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.061028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127541 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -159.226 Base-Backbone interact. energy: -1.743 local terms energy: -192.810465 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -557.847101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498038 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -146.602 Base-Backbone interact. energy: -0.652 local terms energy: -191.282348 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -494.180593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.180593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.378182 (E_RNA) where: Base-Base interactions energy: -300.799 where: short stacking energy: -134.597 Base-Backbone interact. energy: -0.977 local terms energy: -192.601655 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -532.665873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.665873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892028 (E_RNA) where: Base-Base interactions energy: -360.101 where: short stacking energy: -151.589 Base-Backbone interact. energy: 2.242 local terms energy: -175.033155 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -443.034383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.034383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196007 (E_RNA) where: Base-Base interactions energy: -277.352 where: short stacking energy: -132.083 Base-Backbone interact. energy: -0.458 local terms energy: -165.385238 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -431.134434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.821668 (E_RNA) where: Base-Base interactions energy: -268.909 where: short stacking energy: -114.431 Base-Backbone interact. energy: -0.555 local terms energy: -162.357794 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -413.456621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.456621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.543511 (E_RNA) where: Base-Base interactions energy: -272.508 where: short stacking energy: -111.612 Base-Backbone interact. energy: 2.483 local terms energy: -143.519049 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -419.945182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.945182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.831763 (E_RNA) where: Base-Base interactions energy: -266.318 where: short stacking energy: -106.850 Base-Backbone interact. energy: 0.381 local terms energy: -154.894227 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -342.072883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.486533 (E_RNA) where: Base-Base interactions energy: -230.467 where: short stacking energy: -86.923 Base-Backbone interact. energy: 0.579 local terms energy: -117.598861 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -602.079674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.079674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360063 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.744 local terms energy: -200.006677 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -589.595888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.595888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905405 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.720 local terms energy: -199.313093 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -569.858628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289790 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -160.681 Base-Backbone interact. energy: -1.418 local terms energy: -185.975330 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -490.911208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.911208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.247206 (E_RNA) where: Base-Base interactions energy: -311.025 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.255 local terms energy: -179.967042 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -510.596626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.596626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.999840 (E_RNA) where: Base-Base interactions energy: -337.901 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.554 local terms energy: -172.545482 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -457.280949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.280949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.032981 (E_RNA) where: Base-Base interactions energy: -310.782 where: short stacking energy: -129.028 Base-Backbone interact. energy: 1.055 local terms energy: -148.305445 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -450.831644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.831644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.022114 (E_RNA) where: Base-Base interactions energy: -297.879 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.888 local terms energy: -152.254615 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -415.470578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.470578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.934290 (E_RNA) where: Base-Base interactions energy: -261.674 where: short stacking energy: -119.108 Base-Backbone interact. energy: -1.185 local terms energy: -153.075399 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -405.589753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.589753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.056126 (E_RNA) where: Base-Base interactions energy: -275.800 where: short stacking energy: -105.201 Base-Backbone interact. energy: 2.240 local terms energy: -132.496240 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -391.531161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.531161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.770604 (E_RNA) where: Base-Base interactions energy: -267.538 where: short stacking energy: -108.417 Base-Backbone interact. energy: -2.029 local terms energy: -123.204414 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -613.403034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.673316 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.247 local terms energy: -203.392344 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -575.947955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458468 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.781 local terms energy: -194.423877 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -568.987789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464860 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -161.365 Base-Backbone interact. energy: 0.016 local terms energy: -185.782891 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -512.925985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.925985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242709 (E_RNA) where: Base-Base interactions energy: -354.382 where: short stacking energy: -140.943 Base-Backbone interact. energy: -1.248 local terms energy: -157.612959 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -477.974609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.974609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.237881 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -136.242 Base-Backbone interact. energy: 0.840 local terms energy: -165.298668 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -441.158291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.158291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.870812 (E_RNA) where: Base-Base interactions energy: -291.691 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.702 local terms energy: -149.477814 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -439.044360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.044360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.396000 (E_RNA) where: Base-Base interactions energy: -282.144 where: short stacking energy: -121.411 Base-Backbone interact. energy: 0.159 local terms energy: -158.411542 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -417.556366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.556366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771831 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -116.294 Base-Backbone interact. energy: 0.118 local terms energy: -152.146530 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -394.417992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.417992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549364 (E_RNA) where: Base-Base interactions energy: -259.022 where: short stacking energy: -93.474 Base-Backbone interact. energy: -1.168 local terms energy: -134.359587 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -386.557867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.557867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.137286 (E_RNA) where: Base-Base interactions energy: -245.498 where: short stacking energy: -101.936 Base-Backbone interact. energy: -1.623 local terms energy: -140.015839 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -612.101776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.101776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.185997 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.350 local terms energy: -196.359651 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -569.001286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.001286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637740 (E_RNA) where: Base-Base interactions energy: -379.186 where: short stacking energy: -152.144 Base-Backbone interact. energy: -1.353 local terms energy: -189.098835 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -578.316354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.316354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486903 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.010 local terms energy: -205.861706 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -529.939384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.939384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.284772 (E_RNA) where: Base-Base interactions energy: -342.982 where: short stacking energy: -142.855 Base-Backbone interact. energy: 1.585 local terms energy: -188.887632 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -463.954349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.954349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.113699 (E_RNA) where: Base-Base interactions energy: -291.483 where: short stacking energy: -120.535 Base-Backbone interact. energy: -0.645 local terms energy: -171.985289 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -446.535372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.535372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.705268 (E_RNA) where: Base-Base interactions energy: -281.757 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.983 local terms energy: -163.965645 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -456.426920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.758114 (E_RNA) where: Base-Base interactions energy: -303.978 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.471 local terms energy: -152.308670 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -435.241032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.241032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.655167 (E_RNA) where: Base-Base interactions energy: -288.474 where: short stacking energy: -121.686 Base-Backbone interact. energy: 2.062 local terms energy: -149.243657 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -433.102973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.102973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.541703 (E_RNA) where: Base-Base interactions energy: -275.302 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.690 local terms energy: -157.550255 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -399.253379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.253379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.051332 (E_RNA) where: Base-Base interactions energy: -263.840 where: short stacking energy: -101.731 Base-Backbone interact. energy: -0.546 local terms energy: -135.665068 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -614.748719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.748719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.837928 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.291 local terms energy: -197.527821 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -600.864090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.178352 (E_RNA) where: Base-Base interactions energy: -397.036 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.612 local terms energy: -203.530701 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -562.362105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.597212 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -158.378 Base-Backbone interact. energy: -1.117 local terms energy: -176.466376 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -529.743185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.743185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902739 (E_RNA) where: Base-Base interactions energy: -363.798 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.452 local terms energy: -166.652053 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -468.167349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.167349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734136 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.202 local terms energy: -159.295294 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -449.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.333214 (E_RNA) where: Base-Base interactions energy: -297.440 where: short stacking energy: -134.208 Base-Backbone interact. energy: 0.249 local terms energy: -153.142758 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -435.325197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.325197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.885153 (E_RNA) where: Base-Base interactions energy: -280.537 where: short stacking energy: -117.729 Base-Backbone interact. energy: -2.216 local terms energy: -153.132612 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -415.513002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.513002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.683564 (E_RNA) where: Base-Base interactions energy: -258.479 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.709 local terms energy: -157.494807 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -419.397590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.397590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.563733 (E_RNA) where: Base-Base interactions energy: -267.373 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.172 local terms energy: -152.018506 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -378.074827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.074827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.616285 (E_RNA) where: Base-Base interactions energy: -246.529 where: short stacking energy: -102.325 Base-Backbone interact. energy: -2.247 local terms energy: -129.840285 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -604.367729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885143 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -181.461 Base-Backbone interact. energy: 1.927 local terms energy: -198.374725 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -601.508934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821281 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.819 local terms energy: -189.925203 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -553.543572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016581 (E_RNA) where: Base-Base interactions energy: -364.571 where: short stacking energy: -136.639 Base-Backbone interact. energy: -1.333 local terms energy: -189.112332 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -530.642533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.642533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915218 (E_RNA) where: Base-Base interactions energy: -347.878 where: short stacking energy: -125.982 Base-Backbone interact. energy: 0.554 local terms energy: -183.590720 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -466.907902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.907902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.405406 (E_RNA) where: Base-Base interactions energy: -287.135 where: short stacking energy: -133.123 Base-Backbone interact. energy: -1.471 local terms energy: -178.799563 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -445.905778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.905778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.103294 (E_RNA) where: Base-Base interactions energy: -296.860 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.528 local terms energy: -148.715043 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -438.080567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.080567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.382479 (E_RNA) where: Base-Base interactions energy: -295.978 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.670 local terms energy: -141.734284 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -432.197740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.197740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.592363 (E_RNA) where: Base-Base interactions energy: -281.046 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.873 local terms energy: -150.673480 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -405.408994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.408994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.933907 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.111 local terms energy: -145.221035 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -403.385228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.385228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.406584 (E_RNA) where: Base-Base interactions energy: -262.950 where: short stacking energy: -112.692 Base-Backbone interact. energy: -1.284 local terms energy: -140.171790 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -598.760322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282967 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -162.245 Base-Backbone interact. energy: -1.148 local terms energy: -200.029000 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -590.552966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445645 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.610 local terms energy: -181.786395 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -537.335330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.335330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653925 (E_RNA) where: Base-Base interactions energy: -355.116 where: short stacking energy: -150.929 Base-Backbone interact. energy: -1.101 local terms energy: -181.436633 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -490.383968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.383968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.349985 (E_RNA) where: Base-Base interactions energy: -311.116 where: short stacking energy: -146.770 Base-Backbone interact. energy: -1.194 local terms energy: -179.039657 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -499.223558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.223558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.460330 (E_RNA) where: Base-Base interactions energy: -331.029 where: short stacking energy: -131.806 Base-Backbone interact. energy: 1.101 local terms energy: -169.532742 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -457.211627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.211627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.717755 (E_RNA) where: Base-Base interactions energy: -279.507 where: short stacking energy: -125.658 Base-Backbone interact. energy: 0.008 local terms energy: -178.219066 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -444.879441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.879441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.642052 (E_RNA) where: Base-Base interactions energy: -293.884 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.326 local terms energy: -151.432931 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -428.969719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.969719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.291314 (E_RNA) where: Base-Base interactions energy: -254.342 where: short stacking energy: -108.244 Base-Backbone interact. energy: 2.770 local terms energy: -177.719387 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -421.455144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.455144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.570716 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -107.774 Base-Backbone interact. energy: -0.608 local terms energy: -153.689986 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -403.971566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.971566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.463386 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -100.010 Base-Backbone interact. energy: 1.248 local terms energy: -143.966279 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -624.679397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.679397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.382150 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -167.897 Base-Backbone interact. energy: -1.679 local terms energy: -201.460521 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -592.589287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827272 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -161.888 Base-Backbone interact. energy: -1.957 local terms energy: -204.997940 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -509.773614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.773614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.026196 (E_RNA) where: Base-Base interactions energy: -325.502 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.205 local terms energy: -184.319031 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -525.251824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.251824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.359628 (E_RNA) where: Base-Base interactions energy: -342.215 where: short stacking energy: -130.239 Base-Backbone interact. energy: -1.081 local terms energy: -182.063285 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -497.827108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.827108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835698 (E_RNA) where: Base-Base interactions energy: -344.121 where: short stacking energy: -122.120 Base-Backbone interact. energy: -1.309 local terms energy: -152.406041 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -415.274076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.274076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.591260 (E_RNA) where: Base-Base interactions energy: -272.032 where: short stacking energy: -118.378 Base-Backbone interact. energy: -2.118 local terms energy: -141.441357 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -432.983963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.983963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.150199 (E_RNA) where: Base-Base interactions energy: -276.492 where: short stacking energy: -118.060 Base-Backbone interact. energy: 2.022 local terms energy: -158.680438 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -427.499943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.499943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.691359 (E_RNA) where: Base-Base interactions energy: -269.728 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.546 local terms energy: -157.417752 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -415.817573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.817573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.551361 (E_RNA) where: Base-Base interactions energy: -274.193 where: short stacking energy: -118.339 Base-Backbone interact. energy: -1.340 local terms energy: -141.018390 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -394.749777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.749777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.418231 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.956 local terms energy: -137.122787 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -612.013988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.263816 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.680 local terms energy: -193.879835 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.258919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.603214 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.241 local terms energy: -192.718225 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -534.599976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.599976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160493 (E_RNA) where: Base-Base interactions energy: -345.000 where: short stacking energy: -159.947 Base-Backbone interact. energy: 1.077 local terms energy: -191.236928 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -530.139011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.139011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995428 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.145 local terms energy: -172.039300 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -532.514394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.252059 (E_RNA) where: Base-Base interactions energy: -358.365 where: short stacking energy: -149.819 Base-Backbone interact. energy: -1.914 local terms energy: -172.972477 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -445.808569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.808569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.947018 (E_RNA) where: Base-Base interactions energy: -286.184 where: short stacking energy: -113.170 Base-Backbone interact. energy: -0.681 local terms energy: -159.082357 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -453.116594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.116594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523327 (E_RNA) where: Base-Base interactions energy: -294.734 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.310 local terms energy: -158.478864 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -447.236355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.236355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.676398 (E_RNA) where: Base-Base interactions energy: -289.332 where: short stacking energy: -119.528 Base-Backbone interact. energy: -1.038 local terms energy: -157.306535 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -410.597672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.597672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.680174 (E_RNA) where: Base-Base interactions energy: -276.096 where: short stacking energy: -109.641 Base-Backbone interact. energy: 1.152 local terms energy: -135.735704 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -395.707268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.707268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.531562 (E_RNA) where: Base-Base interactions energy: -259.560 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.764 local terms energy: -136.207392 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -614.852641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.852641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.218177 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.830 local terms energy: -205.895487 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -561.860843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.280538 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -157.421 Base-Backbone interact. energy: 0.472 local terms energy: -180.489195 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -528.336491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.336491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.608175 (E_RNA) where: Base-Base interactions energy: -351.725 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.748 local terms energy: -176.134784 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -524.342861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.342861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.033855 (E_RNA) where: Base-Base interactions energy: -347.949 where: short stacking energy: -163.680 Base-Backbone interact. energy: 0.068 local terms energy: -177.152475 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -510.815357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.815357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.130678 (E_RNA) where: Base-Base interactions energy: -345.344 where: short stacking energy: -126.395 Base-Backbone interact. energy: -0.872 local terms energy: -164.914057 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -481.064507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.064507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.448704 (E_RNA) where: Base-Base interactions energy: -313.755 where: short stacking energy: -122.735 Base-Backbone interact. energy: -1.345 local terms energy: -166.347975 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -456.569887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.569887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894453 (E_RNA) where: Base-Base interactions energy: -289.974 where: short stacking energy: -121.425 Base-Backbone interact. energy: -1.186 local terms energy: -166.734611 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -429.194339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.194339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.685380 (E_RNA) where: Base-Base interactions energy: -283.362 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.253 local terms energy: -146.070033 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -411.924914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.924914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.172746 (E_RNA) where: Base-Base interactions energy: -273.061 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.233 local terms energy: -138.878534 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -388.892925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.392422 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -101.934 Base-Backbone interact. energy: 0.581 local terms energy: -153.619114 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -635.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.098622 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -174.862 Base-Backbone interact. energy: -1.382 local terms energy: -200.746090 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -553.895545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.965863 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -163.842 Base-Backbone interact. energy: -2.660 local terms energy: -184.492849 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -533.928165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.928165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300549 (E_RNA) where: Base-Base interactions energy: -345.086 where: short stacking energy: -156.196 Base-Backbone interact. energy: 0.067 local terms energy: -189.281499 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -540.118360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.118360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.447689 (E_RNA) where: Base-Base interactions energy: -359.771 where: short stacking energy: -145.960 Base-Backbone interact. energy: -1.162 local terms energy: -179.514452 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -479.272882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.272882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.767335 (E_RNA) where: Base-Base interactions energy: -312.515 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.642 local terms energy: -166.610317 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -482.582176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.582176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.028674 (E_RNA) where: Base-Base interactions energy: -310.847 where: short stacking energy: -124.919 Base-Backbone interact. energy: -0.606 local terms energy: -171.574977 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -463.850148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.850148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.116364 (E_RNA) where: Base-Base interactions energy: -309.442 where: short stacking energy: -142.132 Base-Backbone interact. energy: 0.449 local terms energy: -156.122696 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -425.415794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.415794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.532351 (E_RNA) where: Base-Base interactions energy: -272.681 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.371 local terms energy: -152.479616 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -432.880872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.880872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.345625 (E_RNA) where: Base-Base interactions energy: -274.473 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.578 local terms energy: -159.294543 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -412.668802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.668802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.448867 (E_RNA) where: Base-Base interactions energy: -274.322 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.187 local terms energy: -138.939924 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -629.371712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.371712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.478289 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.719 local terms energy: -203.607753 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -551.878174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.878174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.084668 (E_RNA) where: Base-Base interactions energy: -361.149 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.267 local terms energy: -190.668825 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -561.913599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394091 (E_RNA) where: Base-Base interactions energy: -367.837 where: short stacking energy: -155.397 Base-Backbone interact. energy: 0.717 local terms energy: -195.274374 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -524.239858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.239858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.569474 (E_RNA) where: Base-Base interactions energy: -334.051 where: short stacking energy: -134.056 Base-Backbone interact. energy: 2.121 local terms energy: -192.639708 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -517.673191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.171350 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -142.302 Base-Backbone interact. energy: -0.970 local terms energy: -173.514416 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -489.727667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.727667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.038253 (E_RNA) where: Base-Base interactions energy: -321.014 where: short stacking energy: -132.406 Base-Backbone interact. energy: -1.116 local terms energy: -167.908190 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -460.921070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.921070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.904876 (E_RNA) where: Base-Base interactions energy: -292.451 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.397 local terms energy: -169.056750 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -429.635809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.635809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.466510 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.763 local terms energy: -158.146268 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -401.063969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.063969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.348559 (E_RNA) where: Base-Base interactions energy: -254.889 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.622 local terms energy: -145.837311 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -385.181384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.181384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.060167 (E_RNA) where: Base-Base interactions energy: -249.540 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.582 local terms energy: -136.937818 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -604.094763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509848 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.785 local terms energy: -194.597330 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -580.760780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078235 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.182 local terms energy: -189.962401 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -552.195018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.675356 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -155.328 Base-Backbone interact. energy: 0.691 local terms energy: -192.287049 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -539.029537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320674 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.390 local terms energy: -174.376429 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -508.069683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507680 (E_RNA) where: Base-Base interactions energy: -326.303 where: short stacking energy: -134.163 Base-Backbone interact. energy: 0.877 local terms energy: -183.081971 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -452.323698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.323698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.862402 (E_RNA) where: Base-Base interactions energy: -286.407 where: short stacking energy: -112.371 Base-Backbone interact. energy: -0.763 local terms energy: -165.692315 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -469.943084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.943084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.042658 (E_RNA) where: Base-Base interactions energy: -300.148 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.919 local terms energy: -168.975430 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -434.316511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.316511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.716813 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.209 local terms energy: -164.710009 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -396.793329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.793329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.592574 (E_RNA) where: Base-Base interactions energy: -259.752 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.518 local terms energy: -137.322582 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -381.274997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.274997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.872850 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.273 local terms energy: -127.078642 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -596.458985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473603 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -158.080 Base-Backbone interact. energy: -1.524 local terms energy: -200.155078 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -616.236571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.236571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.853139 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -163.809 Base-Backbone interact. energy: -2.626 local terms energy: -206.378368 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -534.435439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.911409 (E_RNA) where: Base-Base interactions energy: -364.987 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.276 local terms energy: -170.648493 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -530.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.841200 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -144.432 Base-Backbone interact. energy: 0.579 local terms energy: -191.647324 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -504.305127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.305127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.553830 (E_RNA) where: Base-Base interactions energy: -321.978 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.813 local terms energy: -181.763307 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -457.062270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.062270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.539595 (E_RNA) where: Base-Base interactions energy: -291.979 where: short stacking energy: -128.114 Base-Backbone interact. energy: -1.301 local terms energy: -164.259355 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -465.414480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.414480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.804087 (E_RNA) where: Base-Base interactions energy: -309.094 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.002 local terms energy: -156.707922 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -410.283623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.283623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.107755 (E_RNA) where: Base-Base interactions energy: -260.896 where: short stacking energy: -97.760 Base-Backbone interact. energy: 3.145 local terms energy: -153.356198 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -410.404823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.404823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.528316 (E_RNA) where: Base-Base interactions energy: -250.547 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.152 local terms energy: -160.829111 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -366.285242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.285242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.917708 (E_RNA) where: Base-Base interactions energy: -235.362 where: short stacking energy: -91.622 Base-Backbone interact. energy: 2.310 local terms energy: -133.865837 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -575.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166000 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -163.112 Base-Backbone interact. energy: -1.111 local terms energy: -195.863107 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -606.325223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.325223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792935 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -173.698 Base-Backbone interact. energy: -2.200 local terms energy: -194.488303 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -539.461567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.461567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717692 (E_RNA) where: Base-Base interactions energy: -348.832 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.163 local terms energy: -190.722265 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -546.098626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.098626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517631 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.243 local terms energy: -170.702836 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -496.696192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.696192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.067435 (E_RNA) where: Base-Base interactions energy: -335.170 where: short stacking energy: -138.730 Base-Backbone interact. energy: 1.056 local terms energy: -162.952998 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -465.870301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.870301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.180846 (E_RNA) where: Base-Base interactions energy: -303.117 where: short stacking energy: -127.754 Base-Backbone interact. energy: -0.272 local terms energy: -162.791877 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -425.272239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.272239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.244546 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -113.006 Base-Backbone interact. energy: 0.103 local terms energy: -174.594069 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -460.739832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.739832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.419247 (E_RNA) where: Base-Base interactions energy: -307.483 where: short stacking energy: -118.781 Base-Backbone interact. energy: 0.364 local terms energy: -154.299625 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -416.080178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.080178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.529815 (E_RNA) where: Base-Base interactions energy: -252.215 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.609 local terms energy: -163.705764 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -409.992494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.992494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.168925 (E_RNA) where: Base-Base interactions energy: -274.958 where: short stacking energy: -114.846 Base-Backbone interact. energy: -1.016 local terms energy: -134.194657 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -633.533031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.533031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.193998 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -166.032 Base-Backbone interact. energy: -1.804 local terms energy: -203.559219 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -582.844567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.021248 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.961 local terms energy: -198.369179 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -577.198631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497300 (E_RNA) where: Base-Base interactions energy: -389.641 where: short stacking energy: -168.830 Base-Backbone interact. energy: 0.469 local terms energy: -188.325273 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -533.622618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.622618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.292931 (E_RNA) where: Base-Base interactions energy: -347.931 where: short stacking energy: -149.828 Base-Backbone interact. energy: 2.064 local terms energy: -188.425140 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -506.410735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.623428 (E_RNA) where: Base-Base interactions energy: -334.226 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.755 local terms energy: -171.642683 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -472.721649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.721649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.090656 (E_RNA) where: Base-Base interactions energy: -317.068 where: short stacking energy: -131.489 Base-Backbone interact. energy: -0.800 local terms energy: -155.222198 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -456.390033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.934774 (E_RNA) where: Base-Base interactions energy: -294.443 where: short stacking energy: -112.208 Base-Backbone interact. energy: -0.702 local terms energy: -161.789547 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -447.116083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.116083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750085 (E_RNA) where: Base-Base interactions energy: -305.765 where: short stacking energy: -112.969 Base-Backbone interact. energy: 3.717 local terms energy: -145.701456 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -429.227202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.227202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.830509 (E_RNA) where: Base-Base interactions energy: -274.381 where: short stacking energy: -122.942 Base-Backbone interact. energy: 1.820 local terms energy: -157.269452 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -390.459426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.459426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.438072 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.551 local terms energy: -136.949907 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -635.817276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.817276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.297924 (E_RNA) where: Base-Base interactions energy: -439.312 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.896 local terms energy: -196.089946 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -566.939235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.939235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186151 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.144 local terms energy: -189.100168 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -573.525725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807156 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -176.124 Base-Backbone interact. energy: 0.032 local terms energy: -180.193282 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -526.472134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.087149 (E_RNA) where: Base-Base interactions energy: -349.451 where: short stacking energy: -143.535 Base-Backbone interact. energy: 0.824 local terms energy: -178.460666 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -505.760052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.760052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.230722 (E_RNA) where: Base-Base interactions energy: -333.918 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.656 local terms energy: -171.656504 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -460.003922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078015 (E_RNA) where: Base-Base interactions energy: -290.839 where: short stacking energy: -125.007 Base-Backbone interact. energy: 0.204 local terms energy: -169.442478 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -439.695838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.695838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.038830 (E_RNA) where: Base-Base interactions energy: -276.121 where: short stacking energy: -113.498 Base-Backbone interact. energy: 1.947 local terms energy: -165.865642 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -450.508898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.508898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.818009 (E_RNA) where: Base-Base interactions energy: -307.961 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.433 local terms energy: -142.423454 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -449.136562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.136562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.478861 (E_RNA) where: Base-Base interactions energy: -287.900 where: short stacking energy: -126.684 Base-Backbone interact. energy: 0.471 local terms energy: -162.050591 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -386.757060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.757060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.314196 (E_RNA) where: Base-Base interactions energy: -251.601 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.222 local terms energy: -135.491118 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -641.044085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.044085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.535313 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.705 local terms energy: -205.820024 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -583.252630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624158 (E_RNA) where: Base-Base interactions energy: -395.893 where: short stacking energy: -148.431 Base-Backbone interact. energy: 1.377 local terms energy: -189.107990 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -570.368222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537054 (E_RNA) where: Base-Base interactions energy: -377.045 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.357 local terms energy: -193.134391 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -557.746012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.746012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046170 (E_RNA) where: Base-Base interactions energy: -368.114 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.729 local terms energy: -189.202419 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -482.590348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.590348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.687930 (E_RNA) where: Base-Base interactions energy: -314.206 where: short stacking energy: -119.101 Base-Backbone interact. energy: 0.610 local terms energy: -170.091910 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -478.606238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.606238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.928110 (E_RNA) where: Base-Base interactions energy: -311.429 where: short stacking energy: -134.126 Base-Backbone interact. energy: -2.643 local terms energy: -164.855701 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -445.753501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.753501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.842921 (E_RNA) where: Base-Base interactions energy: -294.360 where: short stacking energy: -123.903 Base-Backbone interact. energy: -0.849 local terms energy: -150.634009 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -410.421211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.421211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.590887 (E_RNA) where: Base-Base interactions energy: -275.342 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.679 local terms energy: -134.570171 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -412.548965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.548965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.603493 (E_RNA) where: Base-Base interactions energy: -271.782 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.870 local terms energy: -140.951674 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -422.142998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.142998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.704327 (E_RNA) where: Base-Base interactions energy: -277.342 where: short stacking energy: -102.601 Base-Backbone interact. energy: 0.963 local terms energy: -146.325015 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -633.806438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.806438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.047220 (E_RNA) where: Base-Base interactions energy: -441.380 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.741 local terms energy: -191.925731 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -570.964913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.645807 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -154.014 Base-Backbone interact. energy: -1.498 local terms energy: -190.245948 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -554.818893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905625 (E_RNA) where: Base-Base interactions energy: -352.530 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.359 local terms energy: -202.016460 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -570.851136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081092 (E_RNA) where: Base-Base interactions energy: -375.026 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.630 local terms energy: -195.425038 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -447.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.884394 (E_RNA) where: Base-Base interactions energy: -284.130 where: short stacking energy: -112.778 Base-Backbone interact. energy: 0.511 local terms energy: -164.265983 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -489.786966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.786966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.154547 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -118.664 Base-Backbone interact. energy: 0.579 local terms energy: -180.069271 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -451.688330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.688330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.468893 (E_RNA) where: Base-Base interactions energy: -294.940 where: short stacking energy: -135.237 Base-Backbone interact. energy: -1.166 local terms energy: -156.362653 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -425.673941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.673941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.711491 (E_RNA) where: Base-Base interactions energy: -262.334 where: short stacking energy: -100.875 Base-Backbone interact. energy: -1.219 local terms energy: -162.158805 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -440.314674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.314674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.529595 (E_RNA) where: Base-Base interactions energy: -281.689 where: short stacking energy: -118.004 Base-Backbone interact. energy: -1.145 local terms energy: -157.695106 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -380.295733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.295733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.292183 (E_RNA) where: Base-Base interactions energy: -254.967 where: short stacking energy: -96.542 Base-Backbone interact. energy: -0.477 local terms energy: -125.848726 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -625.679779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.679779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.534406 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.868 local terms energy: -188.046454 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -583.853330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812624 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -152.817 Base-Backbone interact. energy: -1.489 local terms energy: -196.491005 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -557.982885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.982885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892082 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.386 local terms energy: -179.588172 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -548.041569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626722 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -164.092 Base-Backbone interact. energy: 0.409 local terms energy: -195.691439 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -524.123555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.123555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.427281 (E_RNA) where: Base-Base interactions energy: -354.734 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.533 local terms energy: -169.160355 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -438.371815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.371815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.690194 (E_RNA) where: Base-Base interactions energy: -284.350 where: short stacking energy: -126.746 Base-Backbone interact. energy: -0.922 local terms energy: -153.418936 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -456.523686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.523686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.166177 (E_RNA) where: Base-Base interactions energy: -291.988 where: short stacking energy: -134.057 Base-Backbone interact. energy: -1.120 local terms energy: -164.057424 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -426.447767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.447767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.033905 (E_RNA) where: Base-Base interactions energy: -268.082 where: short stacking energy: -111.313 Base-Backbone interact. energy: 0.298 local terms energy: -159.249753 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -418.616982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.616982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.182892 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.215 local terms energy: -150.200451 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -385.717326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.717326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.979573 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -102.035 Base-Backbone interact. energy: -0.591 local terms energy: -130.370228 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -630.795005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.795005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.363057 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.708 local terms energy: -191.134942 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -579.825835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.825835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937733 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -162.830 Base-Backbone interact. energy: -1.270 local terms energy: -188.671168 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -554.404798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.924739 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -173.814 Base-Backbone interact. energy: 1.137 local terms energy: -190.694808 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -532.492718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.492718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.360988 (E_RNA) where: Base-Base interactions energy: -361.210 where: short stacking energy: -142.865 Base-Backbone interact. energy: -2.640 local terms energy: -169.510867 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -512.942526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.942526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232418 (E_RNA) where: Base-Base interactions energy: -335.620 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.196 local terms energy: -177.416707 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -457.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626931 (E_RNA) where: Base-Base interactions energy: -304.745 where: short stacking energy: -130.080 Base-Backbone interact. energy: -0.824 local terms energy: -153.058174 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -424.320565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.320565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.005816 (E_RNA) where: Base-Base interactions energy: -267.020 where: short stacking energy: -113.387 Base-Backbone interact. energy: -0.385 local terms energy: -157.601136 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -444.759850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.759850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.374075 (E_RNA) where: Base-Base interactions energy: -289.486 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.436 local terms energy: -155.452708 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -414.292421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.292421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.637539 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -110.528 Base-Backbone interact. energy: -1.563 local terms energy: -149.582135 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -398.399531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.399531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.224543 (E_RNA) where: Base-Base interactions energy: -258.071 where: short stacking energy: -118.509 Base-Backbone interact. energy: -2.404 local terms energy: -138.750027 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -612.572235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.572235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.170044 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -154.498 Base-Backbone interact. energy: -1.142 local terms energy: -192.802154 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -581.795515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098062 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -172.277 Base-Backbone interact. energy: -2.403 local terms energy: -180.586199 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -551.504078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071528 (E_RNA) where: Base-Base interactions energy: -355.406 where: short stacking energy: -164.964 Base-Backbone interact. energy: 0.660 local terms energy: -197.325485 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -550.316706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788365 (E_RNA) where: Base-Base interactions energy: -360.645 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.419 local terms energy: -189.724203 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -532.158763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.158763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.754055 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.708 local terms energy: -173.395248 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -453.071530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.071530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.674643 (E_RNA) where: Base-Base interactions energy: -308.643 where: short stacking energy: -125.495 Base-Backbone interact. energy: -2.126 local terms energy: -142.905909 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -437.223237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.223237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460077 (E_RNA) where: Base-Base interactions energy: -273.989 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.283 local terms energy: -163.187866 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -421.108204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.108204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.382296 (E_RNA) where: Base-Base interactions energy: -270.948 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.569 local terms energy: -149.864565 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -407.786844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.786844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.080668 (E_RNA) where: Base-Base interactions energy: -271.560 where: short stacking energy: -111.227 Base-Backbone interact. energy: 2.464 local terms energy: -138.984191 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -386.079396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.079396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.221184 (E_RNA) where: Base-Base interactions energy: -252.115 where: short stacking energy: -86.722 Base-Backbone interact. energy: 0.196 local terms energy: -135.301678 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -633.274916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.274916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.450496 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -169.813 Base-Backbone interact. energy: 0.365 local terms energy: -203.543387 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -581.754868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671279 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -161.221 Base-Backbone interact. energy: -2.395 local terms energy: -172.107871 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -584.833261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886442 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -168.564 Base-Backbone interact. energy: -1.305 local terms energy: -189.640155 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -536.657629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.657629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.086254 (E_RNA) where: Base-Base interactions energy: -361.081 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.354 local terms energy: -175.651167 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -500.611643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.611643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.629745 (E_RNA) where: Base-Base interactions energy: -335.179 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.627 local terms energy: -165.823672 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -455.382504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.382504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.277785 (E_RNA) where: Base-Base interactions energy: -293.054 where: short stacking energy: -136.568 Base-Backbone interact. energy: 0.305 local terms energy: -163.528630 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -441.605228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.605228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.789318 (E_RNA) where: Base-Base interactions energy: -287.688 where: short stacking energy: -128.836 Base-Backbone interact. energy: -0.569 local terms energy: -153.532337 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -432.642194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.642194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.058113 (E_RNA) where: Base-Base interactions energy: -291.392 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.343 local terms energy: -141.322372 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -419.528163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.528163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.748676 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.660 local terms energy: -160.568544 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -385.047992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.047992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.862471 (E_RNA) where: Base-Base interactions energy: -241.685 where: short stacking energy: -94.138 Base-Backbone interact. energy: 0.085 local terms energy: -144.262471 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -634.835689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.835689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.578187 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.938 local terms energy: -202.278937 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -584.846006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367759 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -158.894 Base-Backbone interact. energy: -2.008 local terms energy: -191.735547 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -562.620871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667128 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -149.529 Base-Backbone interact. energy: 0.285 local terms energy: -187.175436 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -546.271168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.271168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544098 (E_RNA) where: Base-Base interactions energy: -357.682 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.116 local terms energy: -188.746365 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -469.568466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.568466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.946450 (E_RNA) where: Base-Base interactions energy: -294.742 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.104 local terms energy: -175.100237 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -458.112120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.112120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.052919 (E_RNA) where: Base-Base interactions energy: -301.336 where: short stacking energy: -125.854 Base-Backbone interact. energy: -0.738 local terms energy: -156.978683 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -450.096501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.618888 (E_RNA) where: Base-Base interactions energy: -293.616 where: short stacking energy: -111.650 Base-Backbone interact. energy: -0.504 local terms energy: -156.498815 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -438.100630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.100630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.585963 (E_RNA) where: Base-Base interactions energy: -281.622 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.181 local terms energy: -156.783773 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -415.465743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.465743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.465421 (E_RNA) where: Base-Base interactions energy: -270.115 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.473 local terms energy: -145.877209 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -377.401535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.401535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.778117 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -101.732 Base-Backbone interact. energy: 0.653 local terms energy: -135.101891 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -634.196569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.196569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.844148 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.471 local terms energy: -193.597627 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -586.018205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662090 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -161.119 Base-Backbone interact. energy: 0.863 local terms energy: -179.510086 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -563.004220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.004220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.364513 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.997 local terms energy: -179.395646 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -488.145237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.452221 (E_RNA) where: Base-Base interactions energy: -308.543 where: short stacking energy: -134.256 Base-Backbone interact. energy: 0.732 local terms energy: -180.641061 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -515.292946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.292946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011544 (E_RNA) where: Base-Base interactions energy: -328.216 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.303 local terms energy: -187.491994 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -465.570403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.073525 (E_RNA) where: Base-Base interactions energy: -295.865 where: short stacking energy: -112.821 Base-Backbone interact. energy: -1.007 local terms energy: -169.202023 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -474.660652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.660652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.551376 (E_RNA) where: Base-Base interactions energy: -301.018 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.805 local terms energy: -173.728119 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -422.961079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.961079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.662573 (E_RNA) where: Base-Base interactions energy: -283.535 where: short stacking energy: -125.219 Base-Backbone interact. energy: -0.850 local terms energy: -139.277696 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -407.597189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.597189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.268430 (E_RNA) where: Base-Base interactions energy: -282.223 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.086 local terms energy: -125.958812 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -407.421430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.421430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.886687 (E_RNA) where: Base-Base interactions energy: -266.380 where: short stacking energy: -108.056 Base-Backbone interact. energy: 0.001 local terms energy: -141.508370 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -641.832201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.832201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.296265 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -169.669 Base-Backbone interact. energy: -1.580 local terms energy: -197.180964 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -578.928032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.928032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465336 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.993 local terms energy: -170.602691 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -564.947269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683108 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -154.091 Base-Backbone interact. energy: -1.490 local terms energy: -179.437054 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -490.660499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.660499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.200400 (E_RNA) where: Base-Base interactions energy: -325.045 where: short stacking energy: -149.200 Base-Backbone interact. energy: 0.983 local terms energy: -167.138515 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -487.003505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.003505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.681615 (E_RNA) where: Base-Base interactions energy: -320.976 where: short stacking energy: -142.182 Base-Backbone interact. energy: 3.432 local terms energy: -170.137043 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -537.357947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.925842 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.104 local terms energy: -174.926473 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -456.985797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.985797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.162960 (E_RNA) where: Base-Base interactions energy: -306.750 where: short stacking energy: -124.879 Base-Backbone interact. energy: 1.247 local terms energy: -151.659765 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -436.305811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.305811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.688053 (E_RNA) where: Base-Base interactions energy: -269.257 where: short stacking energy: -112.184 Base-Backbone interact. energy: -1.048 local terms energy: -166.382612 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -395.602317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.602317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.781133 (E_RNA) where: Base-Base interactions energy: -254.024 where: short stacking energy: -102.182 Base-Backbone interact. energy: -0.797 local terms energy: -140.960725 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -395.517235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.517235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.206095 (E_RNA) where: Base-Base interactions energy: -255.159 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.166 local terms energy: -140.881031 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -631.756939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.756939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.599648 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -170.951 Base-Backbone interact. energy: -1.132 local terms energy: -206.714689 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -590.938610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.938610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144097 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.928 local terms energy: -190.614523 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -572.738404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.738404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112423 (E_RNA) where: Base-Base interactions energy: -385.129 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.798 local terms energy: -187.185505 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -495.540788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.540788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.961762 (E_RNA) where: Base-Base interactions energy: -315.364 where: short stacking energy: -140.761 Base-Backbone interact. energy: 0.461 local terms energy: -181.058841 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -493.245079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.245079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601233 (E_RNA) where: Base-Base interactions energy: -324.141 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.986 local terms energy: -168.474422 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -515.576340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.576340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.431892 (E_RNA) where: Base-Base interactions energy: -338.614 where: short stacking energy: -142.696 Base-Backbone interact. energy: -1.390 local terms energy: -176.428094 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -435.382131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.382131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.085736 (E_RNA) where: Base-Base interactions energy: -280.041 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.426 local terms energy: -155.618185 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -417.582269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.582269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.723934 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -115.756 Base-Backbone interact. energy: 0.990 local terms energy: -139.444379 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -409.887697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.887697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.796371 (E_RNA) where: Base-Base interactions energy: -283.235 where: short stacking energy: -124.720 Base-Backbone interact. energy: -0.434 local terms energy: -127.128215 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -406.148879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.148879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.785581 (E_RNA) where: Base-Base interactions energy: -269.445 where: short stacking energy: -109.460 Base-Backbone interact. energy: -0.342 local terms energy: -136.998870 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -615.780424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.780424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.441128 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -173.353 Base-Backbone interact. energy: -2.783 local terms energy: -205.049143 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -620.699018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.699018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.460500 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -165.736 Base-Backbone interact. energy: 1.077 local terms energy: -192.391204 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -560.444622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.985135 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -162.525 Base-Backbone interact. energy: -1.597 local terms energy: -183.336989 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -489.351240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.351240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.678060 (E_RNA) where: Base-Base interactions energy: -319.248 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.953 local terms energy: -169.476845 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -518.225162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.225162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.686796 (E_RNA) where: Base-Base interactions energy: -334.345 where: short stacking energy: -131.491 Base-Backbone interact. energy: -0.494 local terms energy: -183.847460 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -460.089733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.089733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.232361 (E_RNA) where: Base-Base interactions energy: -283.647 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.354 local terms energy: -176.230814 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -445.962121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.962121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.404326 (E_RNA) where: Base-Base interactions energy: -279.710 where: short stacking energy: -120.548 Base-Backbone interact. energy: -1.081 local terms energy: -165.613352 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -426.789211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.789211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.717967 (E_RNA) where: Base-Base interactions energy: -277.450 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.391 local terms energy: -149.876701 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -394.259059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.259059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.022568 (E_RNA) where: Base-Base interactions energy: -256.356 where: short stacking energy: -110.582 Base-Backbone interact. energy: 0.031 local terms energy: -138.698037 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -408.119300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.119300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.780339 (E_RNA) where: Base-Base interactions energy: -258.741 where: short stacking energy: -112.865 Base-Backbone interact. energy: -1.054 local terms energy: -148.984920 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -606.089718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439656 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -176.223 Base-Backbone interact. energy: -1.071 local terms energy: -205.600207 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -612.152693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663661 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -149.759 Base-Backbone interact. energy: 0.631 local terms energy: -193.913171 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -562.084142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.084142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.073635 (E_RNA) where: Base-Base interactions energy: -364.320 where: short stacking energy: -147.427 Base-Backbone interact. energy: 0.475 local terms energy: -199.228163 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -549.192764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858560 (E_RNA) where: Base-Base interactions energy: -371.407 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.528 local terms energy: -177.922890 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -488.516518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.516518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.153075 (E_RNA) where: Base-Base interactions energy: -321.406 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.367 local terms energy: -167.379406 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -439.935276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.935276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.213428 (E_RNA) where: Base-Base interactions energy: -280.334 where: short stacking energy: -109.930 Base-Backbone interact. energy: 0.821 local terms energy: -160.700903 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -446.745950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.745950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.107466 (E_RNA) where: Base-Base interactions energy: -275.175 where: short stacking energy: -120.650 Base-Backbone interact. energy: -2.024 local terms energy: -169.909071 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -450.174769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.174769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.355329 (E_RNA) where: Base-Base interactions energy: -283.128 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.300 local terms energy: -166.927346 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -429.424795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.424795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.047456 (E_RNA) where: Base-Base interactions energy: -282.342 where: short stacking energy: -121.801 Base-Backbone interact. energy: 2.093 local terms energy: -149.798441 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -387.720247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.720247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.241537 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -101.010 Base-Backbone interact. energy: -1.039 local terms energy: -138.554396 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -612.896700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.316055 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.701 local terms energy: -194.191055 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -576.225860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754422 (E_RNA) where: Base-Base interactions energy: -389.121 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.601 local terms energy: -187.032245 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.954059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.865022 (E_RNA) where: Base-Base interactions energy: -386.525 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.760 local terms energy: -194.580120 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -544.686239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.686239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057489 (E_RNA) where: Base-Base interactions energy: -361.309 where: short stacking energy: -154.858 Base-Backbone interact. energy: 1.103 local terms energy: -184.851279 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -468.043484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.043484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.485520 (E_RNA) where: Base-Base interactions energy: -302.706 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.289 local terms energy: -165.490900 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -469.274400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.649677 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -119.072 Base-Backbone interact. energy: 0.470 local terms energy: -175.530252 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -450.618086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.618086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.226486 (E_RNA) where: Base-Base interactions energy: -289.673 where: short stacking energy: -118.312 Base-Backbone interact. energy: 1.303 local terms energy: -162.856150 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -459.024002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.024002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.734925 (E_RNA) where: Base-Base interactions energy: -309.881 where: short stacking energy: -125.840 Base-Backbone interact. energy: 6.339 local terms energy: -156.192872 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -404.771406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.771406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.842190 (E_RNA) where: Base-Base interactions energy: -258.071 where: short stacking energy: -110.079 Base-Backbone interact. energy: -2.250 local terms energy: -145.521038 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -389.677338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.677338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.925371 (E_RNA) where: Base-Base interactions energy: -243.768 where: short stacking energy: -105.718 Base-Backbone interact. energy: -0.712 local terms energy: -145.444983 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -631.042518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.042518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.781854 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.726 local terms energy: -197.654498 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -563.504578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.686458 (E_RNA) where: Base-Base interactions energy: -381.572 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.954 local terms energy: -182.159852 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -587.607072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.607072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757093 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.823 local terms energy: -196.118706 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -544.557828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.557828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.977076 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -154.144 Base-Backbone interact. energy: -1.247 local terms energy: -192.467173 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -463.599107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.599107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.792232 (E_RNA) where: Base-Base interactions energy: -289.553 where: short stacking energy: -125.857 Base-Backbone interact. energy: 1.894 local terms energy: -176.133337 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -452.952076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.952076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.015867 (E_RNA) where: Base-Base interactions energy: -301.773 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.735 local terms energy: -150.508393 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -442.005332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.005332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.164276 (E_RNA) where: Base-Base interactions energy: -283.609 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.580 local terms energy: -157.975255 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -431.316132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.316132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.467535 (E_RNA) where: Base-Base interactions energy: -276.240 where: short stacking energy: -102.191 Base-Backbone interact. energy: 0.407 local terms energy: -155.634399 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -392.226186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.226186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.582960 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -108.515 Base-Backbone interact. energy: 5.346 local terms energy: -140.914086 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -364.252752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.252752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.007579 (E_RNA) where: Base-Base interactions energy: -238.379 where: short stacking energy: -99.225 Base-Backbone interact. energy: 0.131 local terms energy: -126.759687 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -633.268576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.268576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.277217 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.489 local terms energy: -220.812600 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -578.118906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.118906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214381 (E_RNA) where: Base-Base interactions energy: -390.902 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.716 local terms energy: -186.595612 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -576.723422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.723422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296300 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -145.553 Base-Backbone interact. energy: -1.695 local terms energy: -193.572732 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -537.242343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.242343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.752714 (E_RNA) where: Base-Base interactions energy: -341.595 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.959 local terms energy: -195.199384 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -490.839308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.839308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862330 (E_RNA) where: Base-Base interactions energy: -319.386 where: short stacking energy: -143.132 Base-Backbone interact. energy: -1.184 local terms energy: -171.292595 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -473.752688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.752688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.994885 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -131.068 Base-Backbone interact. energy: -0.456 local terms energy: -157.642077 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -444.931560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.931560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.233871 (E_RNA) where: Base-Base interactions energy: -278.638 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.618 local terms energy: -165.977270 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -412.504626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.504626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.715441 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.880 local terms energy: -151.853061 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -393.691235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.691235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.952302 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.568 local terms energy: -130.581726 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -347.811683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.811683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.587558 (E_RNA) where: Base-Base interactions energy: -209.831 where: short stacking energy: -72.887 Base-Backbone interact. energy: -0.911 local terms energy: -137.845565 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -618.179257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.179257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.281039 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.608 local terms energy: -202.897913 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -585.134458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882649 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -150.793 Base-Backbone interact. energy: -1.040 local terms energy: -187.050112 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -556.299881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.299881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687932 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.720 local terms energy: -164.365269 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -551.573428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301628 (E_RNA) where: Base-Base interactions energy: -364.711 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.739 local terms energy: -186.851553 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -494.882269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.882269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.445703 (E_RNA) where: Base-Base interactions energy: -337.703 where: short stacking energy: -140.974 Base-Backbone interact. energy: 0.081 local terms energy: -157.823831 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -532.669518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.669518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686972 (E_RNA) where: Base-Base interactions energy: -346.074 where: short stacking energy: -159.160 Base-Backbone interact. energy: 1.817 local terms energy: -189.429695 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -450.144419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.144419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.441405 (E_RNA) where: Base-Base interactions energy: -285.193 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.521 local terms energy: -164.728077 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -419.333208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.333208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.098504 (E_RNA) where: Base-Base interactions energy: -265.828 where: short stacking energy: -122.764 Base-Backbone interact. energy: -1.400 local terms energy: -152.869809 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -411.380535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.380535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.953372 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.625 local terms energy: -144.276563 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -350.753172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.753172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.027577 (E_RNA) where: Base-Base interactions energy: -218.497 where: short stacking energy: -92.976 Base-Backbone interact. energy: 0.869 local terms energy: -135.399424 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -590.364914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.593955 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -177.343 Base-Backbone interact. energy: -1.705 local terms energy: -184.981984 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -592.153989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.153989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.255330 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.722 local terms energy: -186.844927 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -560.012119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.012119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395379 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -160.414 Base-Backbone interact. energy: 2.017 local terms energy: -190.421670 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -556.218982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625417 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -158.144 Base-Backbone interact. energy: -1.118 local terms energy: -178.668004 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -516.321303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.321303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075990 (E_RNA) where: Base-Base interactions energy: -340.571 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.390 local terms energy: -176.115494 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -503.978329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.978329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573267 (E_RNA) where: Base-Base interactions energy: -342.299 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.248 local terms energy: -162.026339 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -451.681059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.681059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.232373 (E_RNA) where: Base-Base interactions energy: -298.760 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.264 local terms energy: -153.207988 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -425.115647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.115647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.544933 (E_RNA) where: Base-Base interactions energy: -270.174 where: short stacking energy: -115.269 Base-Backbone interact. energy: 0.382 local terms energy: -155.752727 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -399.203585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.203585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.203182 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -107.443 Base-Backbone interact. energy: -1.876 local terms energy: -142.713044 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -401.103147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.103147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.296974 (E_RNA) where: Base-Base interactions energy: -254.585 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.546 local terms energy: -146.166589 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -616.537144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.537144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.913169 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -181.338 Base-Backbone interact. energy: -0.560 local terms energy: -192.500548 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -602.053600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.053600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483538 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -168.177 Base-Backbone interact. energy: -1.018 local terms energy: -190.922009 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -542.388151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.388151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055114 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.366 local terms energy: -179.929901 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -540.147492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.147492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.919630 (E_RNA) where: Base-Base interactions energy: -351.409 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.129 local terms energy: -189.382043 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -497.386343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.386343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622828 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -140.578 Base-Backbone interact. energy: -1.961 local terms energy: -173.211645 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -449.766063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.766063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.789803 (E_RNA) where: Base-Base interactions energy: -284.899 where: short stacking energy: -123.220 Base-Backbone interact. energy: 1.035 local terms energy: -166.926108 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -492.520938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.520938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.015034 (E_RNA) where: Base-Base interactions energy: -314.567 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.280 local terms energy: -178.168430 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -429.177390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.177390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.340906 (E_RNA) where: Base-Base interactions energy: -299.390 where: short stacking energy: -116.018 Base-Backbone interact. energy: 0.508 local terms energy: -130.459473 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -422.737045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.737045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.590589 (E_RNA) where: Base-Base interactions energy: -278.506 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.497 local terms energy: -144.587680 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -407.734404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.734404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.075017 (E_RNA) where: Base-Base interactions energy: -255.606 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.504 local terms energy: -151.965126 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -632.526033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.526033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.081640 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -181.944 Base-Backbone interact. energy: 0.314 local terms energy: -198.242318 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -593.414032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507528 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -168.564 Base-Backbone interact. energy: 0.580 local terms energy: -186.987914 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -567.416397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069876 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.309 local terms energy: -205.065002 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -536.149507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.149507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863075 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -154.290 Base-Backbone interact. energy: 0.593 local terms energy: -175.188329 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -455.568372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.568372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.026109 (E_RNA) where: Base-Base interactions energy: -280.492 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.271 local terms energy: -175.262861 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -496.266432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.266432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.986675 (E_RNA) where: Base-Base interactions energy: -316.634 where: short stacking energy: -140.702 Base-Backbone interact. energy: -1.392 local terms energy: -178.961028 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -496.127278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.458072 (E_RNA) where: Base-Base interactions energy: -339.615 where: short stacking energy: -133.268 Base-Backbone interact. energy: 0.260 local terms energy: -158.103214 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -422.180246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.180246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.555684 (E_RNA) where: Base-Base interactions energy: -277.856 where: short stacking energy: -115.738 Base-Backbone interact. energy: -1.308 local terms energy: -143.391164 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -421.278659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.278659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.804556 (E_RNA) where: Base-Base interactions energy: -271.705 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.529 local terms energy: -150.570563 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -396.901457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.901457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.508691 (E_RNA) where: Base-Base interactions energy: -261.046 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.465 local terms energy: -135.997314 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -637.369470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.369470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.561769 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.963 local terms energy: -202.645325 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -579.140570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359154 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -154.401 Base-Backbone interact. energy: -1.041 local terms energy: -178.946142 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -572.891244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960077 (E_RNA) where: Base-Base interactions energy: -392.874 where: short stacking energy: -155.316 Base-Backbone interact. energy: -3.423 local terms energy: -177.663584 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -560.503993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.503993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604047 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -172.130 Base-Backbone interact. energy: 1.388 local terms energy: -184.414272 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -464.408504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.408504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787464 (E_RNA) where: Base-Base interactions energy: -302.411 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.171 local terms energy: -162.204857 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -503.610453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.610453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.974715 (E_RNA) where: Base-Base interactions energy: -347.779 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.546 local terms energy: -155.649733 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -450.793901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.793901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.586773 (E_RNA) where: Base-Base interactions energy: -289.716 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.952 local terms energy: -160.918214 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -421.181319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.181319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.899407 (E_RNA) where: Base-Base interactions energy: -273.885 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.716 local terms energy: -148.297920 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -405.672174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.672174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.772761 (E_RNA) where: Base-Base interactions energy: -260.251 where: short stacking energy: -113.960 Base-Backbone interact. energy: 1.782 local terms energy: -149.304015 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -398.421654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.421654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.250452 (E_RNA) where: Base-Base interactions energy: -243.508 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.095 local terms energy: -155.647953 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -639.960539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.960539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.407215 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.411 local terms energy: -201.811625 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -566.360750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361661 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -162.866 Base-Backbone interact. energy: -1.640 local terms energy: -185.084297 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -567.462108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577720 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.334 local terms energy: -187.129656 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -551.504272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924462 (E_RNA) where: Base-Base interactions energy: -369.768 where: short stacking energy: -158.187 Base-Backbone interact. energy: -1.174 local terms energy: -180.982034 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -533.684052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.684052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.993957 (E_RNA) where: Base-Base interactions energy: -368.894 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.637 local terms energy: -164.463083 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -452.513347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.513347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.181256 (E_RNA) where: Base-Base interactions energy: -285.586 where: short stacking energy: -122.032 Base-Backbone interact. energy: -0.283 local terms energy: -167.311655 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -453.745933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.745933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.377925 (E_RNA) where: Base-Base interactions energy: -291.835 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.998 local terms energy: -161.544560 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -423.360457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.360457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.902357 (E_RNA) where: Base-Base interactions energy: -270.158 where: short stacking energy: -106.459 Base-Backbone interact. energy: 1.121 local terms energy: -154.865238 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -413.613686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.613686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.124729 (E_RNA) where: Base-Base interactions energy: -255.957 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.553 local terms energy: -157.614744 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -380.215027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.215027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.156435 (E_RNA) where: Base-Base interactions energy: -249.695 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.765 local terms energy: -130.696760 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -635.599971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.599971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.871028 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -177.226 Base-Backbone interact. energy: 2.166 local terms energy: -201.182215 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -593.756494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016246 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.233 local terms energy: -202.100855 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -562.171969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645624 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.805 local terms energy: -192.290707 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -540.988114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.988114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.257609 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.932 local terms energy: -187.835985 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -553.222947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.222947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.319481 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -147.009 Base-Backbone interact. energy: 0.507 local terms energy: -182.046188 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -456.068356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.068356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.430659 (E_RNA) where: Base-Base interactions energy: -293.101 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.137 local terms energy: -163.193480 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -429.721329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.721329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.322885 (E_RNA) where: Base-Base interactions energy: -268.898 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.223 local terms energy: -161.201414 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -423.008706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.008706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.715032 (E_RNA) where: Base-Base interactions energy: -281.749 where: short stacking energy: -110.083 Base-Backbone interact. energy: 0.669 local terms energy: -142.635616 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -409.065481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.065481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.610624 (E_RNA) where: Base-Base interactions energy: -268.765 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.685 local terms energy: -140.159739 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -388.328591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.328591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.796844 (E_RNA) where: Base-Base interactions energy: -248.593 where: short stacking energy: -110.518 Base-Backbone interact. energy: -1.350 local terms energy: -138.853838 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -638.489839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.489839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.998111 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -176.705 Base-Backbone interact. energy: -1.258 local terms energy: -211.814359 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -585.814614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137716 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -151.720 Base-Backbone interact. energy: 0.458 local terms energy: -192.798971 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -553.466797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746562 (E_RNA) where: Base-Base interactions energy: -364.439 where: short stacking energy: -139.782 Base-Backbone interact. energy: -0.980 local terms energy: -188.327648 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -533.325678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.325678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.820405 (E_RNA) where: Base-Base interactions energy: -347.211 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.753 local terms energy: -185.855896 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -549.626031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902019 (E_RNA) where: Base-Base interactions energy: -361.716 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.417 local terms energy: -187.768376 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -446.323432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.323432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.811905 (E_RNA) where: Base-Base interactions energy: -288.900 where: short stacking energy: -120.938 Base-Backbone interact. energy: 0.419 local terms energy: -158.331087 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -437.685792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.685792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.757460 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -101.596 Base-Backbone interact. energy: -0.720 local terms energy: -169.673236 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -424.922100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.922100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.307227 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.317 local terms energy: -151.225153 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -386.675846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.987407 (E_RNA) where: Base-Base interactions energy: -250.032 where: short stacking energy: -94.964 Base-Backbone interact. energy: -0.775 local terms energy: -136.180720 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -399.122310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.122310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.881435 (E_RNA) where: Base-Base interactions energy: -262.559 where: short stacking energy: -98.680 Base-Backbone interact. energy: 0.878 local terms energy: -138.199873 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -640.690500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.690500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.801572 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -168.393 Base-Backbone interact. energy: -1.843 local terms energy: -203.293487 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -595.941370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.970382 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -180.670 Base-Backbone interact. energy: 1.690 local terms energy: -194.376734 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -563.510852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.510852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141262 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.673 local terms energy: -185.370005 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -572.407349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771661 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.466 local terms energy: -185.238083 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -527.708131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.708131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.479627 (E_RNA) where: Base-Base interactions energy: -364.357 where: short stacking energy: -142.470 Base-Backbone interact. energy: -1.450 local terms energy: -162.672817 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -459.534807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.534807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.286717 (E_RNA) where: Base-Base interactions energy: -293.275 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.623 local terms energy: -166.388950 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -434.759514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.759514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.020089 (E_RNA) where: Base-Base interactions energy: -281.649 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.186 local terms energy: -153.185022 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -397.645616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.834109 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -111.036 Base-Backbone interact. energy: 0.618 local terms energy: -130.557113 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -417.665708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.665708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973420 (E_RNA) where: Base-Base interactions energy: -271.566 where: short stacking energy: -110.861 Base-Backbone interact. energy: 0.471 local terms energy: -146.879065 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -392.960164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.636480 (E_RNA) where: Base-Base interactions energy: -243.293 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.276 local terms energy: -151.068057 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -630.635942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.635942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.684286 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.326 local terms energy: -200.036598 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -583.230612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168010 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.766 local terms energy: -193.932609 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -578.019906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177809 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.749 local terms energy: -203.800292 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -571.409558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652460 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.789 local terms energy: -185.344073 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -543.458363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.458363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.090035 (E_RNA) where: Base-Base interactions energy: -346.442 where: short stacking energy: -148.126 Base-Backbone interact. energy: -1.154 local terms energy: -196.493939 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -469.932601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.138030 (E_RNA) where: Base-Base interactions energy: -304.520 where: short stacking energy: -116.982 Base-Backbone interact. energy: -0.302 local terms energy: -165.316097 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -433.401207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.401207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.686292 (E_RNA) where: Base-Base interactions energy: -282.794 where: short stacking energy: -127.123 Base-Backbone interact. energy: -0.701 local terms energy: -150.191653 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -436.505256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.505256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.044756 (E_RNA) where: Base-Base interactions energy: -256.806 where: short stacking energy: -115.248 Base-Backbone interact. energy: 0.111 local terms energy: -180.349751 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -424.937700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.937700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.734482 (E_RNA) where: Base-Base interactions energy: -281.353 where: short stacking energy: -123.832 Base-Backbone interact. energy: 0.768 local terms energy: -145.149267 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -375.244584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.244584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312230 (E_RNA) where: Base-Base interactions energy: -267.998 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.321 local terms energy: -106.992720 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -636.236774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.236774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.457207 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -175.968 Base-Backbone interact. energy: -0.780 local terms energy: -194.821395 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -590.145739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.145739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612893 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.794 local terms energy: -199.877029 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -565.014431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.284079 (E_RNA) where: Base-Base interactions energy: -377.764 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.380 local terms energy: -187.140521 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -589.930215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215208 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -165.817 Base-Backbone interact. energy: 1.157 local terms energy: -194.005520 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -526.837377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.837377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.915391 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.975 local terms energy: -163.688179 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -443.657694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.657694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.989273 (E_RNA) where: Base-Base interactions energy: -285.229 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.700 local terms energy: -158.060769 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -436.302998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.302998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.535884 (E_RNA) where: Base-Base interactions energy: -281.662 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.355 local terms energy: -154.519092 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -435.133122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.133122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.832856 (E_RNA) where: Base-Base interactions energy: -281.099 where: short stacking energy: -114.998 Base-Backbone interact. energy: -0.550 local terms energy: -154.184020 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -430.027486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.027486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.734873 (E_RNA) where: Base-Base interactions energy: -278.440 where: short stacking energy: -127.172 Base-Backbone interact. energy: 0.544 local terms energy: -152.839041 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -392.668674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.668674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.061648 (E_RNA) where: Base-Base interactions energy: -235.180 where: short stacking energy: -77.787 Base-Backbone interact. energy: -1.539 local terms energy: -156.342045 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -631.711009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.711009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.207380 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -179.704 Base-Backbone interact. energy: -0.839 local terms energy: -197.873210 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -589.333106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.333106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901881 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.994 local terms energy: -183.431080 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -600.166837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.595066 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.309 local terms energy: -191.531626 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -552.732269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387113 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.582 local terms energy: -195.010296 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -515.194186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.194186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.789905 (E_RNA) where: Base-Base interactions energy: -354.765 where: short stacking energy: -137.107 Base-Backbone interact. energy: 0.460 local terms energy: -161.485705 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -451.350935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.350935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.856521 (E_RNA) where: Base-Base interactions energy: -283.917 where: short stacking energy: -131.659 Base-Backbone interact. energy: 1.155 local terms energy: -169.094640 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -438.994306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.994306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.269056 (E_RNA) where: Base-Base interactions energy: -285.643 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.702 local terms energy: -152.924219 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -413.675160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.675160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.357554 (E_RNA) where: Base-Base interactions energy: -278.394 where: short stacking energy: -106.483 Base-Backbone interact. energy: -0.155 local terms energy: -135.808492 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -415.139018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.139018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.881563 (E_RNA) where: Base-Base interactions energy: -245.843 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.455 local terms energy: -169.583400 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -409.779709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.779709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.271239 (E_RNA) where: Base-Base interactions energy: -258.052 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.739 local terms energy: -151.480292 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -638.677450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.677450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.097820 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -164.704 Base-Backbone interact. energy: -1.427 local terms energy: -214.545418 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -630.007069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.007069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.199801 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -179.280 Base-Backbone interact. energy: -0.639 local terms energy: -203.390554 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -576.884932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543643 (E_RNA) where: Base-Base interactions energy: -398.094 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.394 local terms energy: -179.056142 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -539.777496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289788 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.038 local terms energy: -177.744646 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -523.627492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.627492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.045475 (E_RNA) where: Base-Base interactions energy: -361.642 where: short stacking energy: -135.139 Base-Backbone interact. energy: -1.243 local terms energy: -161.160202 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -462.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.165789 (E_RNA) where: Base-Base interactions energy: -288.888 where: short stacking energy: -127.623 Base-Backbone interact. energy: -1.060 local terms energy: -173.217405 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -440.771480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.771480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.354737 (E_RNA) where: Base-Base interactions energy: -275.812 where: short stacking energy: -125.198 Base-Backbone interact. energy: -1.210 local terms energy: -164.332735 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -428.042387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.042387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.980661 (E_RNA) where: Base-Base interactions energy: -272.978 where: short stacking energy: -128.792 Base-Backbone interact. energy: 0.997 local terms energy: -157.000180 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -410.168282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.168282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.427332 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.378 local terms energy: -144.952044 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -408.175013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.175013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.543587 (E_RNA) where: Base-Base interactions energy: -292.719 where: short stacking energy: -111.199 Base-Backbone interact. energy: -0.276 local terms energy: -116.548557 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -639.791680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.791680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.377189 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -175.000 Base-Backbone interact. energy: -1.203 local terms energy: -195.704032 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -626.078245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.078245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.059247 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -179.574 Base-Backbone interact. energy: -0.220 local terms energy: -203.041476 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -569.729840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.969806 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.536 local terms energy: -195.828516 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -568.846653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.150041 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.490 local terms energy: -181.715934 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -509.379587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.889134 (E_RNA) where: Base-Base interactions energy: -336.405 where: short stacking energy: -124.680 Base-Backbone interact. energy: -0.750 local terms energy: -172.733656 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -455.127601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.457510 (E_RNA) where: Base-Base interactions energy: -295.311 where: short stacking energy: -124.021 Base-Backbone interact. energy: -1.147 local terms energy: -158.999863 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -430.744758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.744758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.179172 (E_RNA) where: Base-Base interactions energy: -280.579 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.337 local terms energy: -150.263927 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -415.578759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.578759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.951537 (E_RNA) where: Base-Base interactions energy: -263.311 where: short stacking energy: -112.021 Base-Backbone interact. energy: -1.103 local terms energy: -151.537303 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -420.140684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.140684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.334386 (E_RNA) where: Base-Base interactions energy: -276.631 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.425 local terms energy: -143.278434 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -371.594394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.594394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.058461 (E_RNA) where: Base-Base interactions energy: -247.406 where: short stacking energy: -92.359 Base-Backbone interact. energy: 1.600 local terms energy: -126.252222 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -629.532420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.532420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.586828 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -154.417 Base-Backbone interact. energy: 0.918 local terms energy: -206.072587 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -604.681214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.041529 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.456 local terms energy: -191.163123 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -575.960024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706246 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.841 local terms energy: -196.335113 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -533.287397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.287397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.889260 (E_RNA) where: Base-Base interactions energy: -359.627 where: short stacking energy: -133.453 Base-Backbone interact. energy: 0.049 local terms energy: -174.311693 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -496.242973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.203036 (E_RNA) where: Base-Base interactions energy: -325.772 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.013 local terms energy: -171.417606 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -469.952810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.952810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.056518 (E_RNA) where: Base-Base interactions energy: -291.065 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.250 local terms energy: -178.741173 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -444.591057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.591057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.206218 (E_RNA) where: Base-Base interactions energy: -278.092 where: short stacking energy: -120.112 Base-Backbone interact. energy: 1.329 local terms energy: -168.442941 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -432.267810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.267810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.930750 (E_RNA) where: Base-Base interactions energy: -285.962 where: short stacking energy: -125.896 Base-Backbone interact. energy: 0.519 local terms energy: -147.488023 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -415.354454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.362524 (E_RNA) where: Base-Base interactions energy: -274.849 where: short stacking energy: -102.496 Base-Backbone interact. energy: 0.117 local terms energy: -140.630457 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -381.689745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.689745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.044048 (E_RNA) where: Base-Base interactions energy: -251.762 where: short stacking energy: -90.138 Base-Backbone interact. energy: 2.181 local terms energy: -132.462373 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -628.918321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.918321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.937817 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.434 local terms energy: -208.401739 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -617.633090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.633090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.325807 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.682 local terms energy: -196.534757 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -562.728030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.728030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.167298 (E_RNA) where: Base-Base interactions energy: -370.043 where: short stacking energy: -160.814 Base-Backbone interact. energy: -1.840 local terms energy: -192.284603 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -536.879935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.879935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007205 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -136.616 Base-Backbone interact. energy: 0.114 local terms energy: -184.950468 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -480.719625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.719625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.445754 (E_RNA) where: Base-Base interactions energy: -308.435 where: short stacking energy: -127.517 Base-Backbone interact. energy: -0.776 local terms energy: -172.234605 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -468.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.833692 (E_RNA) where: Base-Base interactions energy: -307.378 where: short stacking energy: -127.874 Base-Backbone interact. energy: -0.271 local terms energy: -161.185350 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -404.402109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.402109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.978940 (E_RNA) where: Base-Base interactions energy: -271.261 where: short stacking energy: -117.740 Base-Backbone interact. energy: -1.111 local terms energy: -132.607513 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -426.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.517997 (E_RNA) where: Base-Base interactions energy: -277.139 where: short stacking energy: -116.905 Base-Backbone interact. energy: -1.442 local terms energy: -148.937248 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -410.491160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.491160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.103570 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.381 local terms energy: -130.324349 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -393.796599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.796599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.138797 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -90.156 Base-Backbone interact. energy: 0.595 local terms energy: -138.791338 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -622.528767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.528767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.892922 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -165.328 Base-Backbone interact. energy: -1.478 local terms energy: -199.880394 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -613.670666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.670666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.654452 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -174.972 Base-Backbone interact. energy: -0.561 local terms energy: -194.083438 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -576.627203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.627203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239121 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.035 local terms energy: -196.711750 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -538.784184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507014 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -155.240 Base-Backbone interact. energy: 0.442 local terms energy: -174.474059 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -492.490047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.490047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792000 (E_RNA) where: Base-Base interactions energy: -326.238 where: short stacking energy: -146.409 Base-Backbone interact. energy: 3.496 local terms energy: -170.049837 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -468.132897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.120311 (E_RNA) where: Base-Base interactions energy: -296.421 where: short stacking energy: -123.704 Base-Backbone interact. energy: 1.984 local terms energy: -174.683371 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -407.585990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.585990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.795338 (E_RNA) where: Base-Base interactions energy: -255.515 where: short stacking energy: -104.246 Base-Backbone interact. energy: 0.721 local terms energy: -153.001512 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -399.791854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.791854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.211273 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -112.211 Base-Backbone interact. energy: -0.395 local terms energy: -138.331939 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -430.256182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.256182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.546861 (E_RNA) where: Base-Base interactions energy: -279.352 where: short stacking energy: -113.072 Base-Backbone interact. energy: -1.047 local terms energy: -150.148671 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -392.241850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.241850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.600676 (E_RNA) where: Base-Base interactions energy: -265.879 where: short stacking energy: -109.803 Base-Backbone interact. energy: 0.140 local terms energy: -126.861154 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -631.158553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.158553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.666461 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.391 local terms energy: -196.830875 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -603.525240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.165743 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -164.134 Base-Backbone interact. energy: -1.834 local terms energy: -177.820824 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -584.219494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988349 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -157.564 Base-Backbone interact. energy: 4.041 local terms energy: -204.853345 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -563.168670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414694 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -153.712 Base-Backbone interact. energy: -1.395 local terms energy: -173.194503 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -490.105655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.105655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.399311 (E_RNA) where: Base-Base interactions energy: -318.698 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.152 local terms energy: -171.550030 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -492.147734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.594882 (E_RNA) where: Base-Base interactions energy: -334.971 where: short stacking energy: -150.187 Base-Backbone interact. energy: 2.263 local terms energy: -159.886773 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -463.677699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.677699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.925963 (E_RNA) where: Base-Base interactions energy: -308.335 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.082 local terms energy: -155.508574 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -437.771638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.771638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623183 (E_RNA) where: Base-Base interactions energy: -273.402 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.280 local terms energy: -164.941272 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -442.287578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.287578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.276467 (E_RNA) where: Base-Base interactions energy: -285.885 where: short stacking energy: -110.776 Base-Backbone interact. energy: 0.286 local terms energy: -157.676894 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -385.138582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.138582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.433736 (E_RNA) where: Base-Base interactions energy: -248.217 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.406 local terms energy: -136.810812 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -629.881770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.881770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.991782 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -160.409 Base-Backbone interact. energy: 0.057 local terms energy: -198.074190 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -607.190385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306029 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.185 local terms energy: -186.743598 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -592.414703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.414703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733105 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -168.327 Base-Backbone interact. energy: -1.562 local terms energy: -200.450670 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -525.103738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.103738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.787906 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -141.130 Base-Backbone interact. energy: -2.130 local terms energy: -183.311607 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -529.442241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.442241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903969 (E_RNA) where: Base-Base interactions energy: -344.526 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.182 local terms energy: -185.195791 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -459.691320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.691320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.877126 (E_RNA) where: Base-Base interactions energy: -285.134 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.568 local terms energy: -174.175069 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -431.107412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.774762 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.487 local terms energy: -157.728691 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -428.530269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.530269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.251116 (E_RNA) where: Base-Base interactions energy: -275.192 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.754 local terms energy: -153.304791 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -415.344358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.107793 (E_RNA) where: Base-Base interactions energy: -273.477 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.538 local terms energy: -142.092563 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -417.603116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.603116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.184526 (E_RNA) where: Base-Base interactions energy: -263.030 where: short stacking energy: -118.715 Base-Backbone interact. energy: 0.547 local terms energy: -155.701069 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -635.412442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.412442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.719741 (E_RNA) where: Base-Base interactions energy: -445.164 where: short stacking energy: -172.924 Base-Backbone interact. energy: 3.929 local terms energy: -194.485307 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -616.453144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.453144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.140170 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -166.594 Base-Backbone interact. energy: 2.177 local terms energy: -207.689834 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -618.173933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.173933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.279955 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -181.879 Base-Backbone interact. energy: 0.325 local terms energy: -209.356038 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -531.003665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.003665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.635285 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -144.952 Base-Backbone interact. energy: -1.213 local terms energy: -199.546846 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -521.172147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.172147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.793126 (E_RNA) where: Base-Base interactions energy: -336.042 where: short stacking energy: -131.264 Base-Backbone interact. energy: 0.056 local terms energy: -185.807319 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -447.351642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.351642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.300807 (E_RNA) where: Base-Base interactions energy: -283.779 where: short stacking energy: -125.860 Base-Backbone interact. energy: -0.618 local terms energy: -163.903368 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -452.704685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.704685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.474832 (E_RNA) where: Base-Base interactions energy: -277.676 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.737 local terms energy: -175.061622 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -441.867671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.867671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.226183 (E_RNA) where: Base-Base interactions energy: -293.606 where: short stacking energy: -130.261 Base-Backbone interact. energy: 0.517 local terms energy: -149.138008 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -424.302193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.302193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.833660 (E_RNA) where: Base-Base interactions energy: -272.136 where: short stacking energy: -112.077 Base-Backbone interact. energy: 0.129 local terms energy: -152.825996 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -399.644726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.644726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.954939 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.652 local terms energy: -149.600796 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -619.191586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.191586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.358300 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.064 local terms energy: -199.382826 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -639.703281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.703281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.163019 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -180.417 Base-Backbone interact. energy: -1.648 local terms energy: -212.475149 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.990344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416089 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.648 local terms energy: -196.195261 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -507.589139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.589139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.702141 (E_RNA) where: Base-Base interactions energy: -334.383 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.536 local terms energy: -173.783228 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -526.725224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.725224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.402051 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.299 local terms energy: -177.537900 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -472.884916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.884916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.465851 (E_RNA) where: Base-Base interactions energy: -307.270 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.842 local terms energy: -165.353579 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -447.230631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.580086 (E_RNA) where: Base-Base interactions energy: -281.304 where: short stacking energy: -123.981 Base-Backbone interact. energy: -0.756 local terms energy: -165.520116 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -442.116582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.116582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.633369 (E_RNA) where: Base-Base interactions energy: -293.866 where: short stacking energy: -122.535 Base-Backbone interact. energy: -0.955 local terms energy: -147.812407 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -402.887885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.887885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.420315 (E_RNA) where: Base-Base interactions energy: -238.507 where: short stacking energy: -91.868 Base-Backbone interact. energy: 0.894 local terms energy: -165.807336 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -403.260694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.260694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.655544 (E_RNA) where: Base-Base interactions energy: -262.225 where: short stacking energy: -113.492 Base-Backbone interact. energy: 0.387 local terms energy: -141.817656 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -614.598897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.598897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.187896 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -183.687 Base-Backbone interact. energy: -0.979 local terms energy: -197.449612 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -621.353697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.353697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.714071 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -185.037 Base-Backbone interact. energy: 0.585 local terms energy: -194.653437 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -592.397404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.397404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088474 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -159.648 Base-Backbone interact. energy: 0.049 local terms energy: -190.140509 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -541.307606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836517 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.129 local terms energy: -186.556381 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -535.684351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.414217 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -154.699 Base-Backbone interact. energy: -1.019 local terms energy: -179.588181 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -454.216515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.216515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.854504 (E_RNA) where: Base-Base interactions energy: -301.995 where: short stacking energy: -116.045 Base-Backbone interact. energy: 0.170 local terms energy: -153.029797 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -436.293174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.293174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.482128 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.482 local terms energy: -165.588280 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -435.518234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.518234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.229594 (E_RNA) where: Base-Base interactions energy: -269.383 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.152 local terms energy: -166.695002 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -417.466773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.466773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.820871 (E_RNA) where: Base-Base interactions energy: -261.363 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.230 local terms energy: -156.228279 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -391.568527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.568527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.049204 (E_RNA) where: Base-Base interactions energy: -260.734 where: short stacking energy: -104.075 Base-Backbone interact. energy: 1.005 local terms energy: -132.320154 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -642.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.496944 (E_RNA) where: Base-Base interactions energy: -446.158 where: short stacking energy: -176.328 Base-Backbone interact. energy: -0.356 local terms energy: -196.982296 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -614.086458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.086458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332229 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -178.920 Base-Backbone interact. energy: 2.163 local terms energy: -192.210229 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -605.149583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.583726 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.699 local terms energy: -191.594528 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -541.458931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014166 (E_RNA) where: Base-Base interactions energy: -354.608 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.418 local terms energy: -186.988757 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -531.096808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825624 (E_RNA) where: Base-Base interactions energy: -353.310 where: short stacking energy: -148.526 Base-Backbone interact. energy: -1.200 local terms energy: -177.316018 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -456.447983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.447983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.021164 (E_RNA) where: Base-Base interactions energy: -310.968 where: short stacking energy: -140.256 Base-Backbone interact. energy: 0.483 local terms energy: -146.536477 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -460.190060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.190060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914405 (E_RNA) where: Base-Base interactions energy: -292.662 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.203 local terms energy: -168.050079 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -443.257332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.257332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.386659 (E_RNA) where: Base-Base interactions energy: -271.231 where: short stacking energy: -112.798 Base-Backbone interact. energy: -1.484 local terms energy: -170.671879 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -416.119109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.119109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.942209 (E_RNA) where: Base-Base interactions energy: -265.188 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.074 local terms energy: -151.680967 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -384.396482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.396482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.630510 (E_RNA) where: Base-Base interactions energy: -260.834 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.528 local terms energy: -123.268571 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -649.499531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.499531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.106815 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -175.059 Base-Backbone interact. energy: -1.125 local terms energy: -204.795100 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -613.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.680191 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -176.159 Base-Backbone interact. energy: -1.275 local terms energy: -196.557461 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -599.831856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.573498 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -168.228 Base-Backbone interact. energy: 0.486 local terms energy: -182.227205 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -532.621433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.621433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.184069 (E_RNA) where: Base-Base interactions energy: -347.347 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.161 local terms energy: -186.675183 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -513.223840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.223840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.037058 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -126.427 Base-Backbone interact. energy: -1.193 local terms energy: -176.915725 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -468.119102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.119102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.209264 (E_RNA) where: Base-Base interactions energy: -302.052 where: short stacking energy: -124.117 Base-Backbone interact. energy: 2.363 local terms energy: -168.519387 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -461.604881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.604881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.378048 (E_RNA) where: Base-Base interactions energy: -297.624 where: short stacking energy: -123.097 Base-Backbone interact. energy: 0.510 local terms energy: -165.264040 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -420.617611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.617611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.224436 (E_RNA) where: Base-Base interactions energy: -270.627 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.298 local terms energy: -150.299468 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -403.221880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.221880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.153174 (E_RNA) where: Base-Base interactions energy: -263.998 where: short stacking energy: -106.675 Base-Backbone interact. energy: 1.997 local terms energy: -142.152710 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -378.581571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711553 (E_RNA) where: Base-Base interactions energy: -255.820 where: short stacking energy: -106.105 Base-Backbone interact. energy: 2.896 local terms energy: -125.786839 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -646.544154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.544154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.612719 (E_RNA) where: Base-Base interactions energy: -449.268 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.473 local terms energy: -196.871662 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -609.113616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.322316 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -163.180 Base-Backbone interact. energy: 0.452 local terms energy: -188.619771 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -592.356955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657173 (E_RNA) where: Base-Base interactions energy: -397.641 where: short stacking energy: -169.969 Base-Backbone interact. energy: 0.517 local terms energy: -195.533364 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -519.912023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.912023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330168 (E_RNA) where: Base-Base interactions energy: -331.416 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.500 local terms energy: -188.414365 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -477.004850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.004850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.238691 (E_RNA) where: Base-Base interactions energy: -305.452 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.270 local terms energy: -171.516752 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -467.712983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.712983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.098820 (E_RNA) where: Base-Base interactions energy: -301.348 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.602 local terms energy: -167.149156 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -438.073760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.073760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.971458 (E_RNA) where: Base-Base interactions energy: -274.030 where: short stacking energy: -123.354 Base-Backbone interact. energy: 1.036 local terms energy: -165.977143 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -430.776680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.776680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.686323 (E_RNA) where: Base-Base interactions energy: -276.830 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.293 local terms energy: -154.563190 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -383.750265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.750265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.543120 (E_RNA) where: Base-Base interactions energy: -245.672 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.900 local terms energy: -137.970739 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -402.840287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.840287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.188016 (E_RNA) where: Base-Base interactions energy: -264.488 where: short stacking energy: -101.952 Base-Backbone interact. energy: 0.917 local terms energy: -139.616824 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -628.336579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.336579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.756803 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.408 local terms energy: -199.207192 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -604.442825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978034 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -163.941 Base-Backbone interact. energy: 2.263 local terms energy: -191.098515 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -556.770099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.639914 (E_RNA) where: Base-Base interactions energy: -374.482 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.555 local terms energy: -182.603141 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -544.200458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.200458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.935285 (E_RNA) where: Base-Base interactions energy: -368.365 where: short stacking energy: -163.774 Base-Backbone interact. energy: 0.315 local terms energy: -176.885100 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -468.159962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.159962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.632842 (E_RNA) where: Base-Base interactions energy: -290.396 where: short stacking energy: -129.999 Base-Backbone interact. energy: -0.087 local terms energy: -178.149786 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -475.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522978 (E_RNA) where: Base-Base interactions energy: -292.633 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.262 local terms energy: -182.628305 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -438.146873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.146873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.907989 (E_RNA) where: Base-Base interactions energy: -268.572 where: short stacking energy: -121.111 Base-Backbone interact. energy: -1.648 local terms energy: -168.688448 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -443.022986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.442219 (E_RNA) where: Base-Base interactions energy: -275.988 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.744 local terms energy: -166.710910 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -411.358055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.358055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.007866 (E_RNA) where: Base-Base interactions energy: -255.321 where: short stacking energy: -94.206 Base-Backbone interact. energy: 0.110 local terms energy: -156.797189 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -399.090394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.090394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.360535 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -106.796 Base-Backbone interact. energy: -1.179 local terms energy: -135.648408 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -628.610315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.610315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.497957 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -176.552 Base-Backbone interact. energy: -0.019 local terms energy: -200.560779 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -600.464312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.464312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.757962 (E_RNA) where: Base-Base interactions energy: -411.359 where: short stacking energy: -167.434 Base-Backbone interact. energy: 1.255 local terms energy: -190.653965 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -583.458303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841772 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -170.964 Base-Backbone interact. energy: 4.729 local terms energy: -203.868323 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -520.022345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.295641 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.730 local terms energy: -195.199739 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -478.912776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.912776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.610176 (E_RNA) where: Base-Base interactions energy: -299.346 where: short stacking energy: -145.550 Base-Backbone interact. energy: -1.136 local terms energy: -179.128585 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -441.875348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.875348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.015451 (E_RNA) where: Base-Base interactions energy: -286.614 where: short stacking energy: -124.483 Base-Backbone interact. energy: 2.445 local terms energy: -157.846480 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -433.711299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.711299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.105113 (E_RNA) where: Base-Base interactions energy: -293.956 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.518 local terms energy: -139.631888 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -415.299461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.299461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.040938 (E_RNA) where: Base-Base interactions energy: -271.032 where: short stacking energy: -115.374 Base-Backbone interact. energy: -0.485 local terms energy: -144.523794 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -412.218920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.218920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.122262 (E_RNA) where: Base-Base interactions energy: -256.133 where: short stacking energy: -114.808 Base-Backbone interact. energy: -0.443 local terms energy: -157.546321 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -411.734144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.734144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.959397 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -101.439 Base-Backbone interact. energy: -0.843 local terms energy: -148.913658 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -634.598393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.598393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.983410 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -182.401 Base-Backbone interact. energy: -0.313 local terms energy: -202.821731 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -606.688455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.928537 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -186.590 Base-Backbone interact. energy: -0.830 local terms energy: -205.196631 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -606.832647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.832647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.160160 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -164.907 Base-Backbone interact. energy: 1.175 local terms energy: -187.722248 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -492.523983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.523983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900892 (E_RNA) where: Base-Base interactions energy: -319.697 where: short stacking energy: -138.187 Base-Backbone interact. energy: -1.538 local terms energy: -171.666203 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -478.885639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.885639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.971851 (E_RNA) where: Base-Base interactions energy: -298.337 where: short stacking energy: -135.917 Base-Backbone interact. energy: 0.283 local terms energy: -180.917414 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -448.018803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.018803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.348304 (E_RNA) where: Base-Base interactions energy: -291.372 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.668 local terms energy: -156.308805 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -443.671870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.671870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.410090 (E_RNA) where: Base-Base interactions energy: -290.401 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.916 local terms energy: -153.092556 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -413.008068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.008068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.671742 (E_RNA) where: Base-Base interactions energy: -273.710 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.491 local terms energy: -139.471531 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -408.431689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.109140 (E_RNA) where: Base-Base interactions energy: -261.986 where: short stacking energy: -113.243 Base-Backbone interact. energy: 0.061 local terms energy: -147.183953 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -408.174372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.174372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.894699 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -101.250 Base-Backbone interact. energy: -0.523 local terms energy: -155.439261 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -641.544701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.544701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.958339 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -172.238 Base-Backbone interact. energy: -1.025 local terms energy: -195.162813 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.952262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.522511 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -163.245 Base-Backbone interact. energy: -2.034 local terms energy: -194.135413 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -598.001070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.001070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396071 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -172.796 Base-Backbone interact. energy: 2.712 local terms energy: -196.006378 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -496.165107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.165107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.708375 (E_RNA) where: Base-Base interactions energy: -317.163 where: short stacking energy: -135.345 Base-Backbone interact. energy: -1.575 local terms energy: -177.969962 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -460.176446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.176446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110876 (E_RNA) where: Base-Base interactions energy: -297.984 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.743 local terms energy: -162.384750 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -462.529962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.529962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.775975 (E_RNA) where: Base-Base interactions energy: -299.154 where: short stacking energy: -130.078 Base-Backbone interact. energy: 0.993 local terms energy: -164.614736 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -475.413284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.413284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.681349 (E_RNA) where: Base-Base interactions energy: -309.847 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.876 local terms energy: -165.958774 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -439.462333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.462333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.072978 (E_RNA) where: Base-Base interactions energy: -296.756 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.064 local terms energy: -143.253696 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -388.419803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.419803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.918065 (E_RNA) where: Base-Base interactions energy: -257.329 where: short stacking energy: -94.513 Base-Backbone interact. energy: 0.718 local terms energy: -132.307742 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -393.657483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.657483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.943577 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -99.536 Base-Backbone interact. energy: -0.169 local terms energy: -140.135834 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -638.533120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.533120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.697252 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -165.866 Base-Backbone interact. energy: -1.403 local terms energy: -201.642694 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -597.191422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.310941 (E_RNA) where: Base-Base interactions energy: -408.061 where: short stacking energy: -161.192 Base-Backbone interact. energy: -1.724 local terms energy: -187.526193 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -601.016555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.016555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.462612 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.773 local terms energy: -188.868771 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -496.434637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.434637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.025382 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.308 local terms energy: -183.090969 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -471.957096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.957096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907139 (E_RNA) where: Base-Base interactions energy: -304.552 where: short stacking energy: -126.755 Base-Backbone interact. energy: 0.160 local terms energy: -168.515156 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -441.272247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.272247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.743980 (E_RNA) where: Base-Base interactions energy: -284.613 where: short stacking energy: -120.701 Base-Backbone interact. energy: -1.459 local terms energy: -155.671727 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -446.266521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.266521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.576761 (E_RNA) where: Base-Base interactions energy: -286.037 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.427 local terms energy: -160.112285 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -413.422792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.422792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.477599 (E_RNA) where: Base-Base interactions energy: -266.206 where: short stacking energy: -110.453 Base-Backbone interact. energy: 0.243 local terms energy: -148.514100 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -416.339732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.339732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.858330 (E_RNA) where: Base-Base interactions energy: -265.164 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.412 local terms energy: -151.282625 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -386.277563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.277563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.129027 (E_RNA) where: Base-Base interactions energy: -246.698 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.632 local terms energy: -139.799101 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -636.155446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.155446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.380225 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -179.933 Base-Backbone interact. energy: -0.624 local terms energy: -201.745035 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -598.375225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.375225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.166080 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -163.988 Base-Backbone interact. energy: 0.134 local terms energy: -207.893817 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -592.297343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841880 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.907 local terms energy: -190.635515 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -518.144697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.144697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811077 (E_RNA) where: Base-Base interactions energy: -345.688 where: short stacking energy: -149.874 Base-Backbone interact. energy: 0.227 local terms energy: -173.350119 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -493.496497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.189348 (E_RNA) where: Base-Base interactions energy: -319.859 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.384 local terms energy: -173.946466 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -473.683271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.683271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.711615 (E_RNA) where: Base-Base interactions energy: -293.964 where: short stacking energy: -135.729 Base-Backbone interact. energy: -0.656 local terms energy: -180.091401 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -431.645275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.645275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.166735 (E_RNA) where: Base-Base interactions energy: -279.307 where: short stacking energy: -122.734 Base-Backbone interact. energy: -0.735 local terms energy: -152.124570 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -425.733171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.733171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.610782 (E_RNA) where: Base-Base interactions energy: -282.341 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.994 local terms energy: -143.275042 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -391.324113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.324113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.015973 (E_RNA) where: Base-Base interactions energy: -261.577 where: short stacking energy: -111.540 Base-Backbone interact. energy: -0.606 local terms energy: -129.832802 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -404.505548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.505548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.672615 (E_RNA) where: Base-Base interactions energy: -264.420 where: short stacking energy: -108.331 Base-Backbone interact. energy: -0.644 local terms energy: -139.608945 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -627.944642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.944642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.559181 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.639 local terms energy: -207.554153 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.243159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.571220 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.942 local terms energy: -203.852139 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -563.491071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781595 (E_RNA) where: Base-Base interactions energy: -371.218 where: short stacking energy: -147.070 Base-Backbone interact. energy: 1.419 local terms energy: -194.982416 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -496.391952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.391952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.709970 (E_RNA) where: Base-Base interactions energy: -314.904 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.106 local terms energy: -181.700061 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -468.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590720 (E_RNA) where: Base-Base interactions energy: -289.010 where: short stacking energy: -137.381 Base-Backbone interact. energy: 0.657 local terms energy: -182.237908 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -479.359521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.359521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.938521 (E_RNA) where: Base-Base interactions energy: -301.668 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.673 local terms energy: -177.597160 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -439.685235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.685235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.966282 (E_RNA) where: Base-Base interactions energy: -281.654 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.154 local terms energy: -158.157653 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -434.811903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.811903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.618514 (E_RNA) where: Base-Base interactions energy: -271.740 where: short stacking energy: -114.066 Base-Backbone interact. energy: -1.144 local terms energy: -162.734383 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -397.128004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.128004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.682352 (E_RNA) where: Base-Base interactions energy: -257.431 where: short stacking energy: -108.367 Base-Backbone interact. energy: 0.580 local terms energy: -140.831715 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -390.833091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.833091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.225924 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.231 local terms energy: -142.513430 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -617.921380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.921380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.143813 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.072 local terms energy: -202.879951 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -615.578674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.578674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.127333 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -157.386 Base-Backbone interact. energy: -1.472 local terms energy: -197.677594 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -581.320646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.320646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523538 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.966 local terms energy: -186.604146 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -523.427244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.427244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.801372 (E_RNA) where: Base-Base interactions energy: -333.439 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.088 local terms energy: -190.274527 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -484.084268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.888846 (E_RNA) where: Base-Base interactions energy: -314.697 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.555 local terms energy: -169.636059 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -478.563741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.563741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.549175 (E_RNA) where: Base-Base interactions energy: -316.658 where: short stacking energy: -135.282 Base-Backbone interact. energy: 1.578 local terms energy: -164.468544 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -466.022082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.022082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.144967 (E_RNA) where: Base-Base interactions energy: -294.534 where: short stacking energy: -122.734 Base-Backbone interact. energy: -1.708 local terms energy: -169.902911 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -428.096343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.096343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.336087 (E_RNA) where: Base-Base interactions energy: -279.335 where: short stacking energy: -119.711 Base-Backbone interact. energy: 0.351 local terms energy: -149.352309 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -396.999285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.999285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.295428 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.093 local terms energy: -126.057216 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -401.274767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.274767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.614122 (E_RNA) where: Base-Base interactions energy: -260.439 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.627 local terms energy: -140.547881 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -620.742525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.742525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.140103 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.650 local terms energy: -204.756998 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -595.147890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.147890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.001973 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.524 local terms energy: -203.713904 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -572.867779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329119 (E_RNA) where: Base-Base interactions energy: -391.346 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.148 local terms energy: -181.835410 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -540.155836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.155836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530164 (E_RNA) where: Base-Base interactions energy: -364.510 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.245 local terms energy: -175.775076 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -501.636358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.636358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419750 (E_RNA) where: Base-Base interactions energy: -321.654 where: short stacking energy: -133.738 Base-Backbone interact. energy: -0.565 local terms energy: -180.201171 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -479.073713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.073713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253642 (E_RNA) where: Base-Base interactions energy: -308.303 where: short stacking energy: -123.334 Base-Backbone interact. energy: 1.736 local terms energy: -172.686759 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -429.408240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.408240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.782239 (E_RNA) where: Base-Base interactions energy: -271.243 where: short stacking energy: -116.225 Base-Backbone interact. energy: -1.730 local terms energy: -156.809012 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -430.604108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.604108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.413954 (E_RNA) where: Base-Base interactions energy: -275.455 where: short stacking energy: -117.126 Base-Backbone interact. energy: 0.527 local terms energy: -156.485723 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -406.276462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.276462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.617805 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -109.480 Base-Backbone interact. energy: -0.464 local terms energy: -143.940935 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -410.666441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.666441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.092574 (E_RNA) where: Base-Base interactions energy: -269.788 where: short stacking energy: -109.123 Base-Backbone interact. energy: -0.395 local terms energy: -140.909210 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -627.384891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.384891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.104362 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -182.707 Base-Backbone interact. energy: 1.265 local terms energy: -206.442397 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -591.437761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.437761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.654710 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.189 local terms energy: -195.368974 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -562.022821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560636 (E_RNA) where: Base-Base interactions energy: -362.799 where: short stacking energy: -148.005 Base-Backbone interact. energy: 0.714 local terms energy: -200.476137 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -543.007283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.702848 (E_RNA) where: Base-Base interactions energy: -358.801 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.175 local terms energy: -184.727277 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -488.896453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.404972 (E_RNA) where: Base-Base interactions energy: -323.392 where: short stacking energy: -127.877 Base-Backbone interact. energy: 0.135 local terms energy: -166.148204 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -501.250463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.094641 (E_RNA) where: Base-Base interactions energy: -335.212 where: short stacking energy: -136.206 Base-Backbone interact. energy: -0.579 local terms energy: -166.303629 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -438.223908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.223908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.226805 (E_RNA) where: Base-Base interactions energy: -286.435 where: short stacking energy: -107.006 Base-Backbone interact. energy: 0.572 local terms energy: -153.363671 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -429.023722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.023722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.638637 (E_RNA) where: Base-Base interactions energy: -271.872 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.800 local terms energy: -156.967103 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -422.312453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.312453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.258221 (E_RNA) where: Base-Base interactions energy: -274.016 where: short stacking energy: -113.701 Base-Backbone interact. energy: -2.672 local terms energy: -146.569890 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -383.141606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.141606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.250511 (E_RNA) where: Base-Base interactions energy: -244.659 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.615 local terms energy: -138.976736 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -614.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.053953 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -172.305 Base-Backbone interact. energy: 1.309 local terms energy: -213.884399 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -623.896057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.896057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.125734 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.315 local terms energy: -200.260153 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -562.201001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549548 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.435 local terms energy: -194.128146 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -538.590883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.590883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069907 (E_RNA) where: Base-Base interactions energy: -364.141 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.429 local terms energy: -174.500428 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -502.112084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.112084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435706 (E_RNA) where: Base-Base interactions energy: -328.842 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.137 local terms energy: -174.457249 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -499.842790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.486030 (E_RNA) where: Base-Base interactions energy: -325.249 where: short stacking energy: -125.981 Base-Backbone interact. energy: 0.427 local terms energy: -175.664196 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -446.712589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.712589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.479955 (E_RNA) where: Base-Base interactions energy: -276.066 where: short stacking energy: -118.434 Base-Backbone interact. energy: -0.792 local terms energy: -170.621376 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -431.995923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.995923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.393895 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.417 local terms energy: -161.324536 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -393.534339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.534339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.697966 (E_RNA) where: Base-Base interactions energy: -245.271 where: short stacking energy: -105.646 Base-Backbone interact. energy: 1.519 local terms energy: -151.946209 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -400.968833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.968833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.518910 (E_RNA) where: Base-Base interactions energy: -251.281 where: short stacking energy: -103.710 Base-Backbone interact. energy: -1.273 local terms energy: -148.965255 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -618.070645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.070645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.224327 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -174.670 Base-Backbone interact. energy: 0.340 local terms energy: -194.934754 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -633.722662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.722662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.281716 (E_RNA) where: Base-Base interactions energy: -439.014 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.656 local terms energy: -194.611535 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -565.526746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922014 (E_RNA) where: Base-Base interactions energy: -380.382 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.324 local terms energy: -185.216063 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -521.259269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.630326 (E_RNA) where: Base-Base interactions energy: -348.945 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.209 local terms energy: -172.476764 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -498.786201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.786201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059653 (E_RNA) where: Base-Base interactions energy: -343.484 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.203 local terms energy: -155.372151 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -510.545714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.545714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.247184 (E_RNA) where: Base-Base interactions energy: -329.994 where: short stacking energy: -126.575 Base-Backbone interact. energy: -1.015 local terms energy: -180.238227 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -433.895952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.895952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.273228 (E_RNA) where: Base-Base interactions energy: -286.974 where: short stacking energy: -129.232 Base-Backbone interact. energy: -0.702 local terms energy: -146.597499 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -444.419531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.419531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.657684 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.826 local terms energy: -150.203542 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -397.328793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.328793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.252556 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -119.187 Base-Backbone interact. energy: -1.845 local terms energy: -138.579884 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -396.172003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.826037 (E_RNA) where: Base-Base interactions energy: -257.550 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.171 local terms energy: -144.105125 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -646.230632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.230632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.515968 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -191.475 Base-Backbone interact. energy: -0.267 local terms energy: -200.106428 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -605.949185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632138 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -171.385 Base-Backbone interact. energy: 0.848 local terms energy: -204.121752 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -539.562689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.736704 (E_RNA) where: Base-Base interactions energy: -344.687 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.388 local terms energy: -194.661262 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -517.616015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.616015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418954 (E_RNA) where: Base-Base interactions energy: -335.065 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.134 local terms energy: -183.220481 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -533.344144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.344144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.382717 (E_RNA) where: Base-Base interactions energy: -363.324 where: short stacking energy: -160.799 Base-Backbone interact. energy: 0.118 local terms energy: -171.176757 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -470.205676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.205676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.605397 (E_RNA) where: Base-Base interactions energy: -296.264 where: short stacking energy: -124.432 Base-Backbone interact. energy: -0.167 local terms energy: -174.175127 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -440.972462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.972462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.768333 (E_RNA) where: Base-Base interactions energy: -296.973 where: short stacking energy: -125.113 Base-Backbone interact. energy: 0.130 local terms energy: -144.925334 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -422.139520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.139520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.532407 (E_RNA) where: Base-Base interactions energy: -269.440 where: short stacking energy: -110.840 Base-Backbone interact. energy: 0.767 local terms energy: -153.859437 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -390.371158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.988194 (E_RNA) where: Base-Base interactions energy: -243.203 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.235 local terms energy: -147.550109 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -416.185182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.185182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.504037 (E_RNA) where: Base-Base interactions energy: -260.948 where: short stacking energy: -110.411 Base-Backbone interact. energy: -0.921 local terms energy: -154.634736 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -635.911538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.911538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.238988 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -175.249 Base-Backbone interact. energy: -1.720 local terms energy: -203.628674 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.168004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546632 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.484 local terms energy: -200.125472 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -537.224639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.708521 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.582 local terms energy: -176.827929 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -552.593681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.593681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.138454 (E_RNA) where: Base-Base interactions energy: -360.042 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.326 local terms energy: -192.770999 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -492.291365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.291365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.691595 (E_RNA) where: Base-Base interactions energy: -327.096 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.283 local terms energy: -165.312174 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -458.109694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.109694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.836382 (E_RNA) where: Base-Base interactions energy: -274.357 where: short stacking energy: -125.947 Base-Backbone interact. energy: -1.290 local terms energy: -183.189704 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -414.716363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.716363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.542850 (E_RNA) where: Base-Base interactions energy: -261.923 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.316 local terms energy: -153.303579 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -415.916965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.916965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.502188 (E_RNA) where: Base-Base interactions energy: -261.050 where: short stacking energy: -109.719 Base-Backbone interact. energy: -1.370 local terms energy: -154.082542 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -416.475206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.475206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.047813 (E_RNA) where: Base-Base interactions energy: -276.905 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.852 local terms energy: -139.291235 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -396.273104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.273104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633702 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.502 local terms energy: -138.712264 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -640.527800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.527800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.136743 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -170.435 Base-Backbone interact. energy: 1.472 local terms energy: -205.298139 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -603.444566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.719860 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -174.835 Base-Backbone interact. energy: 1.691 local terms energy: -185.251424 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -537.882897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408293 (E_RNA) where: Base-Base interactions energy: -350.039 where: short stacking energy: -163.774 Base-Backbone interact. energy: 1.489 local terms energy: -189.858245 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -548.892540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.271884 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -141.498 Base-Backbone interact. energy: 0.440 local terms energy: -180.162383 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -475.084726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.486390 (E_RNA) where: Base-Base interactions energy: -305.923 where: short stacking energy: -141.273 Base-Backbone interact. energy: -1.803 local terms energy: -167.759911 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -446.618719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.618719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.061480 (E_RNA) where: Base-Base interactions energy: -278.508 where: short stacking energy: -121.635 Base-Backbone interact. energy: -1.372 local terms energy: -167.181983 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -454.265769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.265769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711625 (E_RNA) where: Base-Base interactions energy: -294.871 where: short stacking energy: -133.250 Base-Backbone interact. energy: 1.903 local terms energy: -161.743218 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -401.645544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.645544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.897042 (E_RNA) where: Base-Base interactions energy: -257.037 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.111 local terms energy: -144.749107 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -427.395526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.395526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.015212 (E_RNA) where: Base-Base interactions energy: -276.246 where: short stacking energy: -116.989 Base-Backbone interact. energy: 0.061 local terms energy: -151.830467 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -407.836793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.836793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.413577 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -111.272 Base-Backbone interact. energy: 0.141 local terms energy: -137.413566 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -620.779803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.779803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.281380 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.878 local terms energy: -195.384297 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -607.371850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.371850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.674606 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.274 local terms energy: -190.681360 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -544.853993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.853993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596268 (E_RNA) where: Base-Base interactions energy: -364.776 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.407 local terms energy: -180.413658 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -539.555767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.166290 (E_RNA) where: Base-Base interactions energy: -352.992 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.585 local terms energy: -186.589459 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -488.351988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.725321 (E_RNA) where: Base-Base interactions energy: -320.151 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.559 local terms energy: -168.015572 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -459.749465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.749465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.134150 (E_RNA) where: Base-Base interactions energy: -289.087 where: short stacking energy: -123.277 Base-Backbone interact. energy: 1.007 local terms energy: -172.054276 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -454.755876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.755876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.300223 (E_RNA) where: Base-Base interactions energy: -285.175 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.323 local terms energy: -169.802697 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -427.929784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.929784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.470590 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -113.438 Base-Backbone interact. energy: -0.732 local terms energy: -168.354514 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -410.906624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.906624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.153335 (E_RNA) where: Base-Base interactions energy: -270.899 where: short stacking energy: -109.802 Base-Backbone interact. energy: 2.216 local terms energy: -142.470006 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -379.814370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.814370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405582 (E_RNA) where: Base-Base interactions energy: -249.469 where: short stacking energy: -97.577 Base-Backbone interact. energy: -0.779 local terms energy: -130.157242 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -621.346774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.346774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.897613 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -175.871 Base-Backbone interact. energy: 1.117 local terms energy: -202.383968 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -617.665182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.665182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.087523 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -167.155 Base-Backbone interact. energy: -2.732 local terms energy: -200.267390 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -556.134818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.334977 (E_RNA) where: Base-Base interactions energy: -366.937 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.992 local terms energy: -188.406279 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -543.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.026888 (E_RNA) where: Base-Base interactions energy: -366.053 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.638 local terms energy: -177.336042 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -488.902924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.902924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.507882 (E_RNA) where: Base-Base interactions energy: -327.483 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.104 local terms energy: -161.920562 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -442.412080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.412080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.081358 (E_RNA) where: Base-Base interactions energy: -276.164 where: short stacking energy: -131.996 Base-Backbone interact. energy: -0.909 local terms energy: -166.008303 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -445.348364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.348364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.502480 (E_RNA) where: Base-Base interactions energy: -282.001 where: short stacking energy: -118.230 Base-Backbone interact. energy: -1.219 local terms energy: -162.282541 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -424.156036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.156036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.936789 (E_RNA) where: Base-Base interactions energy: -270.214 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.310 local terms energy: -154.413581 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -413.060456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.060456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.905361 (E_RNA) where: Base-Base interactions energy: -261.838 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.540 local terms energy: -151.527260 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -354.757858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.757858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.788981 (E_RNA) where: Base-Base interactions energy: -215.695 where: short stacking energy: -86.394 Base-Backbone interact. energy: 0.504 local terms energy: -142.598368 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -601.032529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.729194 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.506 local terms energy: -196.013955 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -620.050950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.050950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.301850 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -160.036 Base-Backbone interact. energy: 0.012 local terms energy: -205.249696 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -550.091069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.221456 (E_RNA) where: Base-Base interactions energy: -359.052 where: short stacking energy: -159.250 Base-Backbone interact. energy: 0.751 local terms energy: -191.920761 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -499.517021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.517021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.869213 (E_RNA) where: Base-Base interactions energy: -335.806 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.317 local terms energy: -163.746709 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -543.542668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.542668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806816 (E_RNA) where: Base-Base interactions energy: -357.199 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.121 local terms energy: -186.487326 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -464.829951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.829951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.609699 (E_RNA) where: Base-Base interactions energy: -281.997 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.679 local terms energy: -182.933468 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -437.868054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.868054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.974573 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -107.942 Base-Backbone interact. energy: -1.376 local terms energy: -169.794095 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -422.312456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.312456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.598291 (E_RNA) where: Base-Base interactions energy: -270.379 where: short stacking energy: -114.893 Base-Backbone interact. energy: 2.120 local terms energy: -154.339175 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -402.194941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.194941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.260543 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -104.511 Base-Backbone interact. energy: -1.056 local terms energy: -139.682366 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -359.223558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.223558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.458502 (E_RNA) where: Base-Base interactions energy: -222.489 where: short stacking energy: -91.273 Base-Backbone interact. energy: -0.239 local terms energy: -141.730355 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -645.347443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.347443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.356111 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -174.500 Base-Backbone interact. energy: -1.945 local terms energy: -200.999981 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -614.286064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.286064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.453081 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -178.989 Base-Backbone interact. energy: 2.564 local terms energy: -208.892762 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -557.092508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014327 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.301 local terms energy: -190.065114 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -528.901137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.901137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.844888 (E_RNA) where: Base-Base interactions energy: -336.173 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.257 local terms energy: -193.414815 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -522.205069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.395281 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -140.180 Base-Backbone interact. energy: 0.896 local terms energy: -170.008368 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -457.263457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.263457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.717052 (E_RNA) where: Base-Base interactions energy: -296.313 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.673 local terms energy: -160.731345 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -437.040043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.040043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.580355 (E_RNA) where: Base-Base interactions energy: -273.288 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.462 local terms energy: -163.830866 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -421.751052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.751052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.274882 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -115.539 Base-Backbone interact. energy: -0.284 local terms energy: -159.634599 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -422.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.456056 (E_RNA) where: Base-Base interactions energy: -280.815 where: short stacking energy: -109.452 Base-Backbone interact. energy: -1.421 local terms energy: -141.219818 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -360.116053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.116053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.630502 (E_RNA) where: Base-Base interactions energy: -220.644 where: short stacking energy: -89.576 Base-Backbone interact. energy: 0.730 local terms energy: -141.716323 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -630.831599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.831599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.628665 (E_RNA) where: Base-Base interactions energy: -445.413 where: short stacking energy: -168.111 Base-Backbone interact. energy: -1.254 local terms energy: -184.962332 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -608.358476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.778880 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.186 local terms energy: -208.784347 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -544.017151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260969 (E_RNA) where: Base-Base interactions energy: -351.313 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.746 local terms energy: -193.202484 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -535.455165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.455165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.445751 (E_RNA) where: Base-Base interactions energy: -353.063 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.682 local terms energy: -182.700872 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -478.680007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.680007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.116406 (E_RNA) where: Base-Base interactions energy: -309.118 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.457 local terms energy: -170.541172 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -463.490937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.490937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.908526 (E_RNA) where: Base-Base interactions energy: -291.010 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.592 local terms energy: -172.305850 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -450.813031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.813031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.330785 (E_RNA) where: Base-Base interactions energy: -301.616 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.171 local terms energy: -149.543725 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -430.898693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.898693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.350950 (E_RNA) where: Base-Base interactions energy: -277.540 where: short stacking energy: -114.909 Base-Backbone interact. energy: 0.232 local terms energy: -154.042565 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -420.108397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.108397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514393 (E_RNA) where: Base-Base interactions energy: -260.791 where: short stacking energy: -107.810 Base-Backbone interact. energy: -0.754 local terms energy: -158.970187 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -352.757885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.757885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.433747 (E_RNA) where: Base-Base interactions energy: -231.894 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.685 local terms energy: -133.855062 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 13.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -619.807821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.807821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.850974 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -185.308 Base-Backbone interact. energy: -0.362 local terms energy: -211.951757 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -613.749491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.749491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.074369 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -174.748 Base-Backbone interact. energy: -0.665 local terms energy: -191.859926 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -527.477372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.477372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.086287 (E_RNA) where: Base-Base interactions energy: -347.381 where: short stacking energy: -142.802 Base-Backbone interact. energy: -1.617 local terms energy: -179.087955 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -552.714820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.441112 (E_RNA) where: Base-Base interactions energy: -357.340 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.806 local terms energy: -195.295925 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -489.849546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.849546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.430099 (E_RNA) where: Base-Base interactions energy: -317.137 where: short stacking energy: -141.929 Base-Backbone interact. energy: 0.846 local terms energy: -174.138950 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -472.579264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.579264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.017486 (E_RNA) where: Base-Base interactions energy: -305.112 where: short stacking energy: -130.135 Base-Backbone interact. energy: -0.502 local terms energy: -167.404298 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -433.277058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.277058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.485083 (E_RNA) where: Base-Base interactions energy: -260.441 where: short stacking energy: -106.719 Base-Backbone interact. energy: 0.623 local terms energy: -173.667929 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -427.429972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.429972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.681555 (E_RNA) where: Base-Base interactions energy: -279.615 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.574 local terms energy: -147.493118 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -406.932511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.932511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.180658 (E_RNA) where: Base-Base interactions energy: -261.498 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.495 local terms energy: -145.187450 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -337.066795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.066795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.868812 (E_RNA) where: Base-Base interactions energy: -208.934 where: short stacking energy: -74.560 Base-Backbone interact. energy: 2.094 local terms energy: -135.028875 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -625.954553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.954553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.145668 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -183.498 Base-Backbone interact. energy: -0.518 local terms energy: -205.003840 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -607.550253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.550253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756647 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.127 local terms energy: -196.873994 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -550.942714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363947 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -142.054 Base-Backbone interact. energy: 0.044 local terms energy: -181.023310 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -514.617835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.150741 (E_RNA) where: Base-Base interactions energy: -337.908 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.396 local terms energy: -176.846462 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -477.570780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613777 (E_RNA) where: Base-Base interactions energy: -293.995 where: short stacking energy: -141.961 Base-Backbone interact. energy: 1.245 local terms energy: -185.864368 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -465.208110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.208110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.859772 (E_RNA) where: Base-Base interactions energy: -290.798 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.150 local terms energy: -174.911412 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -430.462805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.462805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.030167 (E_RNA) where: Base-Base interactions energy: -279.513 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.454 local terms energy: -151.062700 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -415.452874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.452874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.738505 (E_RNA) where: Base-Base interactions energy: -270.297 where: short stacking energy: -101.917 Base-Backbone interact. energy: -0.327 local terms energy: -145.114358 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -388.027200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.027200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.676793 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -103.505 Base-Backbone interact. energy: -1.017 local terms energy: -118.375858 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -362.239404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.239404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.913211 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -87.605 Base-Backbone interact. energy: -1.655 local terms energy: -142.392862 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -628.675843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.675843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.477771 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -165.146 Base-Backbone interact. energy: 0.842 local terms energy: -201.227192 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -604.393516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.928106 (E_RNA) where: Base-Base interactions energy: -402.457 where: short stacking energy: -178.986 Base-Backbone interact. energy: -0.296 local terms energy: -202.175072 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -560.646746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537186 (E_RNA) where: Base-Base interactions energy: -380.892 where: short stacking energy: -163.956 Base-Backbone interact. energy: 0.458 local terms energy: -181.103667 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -549.534878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.130239 (E_RNA) where: Base-Base interactions energy: -353.063 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.010 local terms energy: -197.057301 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -478.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129960 (E_RNA) where: Base-Base interactions energy: -315.001 where: short stacking energy: -134.483 Base-Backbone interact. energy: 0.997 local terms energy: -165.126212 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -465.689318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.689318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348993 (E_RNA) where: Base-Base interactions energy: -296.759 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.487 local terms energy: -169.103577 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -451.744906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.744906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.430296 (E_RNA) where: Base-Base interactions energy: -294.142 where: short stacking energy: -131.226 Base-Backbone interact. energy: -0.957 local terms energy: -157.331940 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -404.949461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.949461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.184579 (E_RNA) where: Base-Base interactions energy: -269.391 where: short stacking energy: -95.428 Base-Backbone interact. energy: -0.379 local terms energy: -135.414645 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -395.191551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.191551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494068 (E_RNA) where: Base-Base interactions energy: -249.667 where: short stacking energy: -94.565 Base-Backbone interact. energy: -0.520 local terms energy: -145.307292 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -409.258422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.258422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.477119 (E_RNA) where: Base-Base interactions energy: -257.730 where: short stacking energy: -103.917 Base-Backbone interact. energy: -0.371 local terms energy: -151.376524 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -634.501048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.501048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.957608 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -165.036 Base-Backbone interact. energy: -3.073 local terms energy: -208.789605 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -570.944869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724396 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.771 local terms energy: -195.496050 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -581.540590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603164 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.446 local terms energy: -184.697635 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -536.598257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.598257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.918050 (E_RNA) where: Base-Base interactions energy: -339.750 where: short stacking energy: -149.857 Base-Backbone interact. energy: -1.087 local terms energy: -196.081467 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -472.826246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.826246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.754031 (E_RNA) where: Base-Base interactions energy: -294.058 where: short stacking energy: -138.062 Base-Backbone interact. energy: 1.415 local terms energy: -183.111485 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -440.121023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.121023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.747083 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -109.018 Base-Backbone interact. energy: -0.545 local terms energy: -160.599139 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -449.232638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.232638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.387330 (E_RNA) where: Base-Base interactions energy: -295.609 where: short stacking energy: -142.209 Base-Backbone interact. energy: -1.621 local terms energy: -153.157377 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -410.463907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.463907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.054709 (E_RNA) where: Base-Base interactions energy: -275.099 where: short stacking energy: -122.679 Base-Backbone interact. energy: -0.826 local terms energy: -135.129923 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -411.127888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.127888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.308389 (E_RNA) where: Base-Base interactions energy: -260.070 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.912 local terms energy: -150.325799 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -385.843791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.843791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.271226 (E_RNA) where: Base-Base interactions energy: -253.431 where: short stacking energy: -93.013 Base-Backbone interact. energy: 0.361 local terms energy: -133.201292 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -630.927595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.927595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.249101 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -170.520 Base-Backbone interact. energy: 0.066 local terms energy: -197.597277 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -580.150040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.150040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054869 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.389 local terms energy: -191.685204 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -600.631350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.631350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989578 (E_RNA) where: Base-Base interactions energy: -409.804 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.207 local terms energy: -190.978649 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -555.876704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295018 (E_RNA) where: Base-Base interactions energy: -366.722 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.628 local terms energy: -188.944746 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -468.994615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.994615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.508820 (E_RNA) where: Base-Base interactions energy: -325.136 where: short stacking energy: -141.586 Base-Backbone interact. energy: -1.036 local terms energy: -143.336719 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -445.619680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.619680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.830249 (E_RNA) where: Base-Base interactions energy: -273.978 where: short stacking energy: -101.822 Base-Backbone interact. energy: -1.920 local terms energy: -169.932802 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -408.359463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.359463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.734909 (E_RNA) where: Base-Base interactions energy: -268.868 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.013 local terms energy: -139.852920 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -423.668439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.668439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.661577 (E_RNA) where: Base-Base interactions energy: -280.420 where: short stacking energy: -112.813 Base-Backbone interact. energy: 0.339 local terms energy: -144.580904 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -410.288534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.288534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.638921 (E_RNA) where: Base-Base interactions energy: -264.515 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.647 local terms energy: -145.476722 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -393.782742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.540549 (E_RNA) where: Base-Base interactions energy: -262.505 where: short stacking energy: -105.592 Base-Backbone interact. energy: 0.539 local terms energy: -132.574610 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -628.750916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.750916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.943610 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -166.834 Base-Backbone interact. energy: -1.642 local terms energy: -202.579381 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -581.701827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607270 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.773 local terms energy: -194.150252 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -598.202289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.820386 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -174.141 Base-Backbone interact. energy: 0.510 local terms energy: -191.249201 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -565.589635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046956 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.925 local terms energy: -190.079387 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -467.529500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.529500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.665851 (E_RNA) where: Base-Base interactions energy: -305.217 where: short stacking energy: -136.180 Base-Backbone interact. energy: 1.016 local terms energy: -163.465271 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -420.910045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.910045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.577335 (E_RNA) where: Base-Base interactions energy: -273.238 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.282 local terms energy: -148.057179 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -463.865182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.865182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.430832 (E_RNA) where: Base-Base interactions energy: -289.918 where: short stacking energy: -118.256 Base-Backbone interact. energy: -0.294 local terms energy: -174.218040 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -408.939114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.939114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.250970 (E_RNA) where: Base-Base interactions energy: -261.892 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.676 local terms energy: -146.682407 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -420.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.230879 (E_RNA) where: Base-Base interactions energy: -261.704 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.504 local terms energy: -158.023081 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -372.283962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.283962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.916886 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -83.423 Base-Backbone interact. energy: 1.750 local terms energy: -125.356651 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -631.613893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.613893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.673985 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -181.400 Base-Backbone interact. energy: -0.577 local terms energy: -208.861997 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -580.917768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.917768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614451 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.709 local terms energy: -191.133715 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -579.548925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215051 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.889 local terms energy: -188.192979 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -566.285144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701968 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.184 local terms energy: -191.221640 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -510.107876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.107876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.465411 (E_RNA) where: Base-Base interactions energy: -337.739 where: short stacking energy: -135.857 Base-Backbone interact. energy: -1.451 local terms energy: -171.275731 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -428.790043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.790043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.484744 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -110.658 Base-Backbone interact. energy: -0.197 local terms energy: -156.678824 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -441.574095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.574095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.589324 (E_RNA) where: Base-Base interactions energy: -289.715 where: short stacking energy: -125.446 Base-Backbone interact. energy: -1.641 local terms energy: -150.233267 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -435.599835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.599835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.715305 (E_RNA) where: Base-Base interactions energy: -273.895 where: short stacking energy: -121.010 Base-Backbone interact. energy: -1.753 local terms energy: -160.067688 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -405.768595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.768595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.946698 (E_RNA) where: Base-Base interactions energy: -253.315 where: short stacking energy: -109.448 Base-Backbone interact. energy: 1.491 local terms energy: -154.122483 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -394.059717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.059717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.123605 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -106.253 Base-Backbone interact. energy: 0.430 local terms energy: -140.842185 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -637.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.306855 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -178.966 Base-Backbone interact. energy: -0.332 local terms energy: -198.275916 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -596.609205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.279790 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -168.290 Base-Backbone interact. energy: 1.055 local terms energy: -192.964242 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -563.573127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.265389 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.371 local terms energy: -192.237787 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -503.646999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.646999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.874191 (E_RNA) where: Base-Base interactions energy: -326.810 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.768 local terms energy: -176.296723 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -534.213341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.213341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.743628 (E_RNA) where: Base-Base interactions energy: -364.608 where: short stacking energy: -146.395 Base-Backbone interact. energy: 0.251 local terms energy: -170.386360 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -450.055058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.055058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.454366 (E_RNA) where: Base-Base interactions energy: -292.995 where: short stacking energy: -128.168 Base-Backbone interact. energy: -0.676 local terms energy: -156.783163 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -432.461009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.685146 (E_RNA) where: Base-Base interactions energy: -295.200 where: short stacking energy: -124.494 Base-Backbone interact. energy: -1.397 local terms energy: -136.087537 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -425.859519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.859519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.415817 (E_RNA) where: Base-Base interactions energy: -282.995 where: short stacking energy: -134.664 Base-Backbone interact. energy: 0.155 local terms energy: -143.575706 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -408.192187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.192187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.773006 (E_RNA) where: Base-Base interactions energy: -259.170 where: short stacking energy: -104.634 Base-Backbone interact. energy: 0.058 local terms energy: -149.660988 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -404.808197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.808197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.163161 (E_RNA) where: Base-Base interactions energy: -249.663 where: short stacking energy: -101.297 Base-Backbone interact. energy: -0.376 local terms energy: -155.123696 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -617.934991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.934991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.203093 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.393 local terms energy: -186.639989 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -613.329993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.329993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.321647 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.493 local terms energy: -188.226703 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -583.879105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056375 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.468 local terms energy: -191.563146 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -481.233999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.388216 (E_RNA) where: Base-Base interactions energy: -306.990 where: short stacking energy: -129.188 Base-Backbone interact. energy: -1.023 local terms energy: -173.375648 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -470.069140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.069140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.473202 (E_RNA) where: Base-Base interactions energy: -307.803 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.357 local terms energy: -162.312734 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -474.138751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.138751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.901903 (E_RNA) where: Base-Base interactions energy: -300.240 where: short stacking energy: -140.834 Base-Backbone interact. energy: -1.823 local terms energy: -172.839134 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -435.279260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.279260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.469292 (E_RNA) where: Base-Base interactions energy: -275.694 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.346 local terms energy: -159.429372 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -404.945161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.945161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.478336 (E_RNA) where: Base-Base interactions energy: -260.608 where: short stacking energy: -109.803 Base-Backbone interact. energy: 0.293 local terms energy: -145.162411 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -417.646621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.646621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.695879 (E_RNA) where: Base-Base interactions energy: -277.908 where: short stacking energy: -111.071 Base-Backbone interact. energy: 0.931 local terms energy: -141.719175 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -404.004675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.004675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.265935 (E_RNA) where: Base-Base interactions energy: -253.065 where: short stacking energy: -96.725 Base-Backbone interact. energy: -1.791 local terms energy: -150.410396 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -626.809199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.809199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.013110 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -188.249 Base-Backbone interact. energy: -0.347 local terms energy: -208.062890 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -619.699679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.699679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.028158 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.324 local terms energy: -199.595245 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -576.993814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331384 (E_RNA) where: Base-Base interactions energy: -379.659 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.379 local terms energy: -197.293549 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -500.768206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.768206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043717 (E_RNA) where: Base-Base interactions energy: -322.891 where: short stacking energy: -136.458 Base-Backbone interact. energy: 0.622 local terms energy: -178.774547 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -474.825375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.825375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.159321 (E_RNA) where: Base-Base interactions energy: -303.763 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.209 local terms energy: -171.187642 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -460.839634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.839634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056198 (E_RNA) where: Base-Base interactions energy: -293.260 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.592 local terms energy: -167.204942 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -453.854237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.854237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.263008 (E_RNA) where: Base-Base interactions energy: -292.545 where: short stacking energy: -130.289 Base-Backbone interact. energy: 0.758 local terms energy: -162.475608 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -413.627255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.627255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.083370 (E_RNA) where: Base-Base interactions energy: -265.087 where: short stacking energy: -113.746 Base-Backbone interact. energy: 0.006 local terms energy: -149.002538 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -408.948266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.948266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.849156 (E_RNA) where: Base-Base interactions energy: -247.914 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.845 local terms energy: -161.090360 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -411.970757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.970757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.148468 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -98.345 Base-Backbone interact. energy: 0.426 local terms energy: -151.986505 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -615.839674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.839674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.563499 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.045 local terms energy: -207.550639 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -615.758104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.758104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.588407 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -166.875 Base-Backbone interact. energy: -1.002 local terms energy: -208.356567 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -566.593675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166799 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -152.522 Base-Backbone interact. energy: 0.304 local terms energy: -181.953058 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -495.575170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.575170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.232110 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.216 local terms energy: -172.977730 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -472.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.493990 (E_RNA) where: Base-Base interactions energy: -297.198 where: short stacking energy: -127.219 Base-Backbone interact. energy: -0.341 local terms energy: -174.955539 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -457.747942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.747942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.026697 (E_RNA) where: Base-Base interactions energy: -293.716 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.761 local terms energy: -163.550175 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -447.177895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.177895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.469111 (E_RNA) where: Base-Base interactions energy: -298.871 where: short stacking energy: -117.409 Base-Backbone interact. energy: -0.357 local terms energy: -148.240556 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -417.186128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.186128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.563274 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.268 local terms energy: -157.676240 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -410.682194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.682194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.135322 (E_RNA) where: Base-Base interactions energy: -265.992 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.999 local terms energy: -144.145005 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -386.461503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.461503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.267466 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.177 local terms energy: -134.955656 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -625.643605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.643605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.626398 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.917 local terms energy: -199.237816 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -581.453488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.453488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336861 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -156.236 Base-Backbone interact. energy: -1.876 local terms energy: -185.870764 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -592.793284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.793284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250741 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.526 local terms energy: -184.803577 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -496.301729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.301729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.662757 (E_RNA) where: Base-Base interactions energy: -318.214 where: short stacking energy: -142.257 Base-Backbone interact. energy: 1.136 local terms energy: -179.584011 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -474.108842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.108842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325488 (E_RNA) where: Base-Base interactions energy: -310.620 where: short stacking energy: -138.861 Base-Backbone interact. energy: -1.617 local terms energy: -162.088507 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -468.770967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.770967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.957224 (E_RNA) where: Base-Base interactions energy: -299.782 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.492 local terms energy: -168.683340 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -450.438667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.438667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.348674 (E_RNA) where: Base-Base interactions energy: -292.425 where: short stacking energy: -119.099 Base-Backbone interact. energy: 0.800 local terms energy: -159.723933 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -416.317381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.317381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.407862 (E_RNA) where: Base-Base interactions energy: -269.364 where: short stacking energy: -101.601 Base-Backbone interact. energy: 0.743 local terms energy: -149.786367 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -395.763952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.763952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.265679 (E_RNA) where: Base-Base interactions energy: -272.817 where: short stacking energy: -107.081 Base-Backbone interact. energy: 1.991 local terms energy: -125.439818 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -381.474644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.474644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.913607 (E_RNA) where: Base-Base interactions energy: -253.768 where: short stacking energy: -100.489 Base-Backbone interact. energy: -0.735 local terms energy: -127.410833 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -626.932543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.589345 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -186.112 Base-Backbone interact. energy: -0.604 local terms energy: -201.184927 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -583.805309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222678 (E_RNA) where: Base-Base interactions energy: -378.382 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.452 local terms energy: -205.388465 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -591.032324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467484 (E_RNA) where: Base-Base interactions energy: -390.212 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.644 local terms energy: -200.611316 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -495.974611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.974611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.204725 (E_RNA) where: Base-Base interactions energy: -322.387 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.398 local terms energy: -173.418949 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -483.514200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.514200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948406 (E_RNA) where: Base-Base interactions energy: -307.243 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.446 local terms energy: -176.258695 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -450.574834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.574834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.915781 (E_RNA) where: Base-Base interactions energy: -298.571 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.440 local terms energy: -151.904753 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -461.540188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.540188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.966572 (E_RNA) where: Base-Base interactions energy: -290.998 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.456 local terms energy: -171.512420 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -410.464618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.464618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.159094 (E_RNA) where: Base-Base interactions energy: -273.298 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.429 local terms energy: -137.431638 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -397.619817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.619817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.227146 (E_RNA) where: Base-Base interactions energy: -263.650 where: short stacking energy: -96.049 Base-Backbone interact. energy: 0.037 local terms energy: -134.613928 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -403.324904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.324904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.542124 (E_RNA) where: Base-Base interactions energy: -268.169 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.736 local terms energy: -135.637376 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -626.908170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.908170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.030219 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -177.180 Base-Backbone interact. energy: -1.663 local terms energy: -207.953142 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -609.055433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.055433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.510703 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -176.653 Base-Backbone interact. energy: -1.388 local terms energy: -210.140573 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -566.132268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059149 (E_RNA) where: Base-Base interactions energy: -367.502 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.290 local terms energy: -199.267184 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -500.980560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.980560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525195 (E_RNA) where: Base-Base interactions energy: -314.198 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.588 local terms energy: -186.738684 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -460.655892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.655892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.224528 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.659 local terms energy: -171.678526 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -465.054736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.054736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.295220 (E_RNA) where: Base-Base interactions energy: -300.164 where: short stacking energy: -118.030 Base-Backbone interact. energy: -0.571 local terms energy: -165.560321 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -434.053910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.053910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.135032 (E_RNA) where: Base-Base interactions energy: -267.651 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.627 local terms energy: -166.857269 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -409.506356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.506356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.884923 (E_RNA) where: Base-Base interactions energy: -256.549 where: short stacking energy: -106.486 Base-Backbone interact. energy: -1.948 local terms energy: -151.387425 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -405.799787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.799787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.255813 (E_RNA) where: Base-Base interactions energy: -259.290 where: short stacking energy: -99.743 Base-Backbone interact. energy: -1.029 local terms energy: -145.937405 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -419.192391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.192391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.549059 (E_RNA) where: Base-Base interactions energy: -272.026 where: short stacking energy: -115.901 Base-Backbone interact. energy: -1.185 local terms energy: -146.337508 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -627.327604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.327604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.474282 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -174.734 Base-Backbone interact. energy: -1.364 local terms energy: -204.848604 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -621.038960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.038960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.897143 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -178.900 Base-Backbone interact. energy: -0.292 local terms energy: -196.579120 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -564.509157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.509157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.118277 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.076 local terms energy: -180.324393 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -484.592524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.592524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.685974 (E_RNA) where: Base-Base interactions energy: -303.567 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.167 local terms energy: -180.951843 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -504.967515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.967515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151623 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.037 local terms energy: -182.636369 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -453.107370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.107370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.647844 (E_RNA) where: Base-Base interactions energy: -287.947 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.759 local terms energy: -164.942224 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -436.234692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.234692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.294794 (E_RNA) where: Base-Base interactions energy: -280.852 where: short stacking energy: -127.253 Base-Backbone interact. energy: 0.462 local terms energy: -155.904795 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -439.588086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.514248 (E_RNA) where: Base-Base interactions energy: -291.905 where: short stacking energy: -119.778 Base-Backbone interact. energy: -1.293 local terms energy: -147.316244 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -422.410768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.410768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.362035 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -113.493 Base-Backbone interact. energy: -1.450 local terms energy: -172.102647 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -392.327221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.327221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.861607 (E_RNA) where: Base-Base interactions energy: -254.673 where: short stacking energy: -103.517 Base-Backbone interact. energy: -0.357 local terms energy: -137.831694 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -641.686313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.686313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.010910 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -179.224 Base-Backbone interact. energy: 1.430 local terms energy: -197.442583 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -608.870179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.016556 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -175.721 Base-Backbone interact. energy: 0.166 local terms energy: -202.382310 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -569.898839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.542241 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -166.164 Base-Backbone interact. energy: 0.607 local terms energy: -198.167613 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -529.336692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.336692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864458 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -158.984 Base-Backbone interact. energy: -1.084 local terms energy: -174.906145 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -458.747118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.747118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086737 (E_RNA) where: Base-Base interactions energy: -297.344 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.571 local terms energy: -161.171620 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -456.591495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.591495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.613703 (E_RNA) where: Base-Base interactions energy: -295.478 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.209 local terms energy: -160.926713 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -462.675518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.675518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.618576 (E_RNA) where: Base-Base interactions energy: -297.461 where: short stacking energy: -126.470 Base-Backbone interact. energy: -0.218 local terms energy: -165.939617 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -440.965855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.965855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.308878 (E_RNA) where: Base-Base interactions energy: -279.922 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.544 local terms energy: -160.843229 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -409.204898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.204898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.391689 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -104.154 Base-Backbone interact. energy: 2.395 local terms energy: -145.784289 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -379.264678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.264678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.174702 (E_RNA) where: Base-Base interactions energy: -243.954 where: short stacking energy: -88.857 Base-Backbone interact. energy: -0.812 local terms energy: -135.408089 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -645.062496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.062496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.028108 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -172.067 Base-Backbone interact. energy: -1.439 local terms energy: -202.956196 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -622.474978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.474978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.730061 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.617 local terms energy: -209.695218 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -579.636923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956063 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.651 local terms energy: -184.670807 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -535.934571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.934571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048576 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.804 local terms energy: -187.648332 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -473.688983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.688983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.078146 (E_RNA) where: Base-Base interactions energy: -295.641 where: short stacking energy: -133.588 Base-Backbone interact. energy: 0.163 local terms energy: -178.600420 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -450.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.579921 (E_RNA) where: Base-Base interactions energy: -273.473 where: short stacking energy: -114.834 Base-Backbone interact. energy: -1.170 local terms energy: -175.937240 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -447.464609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.912078 (E_RNA) where: Base-Base interactions energy: -289.151 where: short stacking energy: -123.025 Base-Backbone interact. energy: 0.466 local terms energy: -159.226608 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -433.636600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.636600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.827318 (E_RNA) where: Base-Base interactions energy: -267.923 where: short stacking energy: -121.066 Base-Backbone interact. energy: 3.708 local terms energy: -170.611956 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -430.379208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.379208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.016123 (E_RNA) where: Base-Base interactions energy: -291.727 where: short stacking energy: -121.254 Base-Backbone interact. energy: 0.009 local terms energy: -139.298510 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -412.631882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.631882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.299638 (E_RNA) where: Base-Base interactions energy: -284.894 where: short stacking energy: -113.718 Base-Backbone interact. energy: -1.392 local terms energy: -127.013505 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -625.074672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.074672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.186299 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.528 local terms energy: -198.341555 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -591.763610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921546 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.581 local terms energy: -194.143480 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -605.087077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.087077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.629610 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -178.828 Base-Backbone interact. energy: -0.100 local terms energy: -186.762142 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -490.539530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.539530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.907290 (E_RNA) where: Base-Base interactions energy: -325.189 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.124 local terms energy: -165.594175 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -514.676756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.342788 (E_RNA) where: Base-Base interactions energy: -344.747 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.402 local terms energy: -170.194229 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -496.332640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.332640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.902874 (E_RNA) where: Base-Base interactions energy: -321.386 where: short stacking energy: -132.717 Base-Backbone interact. energy: -1.058 local terms energy: -175.458178 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -458.028511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.028511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.140266 (E_RNA) where: Base-Base interactions energy: -295.984 where: short stacking energy: -118.578 Base-Backbone interact. energy: -1.893 local terms energy: -160.262637 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -448.431664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.431664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.839512 (E_RNA) where: Base-Base interactions energy: -286.434 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.662 local terms energy: -161.742752 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -417.552509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.552509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.633869 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.329 local terms energy: -149.868847 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -399.825563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.825563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.284205 (E_RNA) where: Base-Base interactions energy: -272.603 where: short stacking energy: -111.237 Base-Backbone interact. energy: -1.480 local terms energy: -127.200714 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -597.609048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.609048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119582 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.445 local terms energy: -204.192504 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -608.320558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.320558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.521151 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -171.382 Base-Backbone interact. energy: 0.687 local terms energy: -182.210655 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.780403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039746 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.446 local terms energy: -197.500558 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -503.661724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.661724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922620 (E_RNA) where: Base-Base interactions energy: -328.738 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.212 local terms energy: -174.972648 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -529.625342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.869593 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.224 local terms energy: -169.256493 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -488.469779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.469779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.615775 (E_RNA) where: Base-Base interactions energy: -316.339 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.595 local terms energy: -171.682223 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -423.410900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.410900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.382028 (E_RNA) where: Base-Base interactions energy: -271.692 where: short stacking energy: -120.840 Base-Backbone interact. energy: 0.182 local terms energy: -154.872318 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -428.599786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.599786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.650637 (E_RNA) where: Base-Base interactions energy: -281.839 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.064 local terms energy: -146.747428 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -420.374354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.374354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.530858 (E_RNA) where: Base-Base interactions energy: -279.780 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.938 local terms energy: -139.811947 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -392.046257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.046257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.725080 (E_RNA) where: Base-Base interactions energy: -256.291 where: short stacking energy: -94.006 Base-Backbone interact. energy: 0.409 local terms energy: -136.842306 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -613.450288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.450288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.581990 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -176.901 Base-Backbone interact. energy: -0.557 local terms energy: -206.090145 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -623.355396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.355396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.795299 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -177.146 Base-Backbone interact. energy: 0.263 local terms energy: -198.393975 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -594.115171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378117 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -169.214 Base-Backbone interact. energy: 0.619 local terms energy: -194.892457 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -547.578185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.934609 (E_RNA) where: Base-Base interactions energy: -364.091 where: short stacking energy: -164.495 Base-Backbone interact. energy: 0.510 local terms energy: -184.353689 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -482.146813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.146813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.489445 (E_RNA) where: Base-Base interactions energy: -317.598 where: short stacking energy: -124.419 Base-Backbone interact. energy: 0.479 local terms energy: -165.370779 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -482.262556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.796298 (E_RNA) where: Base-Base interactions energy: -322.404 where: short stacking energy: -125.575 Base-Backbone interact. energy: 2.032 local terms energy: -163.424523 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -447.207306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.207306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.628063 (E_RNA) where: Base-Base interactions energy: -284.025 where: short stacking energy: -126.438 Base-Backbone interact. energy: 1.607 local terms energy: -165.210538 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -467.073839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.073839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.582660 (E_RNA) where: Base-Base interactions energy: -319.161 where: short stacking energy: -124.991 Base-Backbone interact. energy: -1.368 local terms energy: -148.053150 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -408.289130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.289130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.651177 (E_RNA) where: Base-Base interactions energy: -261.281 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.414 local terms energy: -146.956477 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -396.006129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.006129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.487668 (E_RNA) where: Base-Base interactions energy: -266.394 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.479 local terms energy: -129.614482 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -622.002320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.002320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.336117 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -184.389 Base-Backbone interact. energy: -0.410 local terms energy: -188.560977 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -609.270212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.673587 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.573 local terms energy: -195.530082 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -592.623404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917326 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -160.061 Base-Backbone interact. energy: 1.851 local terms energy: -205.171632 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -55.977 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -535.933505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355629 (E_RNA) where: Base-Base interactions energy: -349.122 where: short stacking energy: -151.184 Base-Backbone interact. energy: 1.546 local terms energy: -188.780229 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -476.319722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.319722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.150136 (E_RNA) where: Base-Base interactions energy: -302.858 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.413 local terms energy: -173.879360 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -491.087063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.087063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.399824 (E_RNA) where: Base-Base interactions energy: -327.097 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.938 local terms energy: -163.365011 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -446.066810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.066810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.934113 (E_RNA) where: Base-Base interactions energy: -288.138 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.493 local terms energy: -158.303129 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -450.433914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.433914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.502478 (E_RNA) where: Base-Base interactions energy: -309.708 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.488 local terms energy: -140.306311 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -415.954791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.954791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.324805 (E_RNA) where: Base-Base interactions energy: -271.871 where: short stacking energy: -117.032 Base-Backbone interact. energy: -0.152 local terms energy: -144.301986 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -382.006701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.006701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.022467 (E_RNA) where: Base-Base interactions energy: -246.999 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.859 local terms energy: -136.164276 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -639.766293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.766293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.439234 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -168.606 Base-Backbone interact. energy: -1.567 local terms energy: -218.397705 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -605.478929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133493 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.382 local terms energy: -202.029457 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -606.705522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.705522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.035162 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.548 local terms energy: -196.480905 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -556.181268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.726751 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.670 local terms energy: -182.421027 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -477.440975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.440975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.001857 (E_RNA) where: Base-Base interactions energy: -300.463 where: short stacking energy: -128.824 Base-Backbone interact. energy: 0.228 local terms energy: -177.766328 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -472.847233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.847233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.316349 (E_RNA) where: Base-Base interactions energy: -303.671 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.233 local terms energy: -169.412700 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -449.663004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.663004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.708879 (E_RNA) where: Base-Base interactions energy: -278.963 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.373 local terms energy: -171.373235 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -443.214358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.214358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.421890 (E_RNA) where: Base-Base interactions energy: -300.103 where: short stacking energy: -105.850 Base-Backbone interact. energy: 1.165 local terms energy: -144.482922 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -410.602086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.602086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.918960 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -118.379 Base-Backbone interact. energy: 0.171 local terms energy: -146.992035 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -397.198079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.198079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.183128 (E_RNA) where: Base-Base interactions energy: -263.679 where: short stacking energy: -97.379 Base-Backbone interact. energy: 0.090 local terms energy: -134.593845 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -636.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.341389 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -167.389 Base-Backbone interact. energy: 0.216 local terms energy: -201.738982 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -607.534749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.534749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.915270 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.515 local terms energy: -204.404873 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -602.674312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.674312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071110 (E_RNA) where: Base-Base interactions energy: -417.314 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.416 local terms energy: -185.341296 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -557.862232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690188 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -151.959 Base-Backbone interact. energy: -2.180 local terms energy: -188.023206 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -489.455692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.455692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.658668 (E_RNA) where: Base-Base interactions energy: -310.314 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.266 local terms energy: -179.078933 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -474.865532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.865532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.069221 (E_RNA) where: Base-Base interactions energy: -317.643 where: short stacking energy: -133.351 Base-Backbone interact. energy: -0.366 local terms energy: -157.060893 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -450.355031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.355031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.839169 (E_RNA) where: Base-Base interactions energy: -294.219 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.383 local terms energy: -156.237153 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -438.738450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.738450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.265311 (E_RNA) where: Base-Base interactions energy: -286.114 where: short stacking energy: -118.797 Base-Backbone interact. energy: -1.188 local terms energy: -151.963161 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -413.998617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.998617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.553701 (E_RNA) where: Base-Base interactions energy: -282.798 where: short stacking energy: -118.802 Base-Backbone interact. energy: -0.533 local terms energy: -131.222445 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -389.221051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.221051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.672418 (E_RNA) where: Base-Base interactions energy: -252.124 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.345 local terms energy: -137.203210 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -624.322753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.322753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.462399 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.559 local terms energy: -205.720265 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -599.872932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670999 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -151.943 Base-Backbone interact. energy: -2.166 local terms energy: -191.158696 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -597.939253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636388 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.154 local terms energy: -191.126999 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -567.239234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.239234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.133783 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.348 local terms energy: -204.634390 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -466.880676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.880676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.488686 (E_RNA) where: Base-Base interactions energy: -303.326 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.233 local terms energy: -163.929600 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -464.421830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.421830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.955481 (E_RNA) where: Base-Base interactions energy: -312.376 where: short stacking energy: -132.043 Base-Backbone interact. energy: 0.075 local terms energy: -152.653882 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -447.214879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.214879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.194429 (E_RNA) where: Base-Base interactions energy: -292.701 where: short stacking energy: -135.743 Base-Backbone interact. energy: -1.277 local terms energy: -159.216725 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -435.721208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.721208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.937303 (E_RNA) where: Base-Base interactions energy: -269.687 where: short stacking energy: -104.842 Base-Backbone interact. energy: 0.027 local terms energy: -167.276636 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -383.729990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.311986 (E_RNA) where: Base-Base interactions energy: -253.154 where: short stacking energy: -106.118 Base-Backbone interact. energy: 0.757 local terms energy: -131.914708 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -358.849041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.849041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.527714 (E_RNA) where: Base-Base interactions energy: -227.626 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.555 local terms energy: -133.346971 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -624.182997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.182997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693758 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -175.767 Base-Backbone interact. energy: 0.161 local terms energy: -201.613208 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -585.890557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680887 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.724 local terms energy: -193.541167 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -598.703622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267920 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.432 local terms energy: -200.481161 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -551.720555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819550 (E_RNA) where: Base-Base interactions energy: -355.658 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.314 local terms energy: -195.847281 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -485.360971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.360971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.743949 (E_RNA) where: Base-Base interactions energy: -318.882 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.220 local terms energy: -166.642394 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -467.636430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.636430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.256031 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.383 local terms energy: -162.463539 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -457.220413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.220413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.802760 (E_RNA) where: Base-Base interactions energy: -297.669 where: short stacking energy: -117.304 Base-Backbone interact. energy: 0.836 local terms energy: -160.969201 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -402.382462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.382462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.760313 (E_RNA) where: Base-Base interactions energy: -249.396 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.457 local terms energy: -152.908045 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -410.205137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.205137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.504214 (E_RNA) where: Base-Base interactions energy: -270.940 where: short stacking energy: -115.073 Base-Backbone interact. energy: 2.128 local terms energy: -141.691731 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -349.313079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.313079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.845917 (E_RNA) where: Base-Base interactions energy: -220.059 where: short stacking energy: -87.549 Base-Backbone interact. energy: 1.686 local terms energy: -135.473685 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -643.002008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.002008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.610265 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -163.280 Base-Backbone interact. energy: 1.801 local terms energy: -200.598425 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -591.142187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041296 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.188 local terms energy: -200.002796 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -584.328894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.328894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162381 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.276 local terms energy: -189.562549 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -531.987146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.987146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.339040 (E_RNA) where: Base-Base interactions energy: -354.176 where: short stacking energy: -147.710 Base-Backbone interact. energy: -1.458 local terms energy: -176.704769 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -465.947694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.947694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.612255 (E_RNA) where: Base-Base interactions energy: -304.116 where: short stacking energy: -133.709 Base-Backbone interact. energy: -0.967 local terms energy: -161.529471 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -492.857255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029103 (E_RNA) where: Base-Base interactions energy: -322.884 where: short stacking energy: -119.660 Base-Backbone interact. energy: 1.237 local terms energy: -172.382709 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -432.770260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.770260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.751920 (E_RNA) where: Base-Base interactions energy: -287.844 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.439 local terms energy: -145.468736 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -443.300402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.300402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.476537 (E_RNA) where: Base-Base interactions energy: -274.183 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.589 local terms energy: -168.704083 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -410.496860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.496860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.227174 (E_RNA) where: Base-Base interactions energy: -259.754 where: short stacking energy: -108.424 Base-Backbone interact. energy: 1.170 local terms energy: -152.642384 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -356.298465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.298465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.330403 (E_RNA) where: Base-Base interactions energy: -219.443 where: short stacking energy: -79.647 Base-Backbone interact. energy: 0.245 local terms energy: -138.131836 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -629.340221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.340221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.767616 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -171.554 Base-Backbone interact. energy: 0.147 local terms energy: -199.630496 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -586.842141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.308962 (E_RNA) where: Base-Base interactions energy: -394.270 where: short stacking energy: -161.263 Base-Backbone interact. energy: 0.714 local terms energy: -193.752752 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -589.893799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698912 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -161.981 Base-Backbone interact. energy: -1.107 local terms energy: -193.016816 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -538.543496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.543496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605079 (E_RNA) where: Base-Base interactions energy: -365.995 where: short stacking energy: -134.232 Base-Backbone interact. energy: -2.639 local terms energy: -169.971080 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -509.752118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.752118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.357931 (E_RNA) where: Base-Base interactions energy: -328.856 where: short stacking energy: -128.146 Base-Backbone interact. energy: 1.345 local terms energy: -182.847169 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -450.058178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.058178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.479291 (E_RNA) where: Base-Base interactions energy: -313.561 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.321 local terms energy: -136.597213 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -446.573838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.573838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.261676 (E_RNA) where: Base-Base interactions energy: -288.854 where: short stacking energy: -124.407 Base-Backbone interact. energy: 2.837 local terms energy: -162.245079 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -426.464926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.464926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.763270 (E_RNA) where: Base-Base interactions energy: -271.090 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.400 local terms energy: -155.273792 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -410.700290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.700290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.098801 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.133 local terms energy: -153.006883 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -348.073610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.073610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.425333 (E_RNA) where: Base-Base interactions energy: -217.426 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.842 local terms energy: -135.157253 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -634.180821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.180821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.444550 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -175.205 Base-Backbone interact. energy: 0.427 local terms energy: -209.025659 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -576.413502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.413502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040302 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -154.587 Base-Backbone interact. energy: -1.158 local terms energy: -195.326547 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -579.428076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.428076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184069 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.310 local terms energy: -192.193035 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -563.931764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.931764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350181 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.986 local terms energy: -178.783187 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -523.721650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.721650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.964473 (E_RNA) where: Base-Base interactions energy: -350.192 where: short stacking energy: -146.876 Base-Backbone interact. energy: -1.840 local terms energy: -171.932039 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -450.890594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.890594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.262196 (E_RNA) where: Base-Base interactions energy: -286.449 where: short stacking energy: -121.512 Base-Backbone interact. energy: -0.136 local terms energy: -164.676720 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -464.141969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.141969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352793 (E_RNA) where: Base-Base interactions energy: -303.390 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.344 local terms energy: -161.618255 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -440.330012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.330012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.225707 (E_RNA) where: Base-Base interactions energy: -288.662 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.559 local terms energy: -152.004181 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -430.553429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.553429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.619381 (E_RNA) where: Base-Base interactions energy: -264.747 where: short stacking energy: -118.067 Base-Backbone interact. energy: 0.812 local terms energy: -167.684100 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -372.743897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.743897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.524709 (E_RNA) where: Base-Base interactions energy: -228.175 where: short stacking energy: -98.772 Base-Backbone interact. energy: -1.621 local terms energy: -150.727797 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -625.221903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.221903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.250881 (E_RNA) where: Base-Base interactions energy: -418.100 where: short stacking energy: -178.357 Base-Backbone interact. energy: -0.820 local terms energy: -207.330316 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -596.753132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.753132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.348135 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.643 local terms energy: -194.135574 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -567.762184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.762184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364673 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.343 local terms energy: -185.108430 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -551.194841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681309 (E_RNA) where: Base-Base interactions energy: -363.725 where: short stacking energy: -153.876 Base-Backbone interact. energy: 2.740 local terms energy: -190.695487 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -461.335380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.335380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.023982 (E_RNA) where: Base-Base interactions energy: -280.767 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.180 local terms energy: -181.077877 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -501.287953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.287953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.491496 (E_RNA) where: Base-Base interactions energy: -314.493 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.299 local terms energy: -187.700085 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -411.755186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.755186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.403931 (E_RNA) where: Base-Base interactions energy: -276.293 where: short stacking energy: -114.275 Base-Backbone interact. energy: 0.905 local terms energy: -137.015932 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -430.835726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.835726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.073089 (E_RNA) where: Base-Base interactions energy: -278.544 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.186 local terms energy: -152.342541 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -415.222550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.222550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623011 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -111.664 Base-Backbone interact. energy: -1.074 local terms energy: -149.527262 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -359.545851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.545851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.121374 (E_RNA) where: Base-Base interactions energy: -231.106 where: short stacking energy: -92.858 Base-Backbone interact. energy: -0.322 local terms energy: -128.693346 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -634.270954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.270954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.301893 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.517 local terms energy: -198.442670 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -604.857336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064616 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -162.337 Base-Backbone interact. energy: 0.061 local terms energy: -193.004251 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -581.850928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.850928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869655 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.347 local terms energy: -182.673993 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -556.837211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077737 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.809 local terms energy: -184.401632 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -480.690255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.690255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839084 (E_RNA) where: Base-Base interactions energy: -296.849 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.134 local terms energy: -183.855980 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -465.686414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.686414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.985165 (E_RNA) where: Base-Base interactions energy: -290.398 where: short stacking energy: -131.033 Base-Backbone interact. energy: -1.134 local terms energy: -174.453420 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -435.941046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.941046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.524460 (E_RNA) where: Base-Base interactions energy: -284.632 where: short stacking energy: -123.082 Base-Backbone interact. energy: -0.096 local terms energy: -151.797077 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -431.272116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.272116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.655239 (E_RNA) where: Base-Base interactions energy: -288.524 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.456 local terms energy: -142.674874 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -434.522002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.522002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.273159 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.331 local terms energy: -168.090132 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -402.563818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.563818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.033287 (E_RNA) where: Base-Base interactions energy: -258.728 where: short stacking energy: -106.467 Base-Backbone interact. energy: -0.759 local terms energy: -143.546144 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -614.788193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.788193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986773 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -170.397 Base-Backbone interact. energy: 0.721 local terms energy: -196.193096 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -616.557321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.557321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.238683 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -175.764 Base-Backbone interact. energy: -1.145 local terms energy: -189.755329 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -585.201784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.581145 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.801 local terms energy: -187.168931 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -557.254316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.254316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662187 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.036 local terms energy: -187.157036 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -489.168689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.168689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.550777 (E_RNA) where: Base-Base interactions energy: -306.725 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.232 local terms energy: -182.593331 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -434.333219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.333219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.707334 (E_RNA) where: Base-Base interactions energy: -290.271 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.608 local terms energy: -143.828123 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -440.579686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.579686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.503639 (E_RNA) where: Base-Base interactions energy: -285.484 where: short stacking energy: -132.770 Base-Backbone interact. energy: -0.293 local terms energy: -155.726439 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -430.521343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.521343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.638462 (E_RNA) where: Base-Base interactions energy: -281.950 where: short stacking energy: -118.710 Base-Backbone interact. energy: -0.462 local terms energy: -148.226634 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -420.681871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.681871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.702023 (E_RNA) where: Base-Base interactions energy: -285.014 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.012 local terms energy: -136.676352 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -352.748870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.748870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968863 (E_RNA) where: Base-Base interactions energy: -216.715 where: short stacking energy: -96.242 Base-Backbone interact. energy: -1.454 local terms energy: -138.800069 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.105892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.105892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413899 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -180.713 Base-Backbone interact. energy: -0.691 local terms energy: -202.274635 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -603.700827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.700827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801663 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -164.609 Base-Backbone interact. energy: -1.310 local terms energy: -186.955533 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -572.885204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.494027 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -177.138 Base-Backbone interact. energy: -1.483 local terms energy: -181.705963 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -534.070968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.070968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665616 (E_RNA) where: Base-Base interactions energy: -355.368 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.954 local terms energy: -178.343604 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -460.477246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.477246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.020199 (E_RNA) where: Base-Base interactions energy: -306.577 where: short stacking energy: -116.671 Base-Backbone interact. energy: -0.344 local terms energy: -154.099342 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -446.184924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.184924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.491591 (E_RNA) where: Base-Base interactions energy: -288.340 where: short stacking energy: -123.137 Base-Backbone interact. energy: -1.517 local terms energy: -156.634690 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -463.920901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.655142 (E_RNA) where: Base-Base interactions energy: -296.149 where: short stacking energy: -129.370 Base-Backbone interact. energy: -0.271 local terms energy: -168.235097 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -423.258897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.258897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.457500 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -98.985 Base-Backbone interact. energy: 2.059 local terms energy: -144.096396 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -418.992815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.992815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.618245 (E_RNA) where: Base-Base interactions energy: -273.873 where: short stacking energy: -129.059 Base-Backbone interact. energy: 0.377 local terms energy: -146.122280 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -355.471056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.471056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.733727 (E_RNA) where: Base-Base interactions energy: -210.664 where: short stacking energy: -99.094 Base-Backbone interact. energy: 1.563 local terms energy: -150.631849 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -617.987498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.987498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.577118 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -181.923 Base-Backbone interact. energy: -0.020 local terms energy: -202.295127 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -599.471238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682303 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -154.294 Base-Backbone interact. energy: -1.282 local terms energy: -204.401672 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -568.432522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005190 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.261 local terms energy: -193.602376 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -536.071004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.161301 (E_RNA) where: Base-Base interactions energy: -334.447 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.784 local terms energy: -200.929772 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -488.455689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.455689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.722987 (E_RNA) where: Base-Base interactions energy: -303.198 where: short stacking energy: -135.563 Base-Backbone interact. energy: 1.188 local terms energy: -186.712866 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -452.935030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.935030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.159808 (E_RNA) where: Base-Base interactions energy: -303.664 where: short stacking energy: -114.780 Base-Backbone interact. energy: 3.255 local terms energy: -153.750389 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -442.201451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.201451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.772131 (E_RNA) where: Base-Base interactions energy: -295.725 where: short stacking energy: -125.587 Base-Backbone interact. energy: -1.164 local terms energy: -145.883445 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -447.430950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.430950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.844019 (E_RNA) where: Base-Base interactions energy: -292.528 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.834 local terms energy: -154.482578 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -393.317442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.317442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.854619 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -94.182 Base-Backbone interact. energy: 4.911 local terms energy: -151.356274 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -328.662431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.662431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.798690 (E_RNA) where: Base-Base interactions energy: -192.975 where: short stacking energy: -74.743 Base-Backbone interact. energy: -0.774 local terms energy: -140.050258 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -610.804638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.804638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.065302 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -176.321 Base-Backbone interact. energy: -0.376 local terms energy: -200.760985 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -591.468199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717816 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -157.333 Base-Backbone interact. energy: 0.011 local terms energy: -188.418961 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -578.890599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358854 (E_RNA) where: Base-Base interactions energy: -394.293 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.183 local terms energy: -184.882257 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -537.397181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.397181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.951613 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.267 local terms energy: -174.845557 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -472.556912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.556912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998301 (E_RNA) where: Base-Base interactions energy: -305.204 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.652 local terms energy: -167.142400 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -470.037521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.037521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.157382 (E_RNA) where: Base-Base interactions energy: -301.770 where: short stacking energy: -130.044 Base-Backbone interact. energy: 1.203 local terms energy: -169.590395 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -469.794608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.794608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.965077 (E_RNA) where: Base-Base interactions energy: -309.476 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.628 local terms energy: -160.861993 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -397.450642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.450642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.340884 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -110.148 Base-Backbone interact. energy: -1.161 local terms energy: -132.028612 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -407.430462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.430462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.976260 (E_RNA) where: Base-Base interactions energy: -270.663 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.571 local terms energy: -136.741885 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -376.514701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.514701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.080734 (E_RNA) where: Base-Base interactions energy: -240.256 where: short stacking energy: -95.182 Base-Backbone interact. energy: 0.147 local terms energy: -136.971317 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -613.151230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.151230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.656593 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -169.669 Base-Backbone interact. energy: -2.719 local terms energy: -202.402295 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -583.686883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128879 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.855 local terms energy: -179.143513 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -557.592290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784489 (E_RNA) where: Base-Base interactions energy: -368.246 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.748 local terms energy: -188.790633 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -562.778465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.246926 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.351 local terms energy: -184.271836 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -504.925999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.925999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425583 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -142.542 Base-Backbone interact. energy: -2.027 local terms energy: -176.474467 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -476.188915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.480339 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.155 local terms energy: -176.472345 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -418.371355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.371355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.803338 (E_RNA) where: Base-Base interactions energy: -270.838 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.476 local terms energy: -147.489395 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -439.035384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.035384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.413220 (E_RNA) where: Base-Base interactions energy: -275.954 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.134 local terms energy: -164.325027 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -410.981980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.981980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.123229 (E_RNA) where: Base-Base interactions energy: -263.239 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.513 local terms energy: -148.370965 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -383.072205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.072205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.228513 (E_RNA) where: Base-Base interactions energy: -256.060 where: short stacking energy: -110.207 Base-Backbone interact. energy: -0.256 local terms energy: -127.912808 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -612.638700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.638700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.384374 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.527 local terms energy: -209.293496 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -573.178454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.178454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098111 (E_RNA) where: Base-Base interactions energy: -383.610 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.255 local terms energy: -190.233401 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -575.222641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.222641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311953 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.156 local terms energy: -189.890115 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -550.181878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478762 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.398 local terms energy: -175.302394 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -482.778708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.778708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.150544 (E_RNA) where: Base-Base interactions energy: -306.132 where: short stacking energy: -136.885 Base-Backbone interact. energy: -1.815 local terms energy: -175.203633 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -454.145812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.145812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694892 (E_RNA) where: Base-Base interactions energy: -299.085 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.453 local terms energy: -157.156239 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -432.543970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.543970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.581344 (E_RNA) where: Base-Base interactions energy: -275.833 where: short stacking energy: -121.784 Base-Backbone interact. energy: -0.626 local terms energy: -156.122629 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -424.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.461096 (E_RNA) where: Base-Base interactions energy: -274.252 where: short stacking energy: -120.800 Base-Backbone interact. energy: -0.344 local terms energy: -150.864975 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -388.287746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.287746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.707651 (E_RNA) where: Base-Base interactions energy: -250.893 where: short stacking energy: -103.649 Base-Backbone interact. energy: -0.372 local terms energy: -138.442210 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -381.699750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.699750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.882868 (E_RNA) where: Base-Base interactions energy: -246.742 where: short stacking energy: -89.179 Base-Backbone interact. energy: -1.275 local terms energy: -134.865575 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -605.146086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.146086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.454196 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -177.225 Base-Backbone interact. energy: 0.967 local terms energy: -194.955170 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -608.891166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.061783 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -173.448 Base-Backbone interact. energy: 0.323 local terms energy: -198.170874 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -591.082580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053577 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.983 local terms energy: -184.908257 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -530.874186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.874186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.315393 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -148.632 Base-Backbone interact. energy: 1.546 local terms energy: -178.386851 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -474.806774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.806774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098250 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -140.310 Base-Backbone interact. energy: 1.368 local terms energy: -160.217766 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -470.395878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.395878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964318 (E_RNA) where: Base-Base interactions energy: -304.473 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.257 local terms energy: -166.234119 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -463.498298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.498298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.676054 (E_RNA) where: Base-Base interactions energy: -295.970 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.037 local terms energy: -167.669777 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -407.983435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.983435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.562148 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -112.756 Base-Backbone interact. energy: 0.014 local terms energy: -139.729337 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -382.424607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.424607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.197083 (E_RNA) where: Base-Base interactions energy: -252.778 where: short stacking energy: -97.902 Base-Backbone interact. energy: -1.354 local terms energy: -129.065051 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -402.658378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.658378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.214362 (E_RNA) where: Base-Base interactions energy: -259.211 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.633 local terms energy: -143.370220 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -602.523891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340863 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.593 local terms energy: -194.150220 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997889 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -175.604 Base-Backbone interact. energy: -2.567 local terms energy: -197.141228 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -592.564567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063575 (E_RNA) where: Base-Base interactions energy: -395.054 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.740 local terms energy: -197.269790 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -539.644747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.644747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.734847 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -176.302 Base-Backbone interact. energy: -0.139 local terms energy: -175.537099 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -470.952215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.952215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.842106 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -128.125 Base-Backbone interact. energy: 0.969 local terms energy: -173.404323 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -448.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.524660 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -134.594 Base-Backbone interact. energy: 2.081 local terms energy: -145.267415 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -435.904219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.904219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.381991 (E_RNA) where: Base-Base interactions energy: -286.470 where: short stacking energy: -127.014 Base-Backbone interact. energy: -0.282 local terms energy: -149.630090 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -436.051462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.051462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.417222 (E_RNA) where: Base-Base interactions energy: -286.365 where: short stacking energy: -126.037 Base-Backbone interact. energy: -0.310 local terms energy: -149.742098 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -397.586627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.586627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.532144 (E_RNA) where: Base-Base interactions energy: -242.324 where: short stacking energy: -98.073 Base-Backbone interact. energy: -0.541 local terms energy: -155.667037 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -384.227257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.227257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.771574 (E_RNA) where: Base-Base interactions energy: -270.383 where: short stacking energy: -112.826 Base-Backbone interact. energy: -1.351 local terms energy: -113.038062 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -640.119471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.119471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.960715 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -181.445 Base-Backbone interact. energy: -1.990 local terms energy: -201.740366 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -581.388416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960242 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.280 local terms energy: -203.686324 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -569.774076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.200782 (E_RNA) where: Base-Base interactions energy: -386.520 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.701 local terms energy: -182.979345 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -536.265070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708113 (E_RNA) where: Base-Base interactions energy: -349.205 where: short stacking energy: -144.332 Base-Backbone interact. energy: 0.178 local terms energy: -187.681629 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -468.138846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.138846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.480673 (E_RNA) where: Base-Base interactions energy: -302.539 where: short stacking energy: -125.369 Base-Backbone interact. energy: 2.500 local terms energy: -168.442089 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -462.978442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.978442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.397147 (E_RNA) where: Base-Base interactions energy: -302.508 where: short stacking energy: -133.952 Base-Backbone interact. energy: -0.427 local terms energy: -160.461943 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -447.464496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.227958 (E_RNA) where: Base-Base interactions energy: -281.068 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.540 local terms energy: -166.620168 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -440.328790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.328790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.739847 (E_RNA) where: Base-Base interactions energy: -286.429 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.057 local terms energy: -154.254119 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -396.888412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.888412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.405454 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.705 local terms energy: -138.140919 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -383.231791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.231791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.242699 (E_RNA) where: Base-Base interactions energy: -253.141 where: short stacking energy: -92.560 Base-Backbone interact. energy: -1.344 local terms energy: -129.757775 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.580329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019714 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -162.553 Base-Backbone interact. energy: -1.870 local terms energy: -188.943613 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.317228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.176099 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.442 local terms energy: -209.301355 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -579.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623293 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.395 local terms energy: -193.209969 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -544.732561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539054 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.826 local terms energy: -181.256764 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -467.805085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.805085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.820977 (E_RNA) where: Base-Base interactions energy: -313.083 where: short stacking energy: -124.133 Base-Backbone interact. energy: -1.076 local terms energy: -154.662479 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -469.503894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.503894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.301174 (E_RNA) where: Base-Base interactions energy: -307.219 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.287 local terms energy: -162.795460 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -434.860319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.860319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.552057 (E_RNA) where: Base-Base interactions energy: -285.496 where: short stacking energy: -128.134 Base-Backbone interact. energy: 0.687 local terms energy: -150.743467 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -441.513648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.513648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.134827 (E_RNA) where: Base-Base interactions energy: -286.493 where: short stacking energy: -118.129 Base-Backbone interact. energy: 2.736 local terms energy: -158.378587 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -423.531335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.531335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.081155 (E_RNA) where: Base-Base interactions energy: -273.448 where: short stacking energy: -127.041 Base-Backbone interact. energy: 0.871 local terms energy: -151.503588 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -366.835981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.835981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.857513 (E_RNA) where: Base-Base interactions energy: -233.437 where: short stacking energy: -104.669 Base-Backbone interact. energy: -1.857 local terms energy: -133.563246 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.640189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.851892 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -175.051 Base-Backbone interact. energy: 1.771 local terms energy: -187.724554 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -583.308323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.308323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440594 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -160.621 Base-Backbone interact. energy: 1.382 local terms energy: -197.936697 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -548.963216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.963216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230428 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -134.137 Base-Backbone interact. energy: -1.375 local terms energy: -181.005036 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -586.489874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.489874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.814689 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -165.520 Base-Backbone interact. energy: 0.886 local terms energy: -194.229003 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -488.134280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.134280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435615 (E_RNA) where: Base-Base interactions energy: -326.173 where: short stacking energy: -137.469 Base-Backbone interact. energy: -1.694 local terms energy: -160.569082 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -458.478782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.969623 (E_RNA) where: Base-Base interactions energy: -275.671 where: short stacking energy: -107.959 Base-Backbone interact. energy: -1.732 local terms energy: -181.566443 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -441.112583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.112583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.855568 (E_RNA) where: Base-Base interactions energy: -283.278 where: short stacking energy: -119.733 Base-Backbone interact. energy: 0.668 local terms energy: -160.245563 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -429.790345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.790345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.581009 (E_RNA) where: Base-Base interactions energy: -276.924 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.184 local terms energy: -153.473470 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -375.351154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.351154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.744345 (E_RNA) where: Base-Base interactions energy: -244.804 where: short stacking energy: -107.347 Base-Backbone interact. energy: -1.126 local terms energy: -137.814680 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -403.390960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.390960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.288054 (E_RNA) where: Base-Base interactions energy: -255.655 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.246 local terms energy: -148.387059 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -608.412342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.412342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509565 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -152.828 Base-Backbone interact. energy: 3.542 local terms energy: -198.722708 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -594.761976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948434 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -176.743 Base-Backbone interact. energy: 1.845 local terms energy: -197.399494 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -558.841003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.841003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170707 (E_RNA) where: Base-Base interactions energy: -375.817 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.069 local terms energy: -184.284506 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.864193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628902 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -166.482 Base-Backbone interact. energy: 3.568 local terms energy: -184.819482 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -488.417494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.417494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994370 (E_RNA) where: Base-Base interactions energy: -304.681 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.202 local terms energy: -184.111591 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -452.492679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.492679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.238775 (E_RNA) where: Base-Base interactions energy: -304.822 where: short stacking energy: -127.970 Base-Backbone interact. energy: 0.793 local terms energy: -149.209203 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -485.540505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.540505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280806 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.427 local terms energy: -171.248057 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -417.180472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.180472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.271477 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -121.720 Base-Backbone interact. energy: -1.337 local terms energy: -146.038660 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -345.214127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.214127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.614066 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.532 local terms energy: -142.155027 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -377.060483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.060483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.459068 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -95.688 Base-Backbone interact. energy: -1.152 local terms energy: -139.888438 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.503099 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.328 local terms energy: -204.209024 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -596.943826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575715 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -155.847 Base-Backbone interact. energy: -2.855 local terms energy: -182.180579 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -589.554505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717048 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.210 local terms energy: -189.170171 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -541.710293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.710293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711964 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -141.197 Base-Backbone interact. energy: -1.829 local terms energy: -184.449963 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -474.869595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.869595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.840258 (E_RNA) where: Base-Base interactions energy: -308.294 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.841 local terms energy: -166.705178 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -472.987829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.987829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.489198 (E_RNA) where: Base-Base interactions energy: -302.616 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.395 local terms energy: -170.478083 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -465.909991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.909991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.490364 (E_RNA) where: Base-Base interactions energy: -292.306 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.306 local terms energy: -173.878495 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -422.876253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.876253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.534126 (E_RNA) where: Base-Base interactions energy: -275.686 where: short stacking energy: -104.294 Base-Backbone interact. energy: 1.677 local terms energy: -149.524249 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -411.335513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.335513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.942214 (E_RNA) where: Base-Base interactions energy: -260.688 where: short stacking energy: -109.813 Base-Backbone interact. energy: 0.696 local terms energy: -151.950436 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -384.630378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.630378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.110865 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.081 local terms energy: -125.644854 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -597.864098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.864098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.690291 (E_RNA) where: Base-Base interactions energy: -399.141 where: short stacking energy: -182.120 Base-Backbone interact. energy: -0.116 local terms energy: -199.433313 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -576.267294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592770 (E_RNA) where: Base-Base interactions energy: -385.491 where: short stacking energy: -154.299 Base-Backbone interact. energy: -1.425 local terms energy: -189.676347 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -603.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803271 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.282 local terms energy: -183.469762 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -537.419596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494632 (E_RNA) where: Base-Base interactions energy: -361.838 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.455 local terms energy: -175.201913 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -486.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.033009 (E_RNA) where: Base-Base interactions energy: -342.905 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.753 local terms energy: -143.374909 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -478.727379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.727379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.641773 (E_RNA) where: Base-Base interactions energy: -309.920 where: short stacking energy: -131.488 Base-Backbone interact. energy: 0.045 local terms energy: -169.766765 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -461.133509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.133509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.250709 (E_RNA) where: Base-Base interactions energy: -283.640 where: short stacking energy: -129.006 Base-Backbone interact. energy: 2.577 local terms energy: -180.187853 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -421.536507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.869735 (E_RNA) where: Base-Base interactions energy: -274.442 where: short stacking energy: -107.099 Base-Backbone interact. energy: 1.536 local terms energy: -148.963015 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -409.499873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.499873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.149053 (E_RNA) where: Base-Base interactions energy: -259.416 where: short stacking energy: -103.702 Base-Backbone interact. energy: 0.284 local terms energy: -151.017537 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -388.054993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.054993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.409768 (E_RNA) where: Base-Base interactions energy: -237.788 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.768 local terms energy: -152.853829 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -595.492090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628107 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -166.706 Base-Backbone interact. energy: 0.138 local terms energy: -199.982560 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -576.101095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.101095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723638 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.654 local terms energy: -192.791493 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -588.684101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.684101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803219 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.713 local terms energy: -197.658105 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -535.097539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.450473 (E_RNA) where: Base-Base interactions energy: -348.183 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.159 local terms energy: -187.108472 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -469.118245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.801321 (E_RNA) where: Base-Base interactions energy: -293.698 where: short stacking energy: -121.680 Base-Backbone interact. energy: -1.346 local terms energy: -174.757818 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -473.963001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619476 (E_RNA) where: Base-Base interactions energy: -323.490 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.270 local terms energy: -150.859663 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -464.577874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.577874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.056735 (E_RNA) where: Base-Base interactions energy: -304.088 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.305 local terms energy: -160.664109 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -402.187777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.187777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.828508 (E_RNA) where: Base-Base interactions energy: -256.799 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.334 local terms energy: -145.696003 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -388.088389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.088389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.278573 (E_RNA) where: Base-Base interactions energy: -261.665 where: short stacking energy: -106.009 Base-Backbone interact. energy: 0.218 local terms energy: -126.831664 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -401.640646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.640646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.812859 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -92.855 Base-Backbone interact. energy: 0.744 local terms energy: -166.753835 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -605.829504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.397146 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -177.547 Base-Backbone interact. energy: 0.329 local terms energy: -191.344582 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -594.640792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476347 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.325 local terms energy: -193.395288 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -586.217766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083315 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.097 local terms energy: -211.471942 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -500.102916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.102916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.572642 (E_RNA) where: Base-Base interactions energy: -333.693 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.293 local terms energy: -166.586271 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -464.638553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.638553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.977359 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -137.083 Base-Backbone interact. energy: -1.086 local terms energy: -162.837616 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -462.543694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.543694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.930032 (E_RNA) where: Base-Base interactions energy: -312.515 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.073 local terms energy: -150.342019 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -455.462833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.462833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.671857 (E_RNA) where: Base-Base interactions energy: -286.703 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.920 local terms energy: -168.048674 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -421.330937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.330937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.699729 (E_RNA) where: Base-Base interactions energy: -268.675 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.821 local terms energy: -152.203323 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -418.327188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.327188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.949997 (E_RNA) where: Base-Base interactions energy: -285.034 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.182 local terms energy: -133.733213 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -402.477917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.477917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.958266 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.260 local terms energy: -144.422433 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -608.831146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.831146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096392 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -164.726 Base-Backbone interact. energy: 0.482 local terms energy: -204.174711 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -579.221798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.221798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192294 (E_RNA) where: Base-Base interactions energy: -378.993 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.058 local terms energy: -201.141153 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -541.375124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.375124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669537 (E_RNA) where: Base-Base interactions energy: -358.729 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.333 local terms energy: -182.607953 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -548.126663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421703 (E_RNA) where: Base-Base interactions energy: -367.314 where: short stacking energy: -162.574 Base-Backbone interact. energy: 0.615 local terms energy: -181.722612 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -521.441162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.582179 (E_RNA) where: Base-Base interactions energy: -352.537 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.656 local terms energy: -168.389918 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -485.681771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.607701 (E_RNA) where: Base-Base interactions energy: -315.132 where: short stacking energy: -144.597 Base-Backbone interact. energy: 0.408 local terms energy: -171.883288 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -434.134632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.134632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.709647 (E_RNA) where: Base-Base interactions energy: -286.030 where: short stacking energy: -132.631 Base-Backbone interact. energy: -1.616 local terms energy: -147.063811 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -413.198860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.198860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.344209 (E_RNA) where: Base-Base interactions energy: -282.751 where: short stacking energy: -126.566 Base-Backbone interact. energy: -0.177 local terms energy: -130.415523 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -410.413414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.413414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.699996 (E_RNA) where: Base-Base interactions energy: -264.359 where: short stacking energy: -119.617 Base-Backbone interact. energy: 3.650 local terms energy: -149.990896 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -372.235317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.235317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534250 (E_RNA) where: Base-Base interactions energy: -248.912 where: short stacking energy: -91.951 Base-Backbone interact. energy: 1.210 local terms energy: -124.832640 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -610.766543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.438230 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -176.542 Base-Backbone interact. energy: -0.171 local terms energy: -197.364646 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -588.197587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.660842 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.395 local terms energy: -194.681283 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -545.994522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.994522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735001 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -151.101 Base-Backbone interact. energy: 0.470 local terms energy: -177.090324 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -546.614684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.166386 (E_RNA) where: Base-Base interactions energy: -366.061 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.801 local terms energy: -180.304541 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -542.564891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.778272 (E_RNA) where: Base-Base interactions energy: -364.067 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.263 local terms energy: -178.448623 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -457.169870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.169870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.858360 (E_RNA) where: Base-Base interactions energy: -288.940 where: short stacking energy: -133.197 Base-Backbone interact. energy: -0.655 local terms energy: -168.263563 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -438.346269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.020929 (E_RNA) where: Base-Base interactions energy: -284.129 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.230 local terms energy: -154.662357 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -425.256113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.256113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.802189 (E_RNA) where: Base-Base interactions energy: -285.236 where: short stacking energy: -127.609 Base-Backbone interact. energy: 0.652 local terms energy: -141.218782 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -394.552421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.552421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.732789 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.982 local terms energy: -134.205719 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -367.637345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.637345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.383585 (E_RNA) where: Base-Base interactions energy: -243.335 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.707 local terms energy: -124.340933 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -623.176940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.176940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.354889 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -181.796 Base-Backbone interact. energy: -1.129 local terms energy: -209.616974 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -580.105955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938208 (E_RNA) where: Base-Base interactions energy: -381.927 where: short stacking energy: -159.612 Base-Backbone interact. energy: -1.809 local terms energy: -197.202508 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -548.859194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051189 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.497 local terms energy: -190.935509 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -529.933777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.508918 (E_RNA) where: Base-Base interactions energy: -353.488 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.557 local terms energy: -176.464086 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -544.145107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.145107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729073 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.745 local terms energy: -177.120734 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -475.755437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.755437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.365062 (E_RNA) where: Base-Base interactions energy: -308.560 where: short stacking energy: -145.197 Base-Backbone interact. energy: 1.799 local terms energy: -169.604775 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -451.669769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.669769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.038417 (E_RNA) where: Base-Base interactions energy: -288.656 where: short stacking energy: -136.752 Base-Backbone interact. energy: -0.277 local terms energy: -163.105232 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -420.029065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.029065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.492854 (E_RNA) where: Base-Base interactions energy: -257.726 where: short stacking energy: -116.824 Base-Backbone interact. energy: 3.390 local terms energy: -166.156599 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -428.699482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.699482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.854911 (E_RNA) where: Base-Base interactions energy: -280.041 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.799 local terms energy: -148.014471 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -364.002046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.002046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.570478 (E_RNA) where: Base-Base interactions energy: -240.383 where: short stacking energy: -95.512 Base-Backbone interact. energy: -0.138 local terms energy: -124.049518 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -614.866417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.866417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.202318 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -171.888 Base-Backbone interact. energy: -1.260 local terms energy: -203.479598 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -590.880265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.880265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486053 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.803 local terms energy: -193.824760 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -579.790509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.722106 (E_RNA) where: Base-Base interactions energy: -394.016 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.718 local terms energy: -185.988584 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -531.299414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.194114 (E_RNA) where: Base-Base interactions energy: -336.061 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.120 local terms energy: -196.013490 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -505.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139900 (E_RNA) where: Base-Base interactions energy: -332.620 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.550 local terms energy: -172.970311 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -437.686861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.686861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.028041 (E_RNA) where: Base-Base interactions energy: -298.045 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.378 local terms energy: -139.605389 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -455.779777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.779777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.178451 (E_RNA) where: Base-Base interactions energy: -293.218 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.894 local terms energy: -162.066816 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -415.949182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.949182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.269628 (E_RNA) where: Base-Base interactions energy: -274.179 where: short stacking energy: -117.284 Base-Backbone interact. energy: -0.368 local terms energy: -141.722945 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -406.953141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.953141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.368438 (E_RNA) where: Base-Base interactions energy: -254.801 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.872 local terms energy: -151.695473 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -392.779955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.779955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.005960 (E_RNA) where: Base-Base interactions energy: -251.042 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.817 local terms energy: -141.147147 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -625.575615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.575615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.922428 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.256 local terms energy: -207.428171 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -577.354591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630648 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.519 local terms energy: -185.663598 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -564.590994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.655266 (E_RNA) where: Base-Base interactions energy: -373.811 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.327 local terms energy: -190.518089 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -527.519572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.519572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.946332 (E_RNA) where: Base-Base interactions energy: -337.225 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.286 local terms energy: -190.434823 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -509.263353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.263353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764473 (E_RNA) where: Base-Base interactions energy: -341.423 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.436 local terms energy: -167.905520 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -456.342639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.407603 (E_RNA) where: Base-Base interactions energy: -282.266 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.849 local terms energy: -173.292591 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -457.316998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.829344 (E_RNA) where: Base-Base interactions energy: -300.507 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.464 local terms energy: -156.858957 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -425.035501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.035501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.733803 (E_RNA) where: Base-Base interactions energy: -281.152 where: short stacking energy: -121.767 Base-Backbone interact. energy: -0.863 local terms energy: -143.718683 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -413.474262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.474262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.951053 (E_RNA) where: Base-Base interactions energy: -255.893 where: short stacking energy: -103.011 Base-Backbone interact. energy: -1.227 local terms energy: -156.831709 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -376.026061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365902 (E_RNA) where: Base-Base interactions energy: -250.191 where: short stacking energy: -116.727 Base-Backbone interact. energy: -0.526 local terms energy: -126.648539 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -620.741717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.741717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.338710 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.347 local terms energy: -198.347145 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -612.730934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.730934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.149735 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.455 local terms energy: -201.208835 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -567.554965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.868225 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -184.210 Base-Backbone interact. energy: -0.056 local terms energy: -184.043102 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -540.221226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.221226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403561 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -146.533 Base-Backbone interact. energy: -1.305 local terms energy: -179.542156 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -530.969979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.969979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173103 (E_RNA) where: Base-Base interactions energy: -350.143 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.390 local terms energy: -180.640298 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -450.950026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.950026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.252413 (E_RNA) where: Base-Base interactions energy: -284.767 where: short stacking energy: -137.641 Base-Backbone interact. energy: 1.699 local terms energy: -168.184503 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -451.604695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.604695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.552327 (E_RNA) where: Base-Base interactions energy: -277.084 where: short stacking energy: -119.753 Base-Backbone interact. energy: -0.382 local terms energy: -175.086282 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -421.251058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.251058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.546634 (E_RNA) where: Base-Base interactions energy: -266.408 where: short stacking energy: -110.776 Base-Backbone interact. energy: -0.367 local terms energy: -155.771039 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -411.945754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.945754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.188616 (E_RNA) where: Base-Base interactions energy: -267.529 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.215 local terms energy: -144.444909 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -374.850016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.850016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.677398 (E_RNA) where: Base-Base interactions energy: -242.529 where: short stacking energy: -98.968 Base-Backbone interact. energy: 2.741 local terms energy: -135.889635 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -621.786951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.786951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.156344 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -183.670 Base-Backbone interact. energy: -0.279 local terms energy: -197.444336 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -597.093666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.093666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.284282 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.469 local terms energy: -209.007985 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -550.283120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.283120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368986 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.318 local terms energy: -192.941036 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -550.827818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.969853 (E_RNA) where: Base-Base interactions energy: -363.367 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.519 local terms energy: -187.084571 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -532.329172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.329172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946639 (E_RNA) where: Base-Base interactions energy: -337.644 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.106 local terms energy: -195.196050 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -476.923804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.923804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.372636 (E_RNA) where: Base-Base interactions energy: -319.579 where: short stacking energy: -146.821 Base-Backbone interact. energy: 2.497 local terms energy: -160.291090 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -445.990995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.990995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.447808 (E_RNA) where: Base-Base interactions energy: -276.040 where: short stacking energy: -123.047 Base-Backbone interact. energy: -1.128 local terms energy: -169.279339 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -446.558273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.558273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.855218 (E_RNA) where: Base-Base interactions energy: -296.029 where: short stacking energy: -122.360 Base-Backbone interact. energy: 0.779 local terms energy: -151.605062 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -417.726223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.726223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.071983 (E_RNA) where: Base-Base interactions energy: -270.015 where: short stacking energy: -121.400 Base-Backbone interact. energy: -1.232 local terms energy: -146.824911 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -390.907325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.907325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.293250 (E_RNA) where: Base-Base interactions energy: -248.177 where: short stacking energy: -100.285 Base-Backbone interact. energy: -1.033 local terms energy: -143.083051 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -616.080722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.080722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.378986 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -176.991 Base-Backbone interact. energy: 1.778 local terms energy: -202.591873 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -590.187389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585975 (E_RNA) where: Base-Base interactions energy: -397.596 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.620 local terms energy: -192.370090 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -542.207134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528064 (E_RNA) where: Base-Base interactions energy: -366.528 where: short stacking energy: -145.686 Base-Backbone interact. energy: 0.741 local terms energy: -177.740897 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -514.951273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.712785 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -143.329 Base-Backbone interact. energy: 1.115 local terms energy: -171.218729 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -542.170230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.170230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.433729 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.095 local terms energy: -184.220325 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -456.539713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.539713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.083449 (E_RNA) where: Base-Base interactions energy: -291.530 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.537 local terms energy: -165.016255 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -428.404662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.404662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.987697 (E_RNA) where: Base-Base interactions energy: -265.431 where: short stacking energy: -111.209 Base-Backbone interact. energy: 0.049 local terms energy: -163.606380 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -428.975609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.975609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.337050 (E_RNA) where: Base-Base interactions energy: -274.693 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.673 local terms energy: -153.971011 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -412.991162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.991162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.305622 (E_RNA) where: Base-Base interactions energy: -277.104 where: short stacking energy: -110.067 Base-Backbone interact. energy: -0.765 local terms energy: -135.436037 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -425.751976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.751976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.251408 (E_RNA) where: Base-Base interactions energy: -279.582 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.341 local terms energy: -146.328880 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -619.177007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.177007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.338113 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -177.356 Base-Backbone interact. energy: 0.094 local terms energy: -205.792203 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -580.498469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949630 (E_RNA) where: Base-Base interactions energy: -376.035 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.749 local terms energy: -204.166156 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -573.397006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809515 (E_RNA) where: Base-Base interactions energy: -388.642 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.194 local terms energy: -184.973588 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -530.910737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.910737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.761990 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.611 local terms energy: -184.527088 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -498.292955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.292955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.392308 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -115.905 Base-Backbone interact. energy: 0.215 local terms energy: -179.449278 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -454.591474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.591474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.111878 (E_RNA) where: Base-Base interactions energy: -293.126 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.230 local terms energy: -161.756288 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -430.406321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.406321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.229554 (E_RNA) where: Base-Base interactions energy: -276.078 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.342 local terms energy: -154.809134 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -420.324673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.324673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.879827 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.356 local terms energy: -148.892323 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -417.804955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.804955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.469053 (E_RNA) where: Base-Base interactions energy: -256.804 where: short stacking energy: -108.670 Base-Backbone interact. energy: -0.683 local terms energy: -160.981695 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -393.313525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.313525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338807 (E_RNA) where: Base-Base interactions energy: -259.090 where: short stacking energy: -109.779 Base-Backbone interact. energy: 2.358 local terms energy: -137.606698 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -608.285131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.285131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.670880 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -177.827 Base-Backbone interact. energy: 0.179 local terms energy: -201.266283 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -569.745024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474569 (E_RNA) where: Base-Base interactions energy: -363.249 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.222 local terms energy: -207.003768 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -556.011534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203575 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -157.506 Base-Backbone interact. energy: -1.980 local terms energy: -183.118120 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -532.286112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.286112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886096 (E_RNA) where: Base-Base interactions energy: -354.370 where: short stacking energy: -147.219 Base-Backbone interact. energy: 0.965 local terms energy: -179.481261 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -481.638601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.638601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.405253 (E_RNA) where: Base-Base interactions energy: -306.545 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.364 local terms energy: -175.496853 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -455.592351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.592351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.790954 (E_RNA) where: Base-Base interactions energy: -293.770 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.794 local terms energy: -161.226575 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -452.740821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.740821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.102790 (E_RNA) where: Base-Base interactions energy: -286.916 where: short stacking energy: -127.003 Base-Backbone interact. energy: 1.579 local terms energy: -167.765504 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -408.085097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.085097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.563707 (E_RNA) where: Base-Base interactions energy: -274.824 where: short stacking energy: -116.075 Base-Backbone interact. energy: -0.660 local terms energy: -133.079757 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -415.333738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.333738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.901568 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -112.203 Base-Backbone interact. energy: -0.687 local terms energy: -147.745800 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -400.746626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.746626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.641265 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.250 local terms energy: -148.452854 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -599.159306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649058 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.379 local terms energy: -204.223969 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.332797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227007 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -185.918 Base-Backbone interact. energy: 1.978 local terms energy: -203.101446 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -552.095909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863339 (E_RNA) where: Base-Base interactions energy: -363.830 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.213 local terms energy: -188.821228 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -554.084913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581982 (E_RNA) where: Base-Base interactions energy: -364.947 where: short stacking energy: -163.838 Base-Backbone interact. energy: -1.010 local terms energy: -188.624972 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -490.869937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.869937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.075612 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.324 local terms energy: -166.947182 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -455.123775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.123775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.434765 (E_RNA) where: Base-Base interactions energy: -286.806 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.894 local terms energy: -168.734220 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -430.156774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.156774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.492400 (E_RNA) where: Base-Base interactions energy: -279.481 where: short stacking energy: -119.075 Base-Backbone interact. energy: 1.785 local terms energy: -152.796631 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -416.292919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.292919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.520971 (E_RNA) where: Base-Base interactions energy: -272.971 where: short stacking energy: -105.645 Base-Backbone interact. energy: -1.171 local terms energy: -142.378558 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -446.438229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.438229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.881302 (E_RNA) where: Base-Base interactions energy: -298.233 where: short stacking energy: -123.913 Base-Backbone interact. energy: 1.299 local terms energy: -149.948162 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -412.367048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.367048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.721204 (E_RNA) where: Base-Base interactions energy: -275.118 where: short stacking energy: -120.960 Base-Backbone interact. energy: 1.598 local terms energy: -139.201457 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -589.759795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.759795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.135738 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -175.091 Base-Backbone interact. energy: -0.899 local terms energy: -201.218419 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -608.581902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.614715 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -186.578 Base-Backbone interact. energy: -0.429 local terms energy: -189.724381 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -536.981810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296967 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.338 local terms energy: -179.274389 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -536.069558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.069558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.425227 (E_RNA) where: Base-Base interactions energy: -369.643 where: short stacking energy: -143.549 Base-Backbone interact. energy: -0.328 local terms energy: -166.454330 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -468.452051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.452051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.889703 (E_RNA) where: Base-Base interactions energy: -306.794 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.123 local terms energy: -161.973287 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -449.153186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.153186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.741974 (E_RNA) where: Base-Base interactions energy: -278.563 where: short stacking energy: -123.213 Base-Backbone interact. energy: 0.593 local terms energy: -171.772195 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -415.665165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.665165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.487113 (E_RNA) where: Base-Base interactions energy: -261.252 where: short stacking energy: -114.044 Base-Backbone interact. energy: 1.181 local terms energy: -156.415413 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -418.439794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.439794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.008297 (E_RNA) where: Base-Base interactions energy: -265.251 where: short stacking energy: -103.014 Base-Backbone interact. energy: -2.788 local terms energy: -150.968730 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -416.756633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.756633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.644919 (E_RNA) where: Base-Base interactions energy: -280.715 where: short stacking energy: -115.132 Base-Backbone interact. energy: 1.244 local terms energy: -138.173706 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -403.537459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.537459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.744021 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -109.535 Base-Backbone interact. energy: 1.419 local terms energy: -144.200866 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -631.397584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.397584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.580121 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.749 local terms energy: -213.993711 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -569.679019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793743 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.955 local terms energy: -178.187310 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -563.384897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.688592 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.206 local terms energy: -189.110151 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -531.425426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.425426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.581462 (E_RNA) where: Base-Base interactions energy: -355.901 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.554 local terms energy: -175.126090 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -476.281073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.281073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.288185 (E_RNA) where: Base-Base interactions energy: -315.443 where: short stacking energy: -117.725 Base-Backbone interact. energy: -1.486 local terms energy: -160.359120 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -452.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.625647 (E_RNA) where: Base-Base interactions energy: -291.135 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.417 local terms energy: -161.073190 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -431.062661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.062661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.462051 (E_RNA) where: Base-Base interactions energy: -265.273 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.458 local terms energy: -165.730909 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -400.886848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.886848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.424089 (E_RNA) where: Base-Base interactions energy: -265.701 where: short stacking energy: -107.970 Base-Backbone interact. energy: -0.822 local terms energy: -134.901159 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -415.110136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.110136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.687278 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -103.454 Base-Backbone interact. energy: -1.722 local terms energy: -150.590793 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -416.389120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.389120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.179707 (E_RNA) where: Base-Base interactions energy: -264.825 where: short stacking energy: -103.530 Base-Backbone interact. energy: 1.250 local terms energy: -154.604449 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -622.696934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.696934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.157985 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -181.108 Base-Backbone interact. energy: -0.921 local terms energy: -208.812822 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -567.993929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300071 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.109 local terms energy: -180.075078 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -560.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739200 (E_RNA) where: Base-Base interactions energy: -370.832 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.158 local terms energy: -189.748722 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -520.911735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.911735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178479 (E_RNA) where: Base-Base interactions energy: -343.581 where: short stacking energy: -138.469 Base-Backbone interact. energy: -0.818 local terms energy: -176.780081 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -467.663769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.663769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.969995 (E_RNA) where: Base-Base interactions energy: -295.095 where: short stacking energy: -134.190 Base-Backbone interact. energy: -1.280 local terms energy: -172.594911 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -459.829309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.829309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.213254 (E_RNA) where: Base-Base interactions energy: -320.921 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.576 local terms energy: -138.715579 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -449.205397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.205397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.872571 (E_RNA) where: Base-Base interactions energy: -285.480 where: short stacking energy: -125.458 Base-Backbone interact. energy: -1.075 local terms energy: -163.317116 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -467.118193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.118193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.579020 (E_RNA) where: Base-Base interactions energy: -295.670 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.406 local terms energy: -171.502887 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -442.405299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.405299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.941158 (E_RNA) where: Base-Base interactions energy: -298.610 where: short stacking energy: -124.985 Base-Backbone interact. energy: -1.353 local terms energy: -142.977826 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -386.017117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.459814 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -96.829 Base-Backbone interact. energy: -1.073 local terms energy: -136.538766 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -629.271481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.271481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.981556 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.785 local terms energy: -199.284702 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -555.095327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.095327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744795 (E_RNA) where: Base-Base interactions energy: -369.610 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.622 local terms energy: -185.512355 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -555.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855701 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.611 local terms energy: -190.739320 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -517.410033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.410033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817265 (E_RNA) where: Base-Base interactions energy: -344.249 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.539 local terms energy: -173.029347 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -496.316523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.316523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.032960 (E_RNA) where: Base-Base interactions energy: -324.629 where: short stacking energy: -128.087 Base-Backbone interact. energy: 0.798 local terms energy: -173.202881 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -452.724544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.724544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.947179 (E_RNA) where: Base-Base interactions energy: -285.775 where: short stacking energy: -127.890 Base-Backbone interact. energy: -0.620 local terms energy: -167.552001 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -442.140322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.140322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.233425 (E_RNA) where: Base-Base interactions energy: -284.484 where: short stacking energy: -129.813 Base-Backbone interact. energy: -1.367 local terms energy: -156.382929 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -444.930541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.930541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.290731 (E_RNA) where: Base-Base interactions energy: -281.956 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.528 local terms energy: -162.807386 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -395.003515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.003515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.869999 (E_RNA) where: Base-Base interactions energy: -259.265 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.634 local terms energy: -135.970747 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -377.160560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.754016 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.735 local terms energy: -136.935819 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -611.489952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.538693 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.089 local terms energy: -197.110451 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -577.589992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941710 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.374 local terms energy: -193.387399 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -548.028900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.028900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.114395 (E_RNA) where: Base-Base interactions energy: -360.499 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.596 local terms energy: -187.019581 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -547.366430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.366430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.850486 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.646 local terms energy: -180.540914 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -504.442299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.442299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.850509 (E_RNA) where: Base-Base interactions energy: -329.558 where: short stacking energy: -135.088 Base-Backbone interact. energy: 3.257 local terms energy: -178.549166 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -470.401010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.268528 (E_RNA) where: Base-Base interactions energy: -300.752 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.401 local terms energy: -170.116180 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -446.304652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.304652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.731757 (E_RNA) where: Base-Base interactions energy: -283.034 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.439 local terms energy: -163.258292 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -419.349811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.349811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.198183 (E_RNA) where: Base-Base interactions energy: -267.958 where: short stacking energy: -111.337 Base-Backbone interact. energy: -1.312 local terms energy: -150.928052 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -395.904030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.904030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.530069 (E_RNA) where: Base-Base interactions energy: -253.483 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.093 local terms energy: -142.953503 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -399.693959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.693959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.018017 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -96.999 Base-Backbone interact. energy: -0.697 local terms energy: -135.791808 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -595.622117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951858 (E_RNA) where: Base-Base interactions energy: -380.777 where: short stacking energy: -184.689 Base-Backbone interact. energy: -0.567 local terms energy: -214.607720 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -55.428 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.657175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335858 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.601 local terms energy: -210.145651 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -548.546986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.771704 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.214 local terms energy: -181.384460 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -543.329326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.897179 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.310 local terms energy: -171.984347 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -537.175243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.175243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699305 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.647 local terms energy: -174.888005 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -458.415909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.415909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.020133 (E_RNA) where: Base-Base interactions energy: -295.381 where: short stacking energy: -128.926 Base-Backbone interact. energy: 0.384 local terms energy: -164.022715 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -439.330903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.330903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.700153 (E_RNA) where: Base-Base interactions energy: -274.831 where: short stacking energy: -122.000 Base-Backbone interact. energy: 0.618 local terms energy: -165.487146 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -453.917904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.917904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049651 (E_RNA) where: Base-Base interactions energy: -287.568 where: short stacking energy: -120.137 Base-Backbone interact. energy: -1.102 local terms energy: -165.379536 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -402.544297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.544297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.399576 (E_RNA) where: Base-Base interactions energy: -251.751 where: short stacking energy: -116.010 Base-Backbone interact. energy: -1.185 local terms energy: -150.462754 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -387.082012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.082012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.626711 (E_RNA) where: Base-Base interactions energy: -241.745 where: short stacking energy: -92.012 Base-Backbone interact. energy: -0.180 local terms energy: -145.702194 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -589.218944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.218944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780200 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.645 local terms energy: -205.215188 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -596.779515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299549 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.437 local terms energy: -202.171628 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -561.195869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.195869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109912 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.591 local terms energy: -192.748718 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -541.959278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.892457 (E_RNA) where: Base-Base interactions energy: -348.749 where: short stacking energy: -156.240 Base-Backbone interact. energy: 0.720 local terms energy: -194.863730 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -520.934145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.934145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546536 (E_RNA) where: Base-Base interactions energy: -343.565 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.513 local terms energy: -177.468480 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -446.810654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.810654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.174265 (E_RNA) where: Base-Base interactions energy: -301.686 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.153 local terms energy: -145.335624 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -432.061980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.061980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.741500 (E_RNA) where: Base-Base interactions energy: -277.197 where: short stacking energy: -108.488 Base-Backbone interact. energy: -3.403 local terms energy: -152.141515 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -427.353660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.353660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.796057 (E_RNA) where: Base-Base interactions energy: -273.382 where: short stacking energy: -116.663 Base-Backbone interact. energy: 1.027 local terms energy: -155.440489 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -393.858950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.858950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.106617 (E_RNA) where: Base-Base interactions energy: -253.037 where: short stacking energy: -101.268 Base-Backbone interact. energy: 1.278 local terms energy: -142.347773 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -365.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.340451 (E_RNA) where: Base-Base interactions energy: -255.873 where: short stacking energy: -99.962 Base-Backbone interact. energy: -2.250 local terms energy: -108.218339 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.920641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.920641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.159438 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.388 local terms energy: -195.213640 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -586.244700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.244700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588718 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.613 local terms energy: -188.502869 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -550.162310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311997 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -159.391 Base-Backbone interact. energy: 0.918 local terms energy: -175.902308 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -538.302032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.302032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007713 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.183 local terms energy: -177.667205 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -464.918196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.918196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.619421 (E_RNA) where: Base-Base interactions energy: -301.619 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.393 local terms energy: -163.607478 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -533.525383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.525383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.210757 (E_RNA) where: Base-Base interactions energy: -371.263 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.278 local terms energy: -162.670198 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -435.524940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.524940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.553608 (E_RNA) where: Base-Base interactions energy: -289.141 where: short stacking energy: -119.963 Base-Backbone interact. energy: 2.372 local terms energy: -149.784764 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -430.331490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.331490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.961490 (E_RNA) where: Base-Base interactions energy: -278.297 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.299 local terms energy: -152.365445 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -378.741365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.344843 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -91.120 Base-Backbone interact. energy: 0.008 local terms energy: -141.233780 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -397.155995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.155995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.907093 (E_RNA) where: Base-Base interactions energy: -262.280 where: short stacking energy: -118.288 Base-Backbone interact. energy: -1.123 local terms energy: -134.503766 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -609.303793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.303793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.626259 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -176.830 Base-Backbone interact. energy: -0.360 local terms energy: -192.703880 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -576.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298685 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.369 local terms energy: -195.289178 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -552.178462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.178462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894841 (E_RNA) where: Base-Base interactions energy: -374.969 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.746 local terms energy: -177.179485 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -536.318294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.318294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049727 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.415 local terms energy: -189.202253 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -459.973434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.973434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.211263 (E_RNA) where: Base-Base interactions energy: -294.914 where: short stacking energy: -136.877 Base-Backbone interact. energy: -1.152 local terms energy: -164.145134 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -448.479103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.479103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.737816 (E_RNA) where: Base-Base interactions energy: -290.181 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.750 local terms energy: -157.807419 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -517.115356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.115356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.187991 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -148.090 Base-Backbone interact. energy: 0.291 local terms energy: -167.768267 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -397.290427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.290427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.617629 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.181 local terms energy: -135.419791 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -415.560233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.560233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.358935 (E_RNA) where: Base-Base interactions energy: -265.002 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.986 local terms energy: -150.370804 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -385.582449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.582449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.868474 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -93.145 Base-Backbone interact. energy: -1.272 local terms energy: -159.774439 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -620.177291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.177291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.723046 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.491 local terms energy: -204.839912 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -588.849355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.051262 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.425 local terms energy: -197.066805 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -559.566107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.566107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964148 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.130 local terms energy: -171.875280 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -540.226301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.226301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.759106 (E_RNA) where: Base-Base interactions energy: -351.199 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.400 local terms energy: -189.160332 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -511.904776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.904776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305719 (E_RNA) where: Base-Base interactions energy: -337.085 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.812 local terms energy: -174.408293 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -460.050674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.050674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.854806 (E_RNA) where: Base-Base interactions energy: -299.915 where: short stacking energy: -137.297 Base-Backbone interact. energy: 0.593 local terms energy: -161.532797 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -497.628443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.628443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.102542 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.090 local terms energy: -163.371758 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -418.483547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.483547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.984420 (E_RNA) where: Base-Base interactions energy: -264.370 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.497 local terms energy: -154.117180 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -403.072529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.072529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.619522 (E_RNA) where: Base-Base interactions energy: -266.353 where: short stacking energy: -111.494 Base-Backbone interact. energy: 0.295 local terms energy: -137.561270 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -387.257485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.257485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.117162 (E_RNA) where: Base-Base interactions energy: -247.214 where: short stacking energy: -97.961 Base-Backbone interact. energy: -0.783 local terms energy: -140.119719 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -621.316901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.316901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.673647 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -179.314 Base-Backbone interact. energy: -0.189 local terms energy: -213.956606 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -576.719466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326232 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.569 local terms energy: -178.110313 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -573.823920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233867 (E_RNA) where: Base-Base interactions energy: -379.486 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.523 local terms energy: -194.225752 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -529.514580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.514580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426054 (E_RNA) where: Base-Base interactions energy: -338.519 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.440 local terms energy: -191.467057 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -530.949300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.949300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.048480 (E_RNA) where: Base-Base interactions energy: -342.524 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.487 local terms energy: -188.036956 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -503.295257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607698 (E_RNA) where: Base-Base interactions energy: -339.532 where: short stacking energy: -138.880 Base-Backbone interact. energy: -1.344 local terms energy: -162.732174 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -452.038410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.038410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.297174 (E_RNA) where: Base-Base interactions energy: -285.379 where: short stacking energy: -104.181 Base-Backbone interact. energy: -1.021 local terms energy: -166.897038 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -420.011270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.011270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.036519 (E_RNA) where: Base-Base interactions energy: -260.380 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.438 local terms energy: -160.217975 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -418.482645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.482645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.750581 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -104.479 Base-Backbone interact. energy: 2.003 local terms energy: -157.505896 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -381.580548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.580548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.429728 (E_RNA) where: Base-Base interactions energy: -249.612 where: short stacking energy: -93.225 Base-Backbone interact. energy: -0.470 local terms energy: -132.348467 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -631.873595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.873595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.475101 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.284 local terms energy: -209.551815 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -586.911911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385813 (E_RNA) where: Base-Base interactions energy: -392.334 where: short stacking energy: -169.917 Base-Backbone interact. energy: 0.072 local terms energy: -195.123153 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -564.086951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576470 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.597 local terms energy: -194.976785 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -500.925749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.925749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.042451 (E_RNA) where: Base-Base interactions energy: -331.405 where: short stacking energy: -132.409 Base-Backbone interact. energy: 0.194 local terms energy: -169.831183 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -504.367845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.367845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.654487 (E_RNA) where: Base-Base interactions energy: -337.086 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.417 local terms energy: -167.151448 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -514.515233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.515233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.975079 (E_RNA) where: Base-Base interactions energy: -346.832 where: short stacking energy: -148.346 Base-Backbone interact. energy: 0.181 local terms energy: -168.324151 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -453.052397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.129981 (E_RNA) where: Base-Base interactions energy: -296.097 where: short stacking energy: -132.254 Base-Backbone interact. energy: 0.608 local terms energy: -157.641101 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -420.807279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.807279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.839204 (E_RNA) where: Base-Base interactions energy: -279.533 where: short stacking energy: -109.857 Base-Backbone interact. energy: -0.472 local terms energy: -141.834164 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -400.578141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.578141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.464884 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -107.441 Base-Backbone interact. energy: -1.480 local terms energy: -128.942574 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -396.313325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.313325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.691509 (E_RNA) where: Base-Base interactions energy: -268.719 where: short stacking energy: -117.678 Base-Backbone interact. energy: 1.343 local terms energy: -129.315703 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -605.903626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.903626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518812 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -168.366 Base-Backbone interact. energy: 0.320 local terms energy: -212.041896 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -565.311683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.127482 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -167.200 Base-Backbone interact. energy: -1.509 local terms energy: -186.024905 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -571.996858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208108 (E_RNA) where: Base-Base interactions energy: -370.214 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.297 local terms energy: -201.697422 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -515.690047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.690047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063396 (E_RNA) where: Base-Base interactions energy: -347.602 where: short stacking energy: -134.204 Base-Backbone interact. energy: -1.049 local terms energy: -167.412493 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -488.184776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.184776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.102656 (E_RNA) where: Base-Base interactions energy: -317.418 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.640 local terms energy: -171.044835 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -502.687501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.233003 (E_RNA) where: Base-Base interactions energy: -337.761 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.478 local terms energy: -164.993847 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -443.398907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.398907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.597293 (E_RNA) where: Base-Base interactions energy: -301.352 where: short stacking energy: -116.891 Base-Backbone interact. energy: -0.715 local terms energy: -142.530332 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -407.124547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.124547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.752268 (E_RNA) where: Base-Base interactions energy: -264.735 where: short stacking energy: -112.730 Base-Backbone interact. energy: -0.862 local terms energy: -143.155744 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -395.938830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.938830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.581419 (E_RNA) where: Base-Base interactions energy: -249.306 where: short stacking energy: -112.599 Base-Backbone interact. energy: -0.185 local terms energy: -147.090190 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -396.314230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.314230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.302501 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.669 local terms energy: -132.010341 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -614.773475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.773475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.033154 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.362 local terms energy: -214.533372 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -581.483349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893209 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.638 local terms energy: -193.297595 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -558.058152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286587 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.313 local terms energy: -187.961339 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -540.847853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.030422 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.614 local terms energy: -171.193004 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -521.986670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608618 (E_RNA) where: Base-Base interactions energy: -347.525 where: short stacking energy: -145.641 Base-Backbone interact. energy: -1.657 local terms energy: -173.426395 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -448.655535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.655535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.891619 (E_RNA) where: Base-Base interactions energy: -291.638 where: short stacking energy: -128.058 Base-Backbone interact. energy: 0.887 local terms energy: -158.139969 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -439.393975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.393975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.507617 (E_RNA) where: Base-Base interactions energy: -296.908 where: short stacking energy: -127.859 Base-Backbone interact. energy: -0.408 local terms energy: -143.190654 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -412.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.316046 (E_RNA) where: Base-Base interactions energy: -267.653 where: short stacking energy: -108.152 Base-Backbone interact. energy: 0.087 local terms energy: -145.750499 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -425.541482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.876858 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -103.178 Base-Backbone interact. energy: -1.497 local terms energy: -156.677844 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -399.277282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.277282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.672767 (E_RNA) where: Base-Base interactions energy: -260.189 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.653 local terms energy: -138.830334 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -622.459714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.459714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.782546 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -185.130 Base-Backbone interact. energy: -0.033 local terms energy: -205.498319 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -568.074493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442812 (E_RNA) where: Base-Base interactions energy: -382.596 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.520 local terms energy: -185.326448 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -561.176687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.615606 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.328 local terms energy: -178.557348 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -543.097219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329281 (E_RNA) where: Base-Base interactions energy: -353.207 where: short stacking energy: -144.855 Base-Backbone interact. energy: 0.315 local terms energy: -190.437316 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -517.829928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.829928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.285733 (E_RNA) where: Base-Base interactions energy: -351.009 where: short stacking energy: -149.590 Base-Backbone interact. energy: 1.719 local terms energy: -168.995120 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -448.718931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.718931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.560412 (E_RNA) where: Base-Base interactions energy: -282.053 where: short stacking energy: -123.463 Base-Backbone interact. energy: -1.247 local terms energy: -166.260649 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -445.340016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.340016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.754928 (E_RNA) where: Base-Base interactions energy: -274.272 where: short stacking energy: -122.221 Base-Backbone interact. energy: -0.803 local terms energy: -170.680005 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -416.432044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.432044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.834290 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -111.786 Base-Backbone interact. energy: -1.139 local terms energy: -160.151069 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -421.330757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.330757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.021214 (E_RNA) where: Base-Base interactions energy: -272.367 where: short stacking energy: -126.880 Base-Backbone interact. energy: 3.623 local terms energy: -153.276771 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -433.299687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.299687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.671539 (E_RNA) where: Base-Base interactions energy: -268.899 where: short stacking energy: -95.445 Base-Backbone interact. energy: 2.292 local terms energy: -167.064528 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -626.737249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.737249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.484352 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -178.703 Base-Backbone interact. energy: -1.442 local terms energy: -202.840867 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -577.018816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512478 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.416 local terms energy: -186.249363 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -556.799181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933679 (E_RNA) where: Base-Base interactions energy: -377.571 where: short stacking energy: -146.656 Base-Backbone interact. energy: -1.643 local terms energy: -178.719758 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -555.810368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.810368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356327 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.335 local terms energy: -192.999716 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -482.803197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.803197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.249453 (E_RNA) where: Base-Base interactions energy: -289.476 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.954 local terms energy: -192.819350 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -505.294315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.294315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.006530 (E_RNA) where: Base-Base interactions energy: -343.560 where: short stacking energy: -135.787 Base-Backbone interact. energy: 0.118 local terms energy: -162.565043 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -457.124115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.124115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.377630 (E_RNA) where: Base-Base interactions energy: -292.513 where: short stacking energy: -124.620 Base-Backbone interact. energy: -1.313 local terms energy: -163.551563 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -437.845535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.845535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.132806 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -102.699 Base-Backbone interact. energy: -0.316 local terms energy: -168.661569 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -417.721586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.721586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.972349 (E_RNA) where: Base-Base interactions energy: -258.203 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.982 local terms energy: -158.787531 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -395.963615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.963615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.082630 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -93.196 Base-Backbone interact. energy: 0.712 local terms energy: -142.163378 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -616.876490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.876490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.523041 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -188.038 Base-Backbone interact. energy: 0.472 local terms energy: -199.997608 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -571.908308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.908308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979942 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.934 local terms energy: -172.436344 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -565.628321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469558 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.448 local terms energy: -183.728182 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -532.643398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.643398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915916 (E_RNA) where: Base-Base interactions energy: -351.183 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.848 local terms energy: -180.884971 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -461.719700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.719700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.045636 (E_RNA) where: Base-Base interactions energy: -309.326 where: short stacking energy: -135.771 Base-Backbone interact. energy: 4.460 local terms energy: -157.179904 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -507.739394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.739394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237756 (E_RNA) where: Base-Base interactions energy: -353.935 where: short stacking energy: -144.194 Base-Backbone interact. energy: 0.793 local terms energy: -155.095902 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -449.720416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.720416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.612480 (E_RNA) where: Base-Base interactions energy: -297.655 where: short stacking energy: -125.705 Base-Backbone interact. energy: 2.580 local terms energy: -155.537206 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -434.899001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.899001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.608042 (E_RNA) where: Base-Base interactions energy: -277.446 where: short stacking energy: -114.222 Base-Backbone interact. energy: 1.157 local terms energy: -159.319751 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -417.904753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.904753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.050205 (E_RNA) where: Base-Base interactions energy: -278.959 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.589 local terms energy: -139.502505 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -392.489294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.489294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.000194 (E_RNA) where: Base-Base interactions energy: -252.553 where: short stacking energy: -109.136 Base-Backbone interact. energy: -1.030 local terms energy: -139.417287 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -618.912951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.912951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.356766 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -180.320 Base-Backbone interact. energy: -0.624 local terms energy: -194.506293 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -579.569762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339799 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.568 local terms energy: -192.005176 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -517.281817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.281817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928640 (E_RNA) where: Base-Base interactions energy: -339.978 where: short stacking energy: -138.239 Base-Backbone interact. energy: 0.893 local terms energy: -178.843468 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -534.101843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848609 (E_RNA) where: Base-Base interactions energy: -359.566 where: short stacking energy: -147.528 Base-Backbone interact. energy: -1.358 local terms energy: -173.924639 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -555.578736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.954456 (E_RNA) where: Base-Base interactions energy: -353.089 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.306 local terms energy: -202.558546 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -473.645648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.645648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.435793 (E_RNA) where: Base-Base interactions energy: -295.639 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.858 local terms energy: -177.938064 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -460.970497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.970497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.550536 (E_RNA) where: Base-Base interactions energy: -300.399 where: short stacking energy: -117.930 Base-Backbone interact. energy: 2.344 local terms energy: -164.495635 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -425.965581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.965581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.218558 (E_RNA) where: Base-Base interactions energy: -277.681 where: short stacking energy: -110.514 Base-Backbone interact. energy: -1.535 local terms energy: -147.002647 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -410.154735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.154735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.557494 (E_RNA) where: Base-Base interactions energy: -263.904 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.805 local terms energy: -145.848571 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -342.620396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.620396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.372017 (E_RNA) where: Base-Base interactions energy: -224.000 where: short stacking energy: -87.788 Base-Backbone interact. energy: 1.735 local terms energy: -123.107246 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -623.091549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.091549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.626042 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -185.713 Base-Backbone interact. energy: -1.131 local terms energy: -201.241619 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -571.839566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652404 (E_RNA) where: Base-Base interactions energy: -385.376 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.667 local terms energy: -186.610058 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -560.183303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.437731 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.632 local terms energy: -200.881278 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -537.185773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.388356 (E_RNA) where: Base-Base interactions energy: -360.638 where: short stacking energy: -162.653 Base-Backbone interact. energy: 0.548 local terms energy: -177.298177 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -491.518560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.518560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.715115 (E_RNA) where: Base-Base interactions energy: -314.707 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.576 local terms energy: -176.431431 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -453.981423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.981423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.101322 (E_RNA) where: Base-Base interactions energy: -299.217 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.260 local terms energy: -155.623506 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -461.009957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.009957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.293882 (E_RNA) where: Base-Base interactions energy: -291.918 where: short stacking energy: -137.083 Base-Backbone interact. energy: -0.669 local terms energy: -169.706919 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -403.265349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.265349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.258414 (E_RNA) where: Base-Base interactions energy: -266.775 where: short stacking energy: -103.688 Base-Backbone interact. energy: -1.382 local terms energy: -140.100811 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -401.634582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.634582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.383878 (E_RNA) where: Base-Base interactions energy: -267.483 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.406 local terms energy: -134.494787 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -315.663954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.663954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.855030 (E_RNA) where: Base-Base interactions energy: -197.591 where: short stacking energy: -70.733 Base-Backbone interact. energy: 2.583 local terms energy: -126.847413 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -590.403740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117339 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -161.516 Base-Backbone interact. energy: -1.589 local terms energy: -198.646182 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -588.499938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.499938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993902 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.453 local terms energy: -176.738664 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -575.649862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903362 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -161.138 Base-Backbone interact. energy: 0.097 local terms energy: -190.261562 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -553.137725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455641 (E_RNA) where: Base-Base interactions energy: -362.512 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.188 local terms energy: -190.755793 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -458.662701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.662701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762054 (E_RNA) where: Base-Base interactions energy: -299.061 where: short stacking energy: -128.681 Base-Backbone interact. energy: 0.205 local terms energy: -160.906063 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -482.826585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.123387 (E_RNA) where: Base-Base interactions energy: -319.365 where: short stacking energy: -129.645 Base-Backbone interact. energy: -0.879 local terms energy: -162.880060 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -450.231066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.231066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.897566 (E_RNA) where: Base-Base interactions energy: -284.000 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.112 local terms energy: -166.785859 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -417.788088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.788088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.332928 (E_RNA) where: Base-Base interactions energy: -273.377 where: short stacking energy: -116.208 Base-Backbone interact. energy: -1.028 local terms energy: -145.928524 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -391.949263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.949263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.610565 (E_RNA) where: Base-Base interactions energy: -255.770 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.407 local terms energy: -136.433218 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -348.677150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.677150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.715936 (E_RNA) where: Base-Base interactions energy: -217.915 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.060 local terms energy: -134.741102 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -600.392892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.123063 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -174.504 Base-Backbone interact. energy: 1.056 local terms energy: -205.447868 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -553.015455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.015455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348558 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.321 local terms energy: -186.059754 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -570.439913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159076 (E_RNA) where: Base-Base interactions energy: -366.831 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.490 local terms energy: -203.837561 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -550.083917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237624 (E_RNA) where: Base-Base interactions energy: -353.285 where: short stacking energy: -141.298 Base-Backbone interact. energy: -1.439 local terms energy: -196.513180 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -465.375754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.375754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.708549 (E_RNA) where: Base-Base interactions energy: -303.585 where: short stacking energy: -127.646 Base-Backbone interact. energy: 0.600 local terms energy: -162.723500 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -446.973691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.973691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.276803 (E_RNA) where: Base-Base interactions energy: -295.944 where: short stacking energy: -113.829 Base-Backbone interact. energy: -1.077 local terms energy: -150.255563 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -452.942501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.942501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.558254 (E_RNA) where: Base-Base interactions energy: -289.034 where: short stacking energy: -123.896 Base-Backbone interact. energy: -0.564 local terms energy: -163.960117 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -440.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.661633 (E_RNA) where: Base-Base interactions energy: -280.239 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.278 local terms energy: -161.145321 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -409.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.209304 (E_RNA) where: Base-Base interactions energy: -273.517 where: short stacking energy: -120.565 Base-Backbone interact. energy: -1.095 local terms energy: -135.597157 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -348.530072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.530072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.435482 (E_RNA) where: Base-Base interactions energy: -216.036 where: short stacking energy: -98.121 Base-Backbone interact. energy: 0.823 local terms energy: -140.223075 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -572.872993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.872993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345118 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.234 local terms energy: -184.787491 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -559.837321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926010 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -152.396 Base-Backbone interact. energy: 0.116 local terms energy: -190.002848 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -558.864501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.864501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525754 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -159.328 Base-Backbone interact. energy: -1.606 local terms energy: -191.286513 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -558.367050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741162 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.550 local terms energy: -177.302323 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -464.654325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.654325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.148075 (E_RNA) where: Base-Base interactions energy: -298.982 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.474 local terms energy: -165.692669 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -448.449278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.449278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.928077 (E_RNA) where: Base-Base interactions energy: -303.765 where: short stacking energy: -130.851 Base-Backbone interact. energy: 0.133 local terms energy: -145.296639 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -437.587836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.587836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.271100 (E_RNA) where: Base-Base interactions energy: -272.611 where: short stacking energy: -118.710 Base-Backbone interact. energy: -0.151 local terms energy: -165.509550 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -437.468357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.468357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.946866 (E_RNA) where: Base-Base interactions energy: -300.828 where: short stacking energy: -124.350 Base-Backbone interact. energy: 1.219 local terms energy: -138.337491 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -404.284738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.284738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.476651 (E_RNA) where: Base-Base interactions energy: -269.417 where: short stacking energy: -115.486 Base-Backbone interact. energy: 2.607 local terms energy: -137.667345 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -357.313996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.313996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.364909 (E_RNA) where: Base-Base interactions energy: -237.990 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.350 local terms energy: -124.024907 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -588.428310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173284 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -172.024 Base-Backbone interact. energy: -1.292 local terms energy: -205.632072 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -565.579127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.579127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771582 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.318 local terms energy: -191.736614 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -558.306691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554403 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.859 local terms energy: -193.444992 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -582.496470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767430 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.161 local terms energy: -198.337487 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -463.984126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.984126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.214300 (E_RNA) where: Base-Base interactions energy: -307.210 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.437 local terms energy: -156.567219 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -446.435501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.435501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.692045 (E_RNA) where: Base-Base interactions energy: -301.310 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.599 local terms energy: -144.782519 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -451.611604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.611604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.986490 (E_RNA) where: Base-Base interactions energy: -300.339 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.136 local terms energy: -151.511597 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -425.410266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.410266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.951974 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.400 local terms energy: -141.611983 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -430.129401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.129401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.673051 (E_RNA) where: Base-Base interactions energy: -281.970 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.172 local terms energy: -148.530494 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -353.728358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.728358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.012120 (E_RNA) where: Base-Base interactions energy: -233.139 where: short stacking energy: -99.360 Base-Backbone interact. energy: 0.830 local terms energy: -122.702503 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -586.456845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990945 (E_RNA) where: Base-Base interactions energy: -380.075 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.135 local terms energy: -206.781497 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -580.370370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737817 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.227 local terms energy: -200.622258 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -568.878605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207255 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.190 local terms energy: -183.984881 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -569.956133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232934 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.114 local terms energy: -171.390469 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -467.344009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.344009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.599304 (E_RNA) where: Base-Base interactions energy: -310.735 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.403 local terms energy: -156.460976 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -481.653370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.653370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.729578 (E_RNA) where: Base-Base interactions energy: -315.170 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.849 local terms energy: -166.710489 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -441.754034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.754034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.618314 (E_RNA) where: Base-Base interactions energy: -285.036 where: short stacking energy: -126.605 Base-Backbone interact. energy: 0.718 local terms energy: -158.300004 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -435.115042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.115042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.246638 (E_RNA) where: Base-Base interactions energy: -295.985 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.124 local terms energy: -139.138264 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -398.282815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.282815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.531664 (E_RNA) where: Base-Base interactions energy: -266.141 where: short stacking energy: -113.212 Base-Backbone interact. energy: -0.757 local terms energy: -131.634232 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -367.732011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.732011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.962937 (E_RNA) where: Base-Base interactions energy: -247.523 where: short stacking energy: -104.535 Base-Backbone interact. energy: 0.353 local terms energy: -126.793034 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -595.235996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672634 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -168.918 Base-Backbone interact. energy: -1.678 local terms energy: -207.491927 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -604.950868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.950868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244272 (E_RNA) where: Base-Base interactions energy: -407.568 where: short stacking energy: -169.451 Base-Backbone interact. energy: -1.398 local terms energy: -196.279190 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -551.568738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.568738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158654 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.655 local terms energy: -193.482825 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -575.327157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958515 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -175.496 Base-Backbone interact. energy: 0.331 local terms energy: -182.463819 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -459.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.036111 (E_RNA) where: Base-Base interactions energy: -304.118 where: short stacking energy: -129.528 Base-Backbone interact. energy: -2.068 local terms energy: -153.849742 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -436.891827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.891827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.966906 (E_RNA) where: Base-Base interactions energy: -278.921 where: short stacking energy: -117.415 Base-Backbone interact. energy: 2.299 local terms energy: -161.344949 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -452.992153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.992153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.627359 (E_RNA) where: Base-Base interactions energy: -306.310 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.490 local terms energy: -146.827393 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -444.727125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.727125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142632 (E_RNA) where: Base-Base interactions energy: -292.731 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.000 local terms energy: -152.411148 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -433.855084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.855084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.542866 (E_RNA) where: Base-Base interactions energy: -276.097 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.962 local terms energy: -157.483501 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -344.737594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.737594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.241723 (E_RNA) where: Base-Base interactions energy: -220.353 where: short stacking energy: -90.534 Base-Backbone interact. energy: -0.857 local terms energy: -129.031650 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -597.133420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.495078 (E_RNA) where: Base-Base interactions energy: -396.908 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.478 local terms energy: -200.109197 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -570.079181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.079181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644811 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.295 local terms energy: -206.191877 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -576.005440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.005440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.079653 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.561 local terms energy: -189.627956 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -543.733149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.777398 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.165 local terms energy: -177.931799 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -470.586513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.586513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.916310 (E_RNA) where: Base-Base interactions energy: -291.257 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.207 local terms energy: -180.452042 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -451.754203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.703022 (E_RNA) where: Base-Base interactions energy: -283.855 where: short stacking energy: -133.763 Base-Backbone interact. energy: 0.560 local terms energy: -169.407558 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -460.912448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.912448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.597144 (E_RNA) where: Base-Base interactions energy: -313.610 where: short stacking energy: -123.230 Base-Backbone interact. energy: -0.670 local terms energy: -147.316633 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -418.548512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.548512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.970113 (E_RNA) where: Base-Base interactions energy: -287.658 where: short stacking energy: -119.367 Base-Backbone interact. energy: -0.499 local terms energy: -130.812559 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -407.516594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.516594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.329724 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -106.740 Base-Backbone interact. energy: -1.020 local terms energy: -152.705537 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -350.187631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.187631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.731126 (E_RNA) where: Base-Base interactions energy: -218.677 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.774 local terms energy: -135.280152 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -645.430899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.430899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.516669 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -186.691 Base-Backbone interact. energy: -1.169 local terms energy: -207.546053 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -592.029748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408262 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.680 local terms energy: -190.776159 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -572.259105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.259105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043317 (E_RNA) where: Base-Base interactions energy: -366.886 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.356 local terms energy: -205.800842 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -490.387669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.387669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.365835 (E_RNA) where: Base-Base interactions energy: -314.498 where: short stacking energy: -151.422 Base-Backbone interact. energy: 0.537 local terms energy: -177.405189 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -523.240255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.240255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480099 (E_RNA) where: Base-Base interactions energy: -374.943 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.567 local terms energy: -147.970757 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -509.671774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.898517 (E_RNA) where: Base-Base interactions energy: -346.316 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.354 local terms energy: -163.227845 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -430.953530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.953530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.852001 (E_RNA) where: Base-Base interactions energy: -270.841 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.748 local terms energy: -160.263254 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -418.301145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.301145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.959438 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -109.261 Base-Backbone interact. energy: -0.724 local terms energy: -150.336379 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -440.603657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.603657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.940071 (E_RNA) where: Base-Base interactions energy: -280.332 where: short stacking energy: -118.372 Base-Backbone interact. energy: 0.094 local terms energy: -160.701335 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -354.790598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.790598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.986768 (E_RNA) where: Base-Base interactions energy: -221.784 where: short stacking energy: -97.037 Base-Backbone interact. energy: 0.396 local terms energy: -136.598199 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -628.805764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.805764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.626481 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -178.450 Base-Backbone interact. energy: -0.394 local terms energy: -200.869011 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -594.415703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663671 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.277 local terms energy: -195.565766 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -549.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.990675 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.901 local terms energy: -175.586720 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -487.277573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.277573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.161288 (E_RNA) where: Base-Base interactions energy: -307.027 where: short stacking energy: -139.535 Base-Backbone interact. energy: -1.067 local terms energy: -180.066487 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -515.548640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.548640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347384 (E_RNA) where: Base-Base interactions energy: -338.224 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.276 local terms energy: -177.847922 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -504.801521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.801521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.071710 (E_RNA) where: Base-Base interactions energy: -333.075 where: short stacking energy: -144.801 Base-Backbone interact. energy: 0.061 local terms energy: -172.057794 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -437.742292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.742292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.987814 (E_RNA) where: Base-Base interactions energy: -298.087 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.653 local terms energy: -139.247694 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -426.964398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.964398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.811878 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -112.780 Base-Backbone interact. energy: -2.137 local terms energy: -153.149111 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -427.213236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.213236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.553328 (E_RNA) where: Base-Base interactions energy: -276.931 where: short stacking energy: -114.393 Base-Backbone interact. energy: 0.397 local terms energy: -151.019789 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -384.952873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.952873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.064339 (E_RNA) where: Base-Base interactions energy: -248.883 where: short stacking energy: -106.025 Base-Backbone interact. energy: -0.360 local terms energy: -139.821115 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -615.584888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.584888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.629593 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -185.548 Base-Backbone interact. energy: -0.936 local terms energy: -203.791179 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -593.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437603 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.487 local terms energy: -196.112010 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -543.836270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.836270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.243793 (E_RNA) where: Base-Base interactions energy: -359.477 where: short stacking energy: -154.305 Base-Backbone interact. energy: 0.289 local terms energy: -185.055987 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -520.449219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.449219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833051 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -137.956 Base-Backbone interact. energy: -2.240 local terms energy: -174.291871 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -493.855972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.855972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.327963 (E_RNA) where: Base-Base interactions energy: -317.517 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.334 local terms energy: -176.476898 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -504.824958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.824958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.290227 (E_RNA) where: Base-Base interactions energy: -332.046 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.167 local terms energy: -173.076526 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -443.072011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.072011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.843489 (E_RNA) where: Base-Base interactions energy: -292.781 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.151 local terms energy: -150.911725 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -424.034851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.034851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.715760 (E_RNA) where: Base-Base interactions energy: -273.861 where: short stacking energy: -122.363 Base-Backbone interact. energy: 1.149 local terms energy: -152.003813 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -407.521138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.521138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.604980 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -99.019 Base-Backbone interact. energy: -1.578 local terms energy: -148.009498 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -345.117192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.117192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.622574 (E_RNA) where: Base-Base interactions energy: -238.030 where: short stacking energy: -73.082 Base-Backbone interact. energy: 0.743 local terms energy: -112.336417 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -636.908387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.908387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.313745 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.695 local terms energy: -220.110492 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -571.230068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.947166 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.516 local terms energy: -194.644178 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -569.615005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819972 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -166.291 Base-Backbone interact. energy: -1.314 local terms energy: -192.427700 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -524.274957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.274957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.796428 (E_RNA) where: Base-Base interactions energy: -339.596 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.411 local terms energy: -184.789480 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -521.284177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.284177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.562322 (E_RNA) where: Base-Base interactions energy: -341.391 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.237 local terms energy: -179.934291 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -471.348064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.348064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.310126 (E_RNA) where: Base-Base interactions energy: -297.295 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.114 local terms energy: -174.901071 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -440.489683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.489683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.712603 (E_RNA) where: Base-Base interactions energy: -280.211 where: short stacking energy: -115.539 Base-Backbone interact. energy: -0.526 local terms energy: -159.975541 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -436.197018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.197018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.280114 (E_RNA) where: Base-Base interactions energy: -264.740 where: short stacking energy: -105.385 Base-Backbone interact. energy: -1.385 local terms energy: -170.155053 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -362.766612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.766612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.199536 (E_RNA) where: Base-Base interactions energy: -221.035 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.164 local terms energy: -145.000397 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -414.840093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.840093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.093681 (E_RNA) where: Base-Base interactions energy: -265.135 where: short stacking energy: -99.127 Base-Backbone interact. energy: 8.138 local terms energy: -158.097611 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -632.522553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.522553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.702710 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -180.289 Base-Backbone interact. energy: -0.644 local terms energy: -204.147192 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -598.489970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807989 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -167.155 Base-Backbone interact. energy: -1.890 local terms energy: -197.384570 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -558.302924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046977 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.811 local terms energy: -176.579862 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -541.709574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.709574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.459252 (E_RNA) where: Base-Base interactions energy: -345.112 where: short stacking energy: -140.112 Base-Backbone interact. energy: 0.167 local terms energy: -197.513640 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -522.704259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.704259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.805082 (E_RNA) where: Base-Base interactions energy: -365.325 where: short stacking energy: -145.364 Base-Backbone interact. energy: 0.194 local terms energy: -157.674210 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -482.593577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.593577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.871880 (E_RNA) where: Base-Base interactions energy: -318.085 where: short stacking energy: -132.574 Base-Backbone interact. energy: -0.234 local terms energy: -164.553116 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -449.927985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.927985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.341544 (E_RNA) where: Base-Base interactions energy: -292.437 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.344 local terms energy: -157.560557 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -421.730880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.730880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.164740 (E_RNA) where: Base-Base interactions energy: -281.010 where: short stacking energy: -117.960 Base-Backbone interact. energy: 0.384 local terms energy: -141.538959 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -369.440266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.440266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.507415 (E_RNA) where: Base-Base interactions energy: -220.478 where: short stacking energy: -96.562 Base-Backbone interact. energy: -0.742 local terms energy: -152.286979 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -389.317796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.317796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.899148 (E_RNA) where: Base-Base interactions energy: -249.825 where: short stacking energy: -103.050 Base-Backbone interact. energy: -1.362 local terms energy: -138.712578 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -612.213338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948157 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -184.729 Base-Backbone interact. energy: -0.434 local terms energy: -198.898496 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -576.845594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139844 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.816 local terms energy: -192.178499 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -553.320922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824450 (E_RNA) where: Base-Base interactions energy: -364.809 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.338 local terms energy: -188.677214 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -543.443599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.857722 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.320 local terms energy: -198.692455 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -539.343856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.343856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.545531 (E_RNA) where: Base-Base interactions energy: -363.205 where: short stacking energy: -158.565 Base-Backbone interact. energy: 1.171 local terms energy: -177.511533 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -480.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.423155 (E_RNA) where: Base-Base interactions energy: -319.746 where: short stacking energy: -134.827 Base-Backbone interact. energy: -1.549 local terms energy: -159.127723 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -451.749469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.749469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656557 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -122.768 Base-Backbone interact. energy: -1.289 local terms energy: -152.342084 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -436.303484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.303484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.591505 (E_RNA) where: Base-Base interactions energy: -287.918 where: short stacking energy: -105.119 Base-Backbone interact. energy: 0.539 local terms energy: -149.212334 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -413.829723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.829723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.650153 (E_RNA) where: Base-Base interactions energy: -270.939 where: short stacking energy: -120.879 Base-Backbone interact. energy: -1.697 local terms energy: -142.013631 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -360.450550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.450550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.549249 (E_RNA) where: Base-Base interactions energy: -230.513 where: short stacking energy: -101.757 Base-Backbone interact. energy: -1.043 local terms energy: -131.993117 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -615.139993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.139993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.422701 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.866 local terms energy: -197.717887 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -571.749080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767717 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -154.344 Base-Backbone interact. energy: -1.013 local terms energy: -184.090882 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -579.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040624 (E_RNA) where: Base-Base interactions energy: -394.788 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.458 local terms energy: -184.794242 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -550.100383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.100383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742698 (E_RNA) where: Base-Base interactions energy: -355.012 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.489 local terms energy: -195.241645 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -527.346854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.660045 (E_RNA) where: Base-Base interactions energy: -333.592 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.300 local terms energy: -194.767865 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -463.823421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.823421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.287052 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.369 local terms energy: -177.943197 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -452.371293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.371293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.087979 (E_RNA) where: Base-Base interactions energy: -293.248 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.266 local terms energy: -159.574094 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -420.048301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.048301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.117358 (E_RNA) where: Base-Base interactions energy: -286.871 where: short stacking energy: -104.158 Base-Backbone interact. energy: -1.448 local terms energy: -131.798753 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -434.611903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.611903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.928944 (E_RNA) where: Base-Base interactions energy: -262.948 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.930 local terms energy: -171.051213 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -366.148513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.148513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.550513 (E_RNA) where: Base-Base interactions energy: -218.504 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.425 local terms energy: -154.621999 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -619.856098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.856098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.703057 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -172.283 Base-Backbone interact. energy: 1.054 local terms energy: -200.143720 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -602.005231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133740 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -167.436 Base-Backbone interact. energy: -1.051 local terms energy: -203.066648 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -597.123047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310610 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.541 local terms energy: -192.760378 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -55.436 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -547.067626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.345916 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.537 local terms energy: -182.727998 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -560.450188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.450188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642954 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.690 local terms energy: -192.245014 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -441.821428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.821428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.450831 (E_RNA) where: Base-Base interactions energy: -294.496 where: short stacking energy: -124.931 Base-Backbone interact. energy: -1.047 local terms energy: -146.907341 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -441.158721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.158721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.655849 (E_RNA) where: Base-Base interactions energy: -287.932 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.453 local terms energy: -153.270703 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -401.011235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.011235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.409064 (E_RNA) where: Base-Base interactions energy: -257.656 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.896 local terms energy: -142.857124 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -424.534498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.534498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.280343 (E_RNA) where: Base-Base interactions energy: -274.989 where: short stacking energy: -113.154 Base-Backbone interact. energy: 0.941 local terms energy: -151.232354 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -357.618489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.618489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.588858 (E_RNA) where: Base-Base interactions energy: -218.113 where: short stacking energy: -83.222 Base-Backbone interact. energy: -2.690 local terms energy: -141.786090 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -621.612426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.612426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.427828 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.427 local terms energy: -196.525375 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -605.014283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.014283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.798215 (E_RNA) where: Base-Base interactions energy: -398.842 where: short stacking energy: -186.322 Base-Backbone interact. energy: -0.618 local terms energy: -206.337302 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -595.731861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122154 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.779 local terms energy: -199.512820 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -542.709483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.709483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.188681 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -160.925 Base-Backbone interact. energy: 2.112 local terms energy: -180.795923 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -529.089935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349757 (E_RNA) where: Base-Base interactions energy: -350.404 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.339 local terms energy: -179.607032 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -458.819670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.819670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.361924 (E_RNA) where: Base-Base interactions energy: -286.602 where: short stacking energy: -118.083 Base-Backbone interact. energy: 0.741 local terms energy: -173.501390 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -446.586676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.586676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.191812 (E_RNA) where: Base-Base interactions energy: -286.594 where: short stacking energy: -119.795 Base-Backbone interact. energy: 1.631 local terms energy: -162.228322 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -420.989828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.989828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.985995 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -121.560 Base-Backbone interact. energy: 0.332 local terms energy: -142.216389 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -415.431620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.431620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.343718 (E_RNA) where: Base-Base interactions energy: -275.572 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.361 local terms energy: -140.410792 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -362.084594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.084594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.490859 (E_RNA) where: Base-Base interactions energy: -231.088 where: short stacking energy: -96.817 Base-Backbone interact. energy: -1.103 local terms energy: -132.299930 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -618.390041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.390041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.863145 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.587 local terms energy: -208.721160 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -611.995109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.995109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.058315 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.468 local terms energy: -204.722091 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -558.481283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.481283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498729 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.535 local terms energy: -189.900928 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -566.445558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426491 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -141.071 Base-Backbone interact. energy: -1.046 local terms energy: -188.192000 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -511.248322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.248322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.646141 (E_RNA) where: Base-Base interactions energy: -341.768 where: short stacking energy: -140.272 Base-Backbone interact. energy: -1.043 local terms energy: -168.835292 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -457.329557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.329557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.482937 (E_RNA) where: Base-Base interactions energy: -296.073 where: short stacking energy: -132.670 Base-Backbone interact. energy: -1.019 local terms energy: -160.391602 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -448.231867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.231867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.720316 (E_RNA) where: Base-Base interactions energy: -292.447 where: short stacking energy: -114.133 Base-Backbone interact. energy: -0.342 local terms energy: -155.930683 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -430.006384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.006384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.976636 (E_RNA) where: Base-Base interactions energy: -275.567 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.238 local terms energy: -155.172006 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -374.790451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.790451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.579523 (E_RNA) where: Base-Base interactions energy: -237.500 where: short stacking energy: -99.822 Base-Backbone interact. energy: -0.362 local terms energy: -139.717612 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -362.682983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.682983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.060007 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -87.570 Base-Backbone interact. energy: 1.482 local terms energy: -121.849395 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -610.790332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.790332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.657169 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -179.056 Base-Backbone interact. energy: 0.452 local terms energy: -214.746661 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -590.143752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345806 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -178.877 Base-Backbone interact. energy: -0.532 local terms energy: -179.720194 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -548.270639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.270639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737027 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.453 local terms energy: -187.701545 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -518.480633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.480633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017428 (E_RNA) where: Base-Base interactions energy: -336.240 where: short stacking energy: -138.679 Base-Backbone interact. energy: 1.973 local terms energy: -184.750305 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -547.026914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.026914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932207 (E_RNA) where: Base-Base interactions energy: -357.826 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.373 local terms energy: -189.732877 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -464.871718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.871718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.401336 (E_RNA) where: Base-Base interactions energy: -292.150 where: short stacking energy: -124.951 Base-Backbone interact. energy: 0.100 local terms energy: -174.351948 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -465.558519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.558519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.982367 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.715 local terms energy: -159.859749 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -390.497128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.497128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.863307 (E_RNA) where: Base-Base interactions energy: -253.410 where: short stacking energy: -114.231 Base-Backbone interact. energy: 1.106 local terms energy: -144.559140 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -419.534731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.534731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.676024 (E_RNA) where: Base-Base interactions energy: -272.250 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.954 local terms energy: -146.472151 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -393.373320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.373320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.443311 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -95.555 Base-Backbone interact. energy: 1.443 local terms energy: -153.711852 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -620.363507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.363507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.616616 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -187.224 Base-Backbone interact. energy: 0.222 local terms energy: -204.512351 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -580.510382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697461 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.834 local terms energy: -200.105512 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -551.701141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973448 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.443 local terms energy: -188.628779 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -547.788574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087821 (E_RNA) where: Base-Base interactions energy: -365.480 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.409 local terms energy: -182.198385 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -526.993263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.105877 (E_RNA) where: Base-Base interactions energy: -357.869 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.945 local terms energy: -168.291670 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -443.581798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.581798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.822075 (E_RNA) where: Base-Base interactions energy: -292.479 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.455 local terms energy: -150.887204 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -456.672100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.672100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.613376 (E_RNA) where: Base-Base interactions energy: -298.752 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.583 local terms energy: -158.278364 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -381.099794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.099794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.364762 (E_RNA) where: Base-Base interactions energy: -234.882 where: short stacking energy: -97.225 Base-Backbone interact. energy: -1.807 local terms energy: -148.675892 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -415.551049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.551049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.041684 (E_RNA) where: Base-Base interactions energy: -256.376 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.459 local terms energy: -159.205950 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -378.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471425 (E_RNA) where: Base-Base interactions energy: -244.556 where: short stacking energy: -95.040 Base-Backbone interact. energy: -1.485 local terms energy: -133.429955 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -616.921316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.921316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084374 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.277 local terms energy: -203.950836 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -605.104311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.104311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.896882 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.519 local terms energy: -211.606233 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -551.431843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.998079 (E_RNA) where: Base-Base interactions energy: -359.796 where: short stacking energy: -146.419 Base-Backbone interact. energy: -1.046 local terms energy: -191.155893 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -547.759295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238812 (E_RNA) where: Base-Base interactions energy: -364.220 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.666 local terms energy: -183.351951 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -501.466673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.882306 (E_RNA) where: Base-Base interactions energy: -334.491 where: short stacking energy: -135.432 Base-Backbone interact. energy: 0.557 local terms energy: -167.948789 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -463.975453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.975453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.167359 (E_RNA) where: Base-Base interactions energy: -303.649 where: short stacking energy: -132.808 Base-Backbone interact. energy: 1.640 local terms energy: -163.158197 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -459.117034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.117034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.820475 (E_RNA) where: Base-Base interactions energy: -287.412 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.621 local terms energy: -171.787499 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -426.604788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.604788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.889813 (E_RNA) where: Base-Base interactions energy: -282.573 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.649 local terms energy: -143.668058 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -372.038656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.779478 (E_RNA) where: Base-Base interactions energy: -231.879 where: short stacking energy: -95.348 Base-Backbone interact. energy: -1.131 local terms energy: -141.769548 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -352.824500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.824500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.819293 (E_RNA) where: Base-Base interactions energy: -234.976 where: short stacking energy: -106.884 Base-Backbone interact. energy: 0.141 local terms energy: -121.984710 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -623.068910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.068910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.587498 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -180.498 Base-Backbone interact. energy: -0.575 local terms energy: -208.641584 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -597.356039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.356039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662386 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.339 local terms energy: -192.240120 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -564.546780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494468 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.940 local terms energy: -191.519493 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -538.414972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.239493 (E_RNA) where: Base-Base interactions energy: -344.219 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.992 local terms energy: -194.028373 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -504.174375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.174375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.426651 (E_RNA) where: Base-Base interactions energy: -331.980 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.120 local terms energy: -172.326598 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -452.532764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.532764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.985850 (E_RNA) where: Base-Base interactions energy: -298.473 where: short stacking energy: -127.324 Base-Backbone interact. energy: -1.694 local terms energy: -152.819233 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -461.580751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.580751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.784750 (E_RNA) where: Base-Base interactions energy: -302.604 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.628 local terms energy: -158.552786 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -410.938755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.938755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.218586 (E_RNA) where: Base-Base interactions energy: -259.052 where: short stacking energy: -108.032 Base-Backbone interact. energy: -1.260 local terms energy: -151.907070 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -388.305274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.305274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.073881 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -109.591 Base-Backbone interact. energy: -0.489 local terms energy: -127.888319 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -394.386170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.386170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.811916 (E_RNA) where: Base-Base interactions energy: -251.015 where: short stacking energy: -109.908 Base-Backbone interact. energy: -1.076 local terms energy: -145.721413 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -631.858413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.858413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.285488 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -182.036 Base-Backbone interact. energy: -0.249 local terms energy: -205.427109 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -576.403167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668810 (E_RNA) where: Base-Base interactions energy: -386.846 where: short stacking energy: -170.033 Base-Backbone interact. energy: 0.481 local terms energy: -190.303127 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -568.102876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.311940 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.659 local terms energy: -186.632321 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -509.649129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.824651 (E_RNA) where: Base-Base interactions energy: -348.014 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.722 local terms energy: -161.088676 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -497.791782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.791782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880819 (E_RNA) where: Base-Base interactions energy: -338.816 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.880 local terms energy: -158.184038 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -461.699238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.699238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594577 (E_RNA) where: Base-Base interactions energy: -291.117 where: short stacking energy: -131.296 Base-Backbone interact. energy: -0.443 local terms energy: -171.034827 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -433.441328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.441328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.027808 (E_RNA) where: Base-Base interactions energy: -284.081 where: short stacking energy: -117.231 Base-Backbone interact. energy: -1.077 local terms energy: -148.869215 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -432.443514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.443514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.205566 (E_RNA) where: Base-Base interactions energy: -279.412 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.812 local terms energy: -152.980879 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -394.999544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.999544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.375689 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.523 local terms energy: -146.873617 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -350.318075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.318075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.062403 (E_RNA) where: Base-Base interactions energy: -234.569 where: short stacking energy: -98.553 Base-Backbone interact. energy: -0.772 local terms energy: -121.721368 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -618.653622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.653622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.278387 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -181.125 Base-Backbone interact. energy: -0.582 local terms energy: -211.728930 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -578.956497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531231 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.604 local terms energy: -198.674324 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -543.158622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.158622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502493 (E_RNA) where: Base-Base interactions energy: -368.938 where: short stacking energy: -149.030 Base-Backbone interact. energy: -1.371 local terms energy: -173.193762 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -562.221271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311595 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.246 local terms energy: -181.222361 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -492.510157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.510157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624188 (E_RNA) where: Base-Base interactions energy: -323.882 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.278 local terms energy: -168.463395 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -513.044210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.044210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.445853 (E_RNA) where: Base-Base interactions energy: -342.953 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.291 local terms energy: -170.202227 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -433.267903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.267903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.543227 (E_RNA) where: Base-Base interactions energy: -282.174 where: short stacking energy: -113.564 Base-Backbone interact. energy: -1.148 local terms energy: -150.220929 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -415.420819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.420819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.741655 (E_RNA) where: Base-Base interactions energy: -274.714 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.364 local terms energy: -141.663785 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -370.083358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.083358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613704 (E_RNA) where: Base-Base interactions energy: -231.914 where: short stacking energy: -94.238 Base-Backbone interact. energy: 0.448 local terms energy: -139.147929 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -401.152359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.152359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.646169 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -111.456 Base-Backbone interact. energy: 1.091 local terms energy: -150.043534 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -622.505866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.505866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.039994 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -173.532 Base-Backbone interact. energy: 0.180 local terms energy: -205.738171 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -578.071366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280315 (E_RNA) where: Base-Base interactions energy: -378.941 where: short stacking energy: -164.351 Base-Backbone interact. energy: -1.991 local terms energy: -197.349009 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -546.209712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.209712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544216 (E_RNA) where: Base-Base interactions energy: -365.638 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.283 local terms energy: -180.623314 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -575.052556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.712132 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.491 local terms energy: -190.072785 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -470.476954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.731355 (E_RNA) where: Base-Base interactions energy: -301.293 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.261 local terms energy: -169.177940 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -481.127926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.127926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.703679 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -133.976 Base-Backbone interact. energy: -1.774 local terms energy: -163.045514 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -449.326433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.326433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.770557 (E_RNA) where: Base-Base interactions energy: -282.235 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.884 local terms energy: -166.651686 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -450.967682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.967682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350925 (E_RNA) where: Base-Base interactions energy: -272.663 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.224 local terms energy: -178.463802 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -366.754939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.754939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.915518 (E_RNA) where: Base-Base interactions energy: -237.362 where: short stacking energy: -91.211 Base-Backbone interact. energy: -2.080 local terms energy: -127.473689 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -389.438865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.438865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.582586 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -107.136 Base-Backbone interact. energy: 0.881 local terms energy: -140.969552 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -577.935860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.935860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664753 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -168.133 Base-Backbone interact. energy: -1.236 local terms energy: -192.578926 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -605.671239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.144682 (E_RNA) where: Base-Base interactions energy: -393.061 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.499 local terms energy: -212.584316 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -595.953521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982112 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -175.281 Base-Backbone interact. energy: 1.205 local terms energy: -192.399677 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -542.803264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.704280 (E_RNA) where: Base-Base interactions energy: -360.565 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.354 local terms energy: -182.785236 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -504.393753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.393753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.849050 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -127.816 Base-Backbone interact. energy: -1.085 local terms energy: -156.847831 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -443.801530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.801530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.290248 (E_RNA) where: Base-Base interactions energy: -287.519 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.712 local terms energy: -156.058546 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -444.341031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.341031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.094698 (E_RNA) where: Base-Base interactions energy: -290.146 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.277 local terms energy: -154.671240 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -464.978361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.978361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.054840 (E_RNA) where: Base-Base interactions energy: -308.981 where: short stacking energy: -123.517 Base-Backbone interact. energy: -0.700 local terms energy: -156.373366 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -405.494519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.494519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.638108 (E_RNA) where: Base-Base interactions energy: -277.287 where: short stacking energy: -102.515 Base-Backbone interact. energy: -1.168 local terms energy: -127.183235 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -397.801659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.801659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.999437 (E_RNA) where: Base-Base interactions energy: -251.480 where: short stacking energy: -100.621 Base-Backbone interact. energy: -0.500 local terms energy: -146.019639 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -600.486189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.486189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830450 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -183.975 Base-Backbone interact. energy: -0.323 local terms energy: -196.895343 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -605.178785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.178785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.758065 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.453 local terms energy: -197.075231 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -596.811408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828576 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -175.632 Base-Backbone interact. energy: -0.404 local terms energy: -203.647626 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -536.412746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.412746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721928 (E_RNA) where: Base-Base interactions energy: -349.803 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.448 local terms energy: -186.471664 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -506.696859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.074418 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.906 local terms energy: -164.379048 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -458.540783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.540783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.649564 (E_RNA) where: Base-Base interactions energy: -301.358 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.244 local terms energy: -157.047687 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -427.381001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.381001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.774362 (E_RNA) where: Base-Base interactions energy: -261.877 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.880 local terms energy: -165.018121 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -430.272714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.272714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.571952 (E_RNA) where: Base-Base interactions energy: -273.561 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.144 local terms energy: -156.866557 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -447.470389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.470389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.586271 (E_RNA) where: Base-Base interactions energy: -281.027 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.401 local terms energy: -167.158597 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -370.502611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.502611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.175512 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -91.555 Base-Backbone interact. energy: -0.834 local terms energy: -135.816450 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -611.315885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.315885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.134011 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -169.671 Base-Backbone interact. energy: 0.725 local terms energy: -204.432526 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.179989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001586 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -178.078 Base-Backbone interact. energy: 1.176 local terms energy: -202.102605 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.607355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081727 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.445 local terms energy: -182.090992 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -545.860483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.860483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187761 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.269 local terms energy: -181.279910 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -517.483922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.483922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.713149 (E_RNA) where: Base-Base interactions energy: -349.102 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.839 local terms energy: -167.771476 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -450.466634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.887227 (E_RNA) where: Base-Base interactions energy: -296.970 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.087 local terms energy: -153.830581 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -470.069228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.069228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.369880 (E_RNA) where: Base-Base interactions energy: -310.173 where: short stacking energy: -120.112 Base-Backbone interact. energy: -0.176 local terms energy: -160.020664 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -420.947413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.947413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.342825 (E_RNA) where: Base-Base interactions energy: -271.714 where: short stacking energy: -117.609 Base-Backbone interact. energy: 0.696 local terms energy: -150.325035 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -425.602984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.602984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.504818 (E_RNA) where: Base-Base interactions energy: -274.309 where: short stacking energy: -136.199 Base-Backbone interact. energy: 1.538 local terms energy: -153.733964 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -387.791955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.791955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.016748 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -108.963 Base-Backbone interact. energy: -1.034 local terms energy: -128.532626 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -623.844271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.844271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.423959 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -179.825 Base-Backbone interact. energy: -1.016 local terms energy: -206.330262 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -577.451442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.451442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742524 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.179 local terms energy: -186.570050 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -552.941393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225901 (E_RNA) where: Base-Base interactions energy: -377.826 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.652 local terms energy: -174.748481 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -559.687360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.687360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087975 (E_RNA) where: Base-Base interactions energy: -369.921 where: short stacking energy: -161.687 Base-Backbone interact. energy: -1.661 local terms energy: -188.505599 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -522.180465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.180465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.537224 (E_RNA) where: Base-Base interactions energy: -337.347 where: short stacking energy: -143.358 Base-Backbone interact. energy: 0.797 local terms energy: -185.987635 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -461.051822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.051822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.010706 (E_RNA) where: Base-Base interactions energy: -293.040 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.615 local terms energy: -169.355395 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -463.490808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.490808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.027419 (E_RNA) where: Base-Base interactions energy: -294.909 where: short stacking energy: -134.520 Base-Backbone interact. energy: 0.385 local terms energy: -169.503216 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -445.957763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.957763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.813952 (E_RNA) where: Base-Base interactions energy: -285.985 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.474 local terms energy: -160.354901 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -403.231787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.231787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.209023 (E_RNA) where: Base-Base interactions energy: -271.291 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.791 local terms energy: -132.127296 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -393.613300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.613300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.060614 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -108.126 Base-Backbone interact. energy: 0.307 local terms energy: -130.759931 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -629.561230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.561230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.684677 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -192.354 Base-Backbone interact. energy: -0.311 local terms energy: -207.987772 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -597.140344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.960539 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -171.240 Base-Backbone interact. energy: -2.345 local terms energy: -209.171117 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -582.027363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538742 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.150 local terms energy: -199.600252 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -544.633706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568764 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -147.923 Base-Backbone interact. energy: -1.158 local terms energy: -185.534008 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -489.262945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.262945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.932640 (E_RNA) where: Base-Base interactions energy: -318.266 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.439 local terms energy: -171.227571 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -505.575872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.575872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.129700 (E_RNA) where: Base-Base interactions energy: -340.885 where: short stacking energy: -153.087 Base-Backbone interact. energy: 1.491 local terms energy: -166.736266 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -432.586102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.586102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.126430 (E_RNA) where: Base-Base interactions energy: -283.609 where: short stacking energy: -132.686 Base-Backbone interact. energy: -0.199 local terms energy: -150.318134 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -424.393617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.393617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.241582 (E_RNA) where: Base-Base interactions energy: -279.967 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.080 local terms energy: -145.194620 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -390.509278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.509278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.931643 (E_RNA) where: Base-Base interactions energy: -247.811 where: short stacking energy: -118.860 Base-Backbone interact. energy: 0.188 local terms energy: -148.308871 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -392.692098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.692098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.468969 (E_RNA) where: Base-Base interactions energy: -258.988 where: short stacking energy: -92.595 Base-Backbone interact. energy: 0.255 local terms energy: -134.736282 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -633.141658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.141658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.740285 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -183.793 Base-Backbone interact. energy: 0.465 local terms energy: -214.493878 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -589.321887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.647503 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.470 local terms energy: -201.357235 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -558.495697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.495697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918369 (E_RNA) where: Base-Base interactions energy: -361.965 where: short stacking energy: -169.890 Base-Backbone interact. energy: -3.030 local terms energy: -193.923593 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -557.409583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.888975 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.660 local terms energy: -182.323411 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -523.852643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.852643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.258846 (E_RNA) where: Base-Base interactions energy: -349.399 where: short stacking energy: -142.811 Base-Backbone interact. energy: 0.545 local terms energy: -175.404697 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -503.684471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.684471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.798433 (E_RNA) where: Base-Base interactions energy: -318.594 where: short stacking energy: -136.644 Base-Backbone interact. energy: -1.371 local terms energy: -184.832974 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -441.028289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.028289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.501500 (E_RNA) where: Base-Base interactions energy: -270.917 where: short stacking energy: -109.081 Base-Backbone interact. energy: 0.100 local terms energy: -170.684558 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -414.264707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.264707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.189371 (E_RNA) where: Base-Base interactions energy: -256.544 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.537 local terms energy: -158.108718 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -409.955220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.955220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.479699 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -101.890 Base-Backbone interact. energy: -0.610 local terms energy: -157.863691 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -398.950410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.950410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.623616 (E_RNA) where: Base-Base interactions energy: -259.079 where: short stacking energy: -106.255 Base-Backbone interact. energy: -1.276 local terms energy: -139.269392 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -630.464541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.464541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.639652 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -192.353 Base-Backbone interact. energy: 0.870 local terms energy: -213.903014 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -585.754790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197541 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.376 local terms energy: -192.701844 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -577.625460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.366630 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.276 local terms energy: -195.485411 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -532.204188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.204188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.118779 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.936 local terms energy: -182.183449 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -529.419357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.419357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.133442 (E_RNA) where: Base-Base interactions energy: -361.103 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.314 local terms energy: -168.716093 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -524.182118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.182118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.861048 (E_RNA) where: Base-Base interactions energy: -345.513 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.530 local terms energy: -178.818447 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -448.383309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.383309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.891865 (E_RNA) where: Base-Base interactions energy: -280.554 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.602 local terms energy: -167.735623 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -437.581510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865737 (E_RNA) where: Base-Base interactions energy: -295.873 where: short stacking energy: -129.122 Base-Backbone interact. energy: 0.116 local terms energy: -143.108356 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -396.333669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.333669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.737483 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.326 local terms energy: -134.785303 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -384.137196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.137196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.999461 (E_RNA) where: Base-Base interactions energy: -255.657 where: short stacking energy: -101.044 Base-Backbone interact. energy: -0.693 local terms energy: -128.648889 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -612.174072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.174072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.389811 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -165.524 Base-Backbone interact. energy: 0.124 local terms energy: -206.904264 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -592.907739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.413679 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.467 local terms energy: -203.372484 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -558.985018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.210403 (E_RNA) where: Base-Base interactions energy: -380.914 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.541 local terms energy: -177.755443 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -531.395277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.395277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920778 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.497 local terms energy: -178.220633 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -520.815726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.815726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.454604 (E_RNA) where: Base-Base interactions energy: -342.599 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.288 local terms energy: -178.567352 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -473.930959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.930959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402770 (E_RNA) where: Base-Base interactions energy: -302.004 where: short stacking energy: -115.353 Base-Backbone interact. energy: -0.614 local terms energy: -171.784679 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -491.844292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.943273 (E_RNA) where: Base-Base interactions energy: -331.479 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.437 local terms energy: -161.027258 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -415.253995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.253995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.196910 (E_RNA) where: Base-Base interactions energy: -254.036 where: short stacking energy: -104.479 Base-Backbone interact. energy: -1.871 local terms energy: -160.289888 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -432.502836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.502836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.188591 (E_RNA) where: Base-Base interactions energy: -283.942 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.126 local terms energy: -149.120685 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -390.767925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.767925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.975919 (E_RNA) where: Base-Base interactions energy: -247.914 where: short stacking energy: -102.866 Base-Backbone interact. energy: -0.202 local terms energy: -142.859749 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -619.729566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.729566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.738110 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.442 local terms energy: -207.864263 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -602.320781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440742 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -166.687 Base-Backbone interact. energy: 1.018 local terms energy: -206.269102 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -550.836110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.836110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513142 (E_RNA) where: Base-Base interactions energy: -369.100 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.500 local terms energy: -181.912732 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -546.402036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047631 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.722 local terms energy: -182.790374 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -528.876866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.944701 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.136 local terms energy: -177.335484 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -449.119520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.119520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.628333 (E_RNA) where: Base-Base interactions energy: -281.951 where: short stacking energy: -113.311 Base-Backbone interact. energy: 0.279 local terms energy: -167.956087 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -498.473449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.473449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.149457 (E_RNA) where: Base-Base interactions energy: -334.880 where: short stacking energy: -142.530 Base-Backbone interact. energy: 0.996 local terms energy: -165.265823 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -445.561244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.561244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.944270 (E_RNA) where: Base-Base interactions energy: -277.810 where: short stacking energy: -112.496 Base-Backbone interact. energy: -0.380 local terms energy: -167.754267 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -439.848896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.848896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850141 (E_RNA) where: Base-Base interactions energy: -277.981 where: short stacking energy: -109.339 Base-Backbone interact. energy: -1.093 local terms energy: -161.776627 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -421.279170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.279170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.817594 (E_RNA) where: Base-Base interactions energy: -272.078 where: short stacking energy: -100.865 Base-Backbone interact. energy: 0.615 local terms energy: -150.354553 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -605.292526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.292526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699566 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -167.722 Base-Backbone interact. energy: -1.565 local terms energy: -204.136035 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -607.558349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784985 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -178.628 Base-Backbone interact. energy: 0.306 local terms energy: -206.715729 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -567.694704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204378 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.333 local terms energy: -194.641957 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -544.822570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.084385 (E_RNA) where: Base-Base interactions energy: -355.676 where: short stacking energy: -144.800 Base-Backbone interact. energy: -0.558 local terms energy: -188.849866 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -519.825734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.825734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.825734 (E_RNA) where: Base-Base interactions energy: -346.549 where: short stacking energy: -134.706 Base-Backbone interact. energy: -1.151 local terms energy: -172.125653 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -451.859834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.859834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.329784 (E_RNA) where: Base-Base interactions energy: -276.935 where: short stacking energy: -116.784 Base-Backbone interact. energy: -1.786 local terms energy: -173.608815 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -460.170420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.170420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.778002 (E_RNA) where: Base-Base interactions energy: -306.730 where: short stacking energy: -130.096 Base-Backbone interact. energy: 0.198 local terms energy: -155.246387 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -443.331450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.331450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.960545 (E_RNA) where: Base-Base interactions energy: -294.208 where: short stacking energy: -130.047 Base-Backbone interact. energy: 0.832 local terms energy: -150.584836 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -429.708484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.708484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.303679 (E_RNA) where: Base-Base interactions energy: -282.511 where: short stacking energy: -126.462 Base-Backbone interact. energy: -2.505 local terms energy: -145.287585 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -426.600613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.600613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.785329 (E_RNA) where: Base-Base interactions energy: -296.455 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.923 local terms energy: -129.406688 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -602.060011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483822 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -167.846 Base-Backbone interact. energy: 1.147 local terms energy: -214.670698 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -589.989369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.317029 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.971 local terms energy: -200.871188 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -560.675320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.073975 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -153.762 Base-Backbone interact. energy: 3.252 local terms energy: -196.861289 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -541.684328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.684328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320892 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.673 local terms energy: -182.034253 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -528.415332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.415332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844891 (E_RNA) where: Base-Base interactions energy: -355.008 where: short stacking energy: -146.837 Base-Backbone interact. energy: 1.841 local terms energy: -175.678604 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -462.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.696031 (E_RNA) where: Base-Base interactions energy: -301.674 where: short stacking energy: -129.794 Base-Backbone interact. energy: -0.114 local terms energy: -160.908499 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -436.565467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.565467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.684136 (E_RNA) where: Base-Base interactions energy: -279.672 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.888 local terms energy: -156.124041 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -426.683241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.683241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.026235 (E_RNA) where: Base-Base interactions energy: -283.448 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.771 local terms energy: -145.807694 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -416.163156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.163156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.416379 (E_RNA) where: Base-Base interactions energy: -269.415 where: short stacking energy: -120.374 Base-Backbone interact. energy: -1.398 local terms energy: -146.602619 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -374.773987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.773987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.169996 (E_RNA) where: Base-Base interactions energy: -240.189 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.261 local terms energy: -134.719869 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -609.022997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.749242 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.259 local terms energy: -194.772011 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -605.744672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.222002 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.535 local terms energy: -198.467294 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -571.274782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747615 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.469 local terms energy: -181.846453 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -547.993495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.993495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372460 (E_RNA) where: Base-Base interactions energy: -362.419 where: short stacking energy: -155.058 Base-Backbone interact. energy: 0.536 local terms energy: -186.489490 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -518.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237401 (E_RNA) where: Base-Base interactions energy: -341.874 where: short stacking energy: -138.871 Base-Backbone interact. energy: 2.672 local terms energy: -180.034932 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -451.697029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.697029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.967352 (E_RNA) where: Base-Base interactions energy: -299.126 where: short stacking energy: -133.137 Base-Backbone interact. energy: 0.241 local terms energy: -153.083231 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -449.753921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.753921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606527 (E_RNA) where: Base-Base interactions energy: -296.561 where: short stacking energy: -115.167 Base-Backbone interact. energy: 0.398 local terms energy: -154.443137 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -421.590231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.590231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.802843 (E_RNA) where: Base-Base interactions energy: -274.052 where: short stacking energy: -124.440 Base-Backbone interact. energy: 0.689 local terms energy: -148.439286 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -419.134258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.134258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.499945 (E_RNA) where: Base-Base interactions energy: -265.543 where: short stacking energy: -116.207 Base-Backbone interact. energy: -1.879 local terms energy: -152.078114 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -391.465867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.465867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.672413 (E_RNA) where: Base-Base interactions energy: -247.150 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.282 local terms energy: -144.240052 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -628.458029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.458029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.131580 (E_RNA) where: Base-Base interactions energy: -412.909 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.806 local terms energy: -215.416658 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -54.325 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -601.131146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895542 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.216 local terms energy: -203.416739 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -544.612781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.881157 (E_RNA) where: Base-Base interactions energy: -352.732 where: short stacking energy: -151.807 Base-Backbone interact. energy: -1.445 local terms energy: -190.704665 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -547.927286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.927286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.038012 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -152.951 Base-Backbone interact. energy: -1.430 local terms energy: -185.578620 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -518.566367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.566367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.970456 (E_RNA) where: Base-Base interactions energy: -346.848 where: short stacking energy: -144.915 Base-Backbone interact. energy: 0.269 local terms energy: -172.391153 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -447.841817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.841817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.226210 (E_RNA) where: Base-Base interactions energy: -291.054 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.627 local terms energy: -156.545637 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -441.033626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.033626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.481862 (E_RNA) where: Base-Base interactions energy: -289.190 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.499 local terms energy: -152.791941 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -433.919824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.919824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.728774 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -122.936 Base-Backbone interact. energy: -0.812 local terms energy: -150.220538 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -393.326481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.326481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965473 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -104.091 Base-Backbone interact. energy: -0.537 local terms energy: -128.924986 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -393.429801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.429801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.649922 (E_RNA) where: Base-Base interactions energy: -248.413 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.169 local terms energy: -145.067917 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -609.059071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.059071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804976 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -176.485 Base-Backbone interact. energy: -0.354 local terms energy: -190.254145 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -609.775636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.211932 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -191.016 Base-Backbone interact. energy: 0.623 local terms energy: -189.067308 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -567.050438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.154515 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -167.268 Base-Backbone interact. energy: -1.069 local terms energy: -174.539477 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -544.519884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.871151 (E_RNA) where: Base-Base interactions energy: -347.530 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.695 local terms energy: -196.646028 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -513.643715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.643715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112906 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.420 local terms energy: -170.923482 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -447.471417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.471417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.587709 (E_RNA) where: Base-Base interactions energy: -289.818 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.519 local terms energy: -157.250514 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -436.916850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.916850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.889034 (E_RNA) where: Base-Base interactions energy: -273.882 where: short stacking energy: -110.201 Base-Backbone interact. energy: -5.510 local terms energy: -158.497002 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -447.250285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.250285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.715775 (E_RNA) where: Base-Base interactions energy: -299.484 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.350 local terms energy: -147.882135 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -406.007392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.007392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.371754 (E_RNA) where: Base-Base interactions energy: -262.039 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.947 local terms energy: -143.385578 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -399.283766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.283766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.297499 (E_RNA) where: Base-Base interactions energy: -256.448 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.198 local terms energy: -143.651189 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -623.000371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.000371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.815017 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -182.404 Base-Backbone interact. energy: 0.062 local terms energy: -192.369278 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -613.801339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.801339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.577364 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.258 local terms energy: -194.804272 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -560.717915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.717915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.971102 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.377 local terms energy: -191.490588 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -547.811026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600999 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -145.361 Base-Backbone interact. energy: -1.402 local terms energy: -175.255935 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -534.254089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.511039 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.487 local terms energy: -172.357734 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -488.442118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.442118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.818876 (E_RNA) where: Base-Base interactions energy: -327.299 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.246 local terms energy: -161.273850 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -468.749091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.432349 (E_RNA) where: Base-Base interactions energy: -308.841 where: short stacking energy: -130.612 Base-Backbone interact. energy: -0.154 local terms energy: -160.437393 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -447.435570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.435570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.265706 (E_RNA) where: Base-Base interactions energy: -298.856 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.172 local terms energy: -149.237876 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -410.381858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.381858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.920221 (E_RNA) where: Base-Base interactions energy: -256.052 where: short stacking energy: -95.475 Base-Backbone interact. energy: 0.276 local terms energy: -155.144390 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -391.703427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.855890 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -104.529 Base-Backbone interact. energy: -1.994 local terms energy: -130.458612 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -619.507525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.507525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.939350 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.870 local terms energy: -204.331600 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -620.999092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.999092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.901353 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.213 local terms energy: -215.973038 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -560.195260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.389694 (E_RNA) where: Base-Base interactions energy: -379.920 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.882 local terms energy: -179.587775 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -547.386737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394575 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -148.841 Base-Backbone interact. energy: 0.626 local terms energy: -178.299454 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -552.373841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597147 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.512 local terms energy: -181.487211 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -452.997961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.997961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.508430 (E_RNA) where: Base-Base interactions energy: -283.063 where: short stacking energy: -130.744 Base-Backbone interact. energy: -1.098 local terms energy: -169.347544 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -433.038970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.038970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.506047 (E_RNA) where: Base-Base interactions energy: -280.934 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.458 local terms energy: -152.113352 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -435.829012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.829012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.203294 (E_RNA) where: Base-Base interactions energy: -279.245 where: short stacking energy: -119.898 Base-Backbone interact. energy: -1.711 local terms energy: -155.247226 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -409.290389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.290389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.210892 (E_RNA) where: Base-Base interactions energy: -265.286 where: short stacking energy: -107.302 Base-Backbone interact. energy: 0.125 local terms energy: -145.050128 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -394.733567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.733567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.014469 (E_RNA) where: Base-Base interactions energy: -271.848 where: short stacking energy: -117.820 Base-Backbone interact. energy: 0.712 local terms energy: -123.878509 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -620.541637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.541637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.150017 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -178.492 Base-Backbone interact. energy: -0.445 local terms energy: -209.559954 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -612.224193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.224193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.591746 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.174 local terms energy: -205.182832 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -550.397296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.397296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.594681 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.581 local terms energy: -181.975747 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -523.054989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758849 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -150.507 Base-Backbone interact. energy: -1.058 local terms energy: -159.766107 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -527.102192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.102192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530207 (E_RNA) where: Base-Base interactions energy: -352.922 where: short stacking energy: -148.397 Base-Backbone interact. energy: 1.225 local terms energy: -175.834085 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -472.249540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.249540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.084601 (E_RNA) where: Base-Base interactions energy: -305.437 where: short stacking energy: -131.898 Base-Backbone interact. energy: -1.544 local terms energy: -166.104232 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -459.345891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.345891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.648464 (E_RNA) where: Base-Base interactions energy: -297.490 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.406 local terms energy: -161.752505 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -415.995518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.995518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.470589 (E_RNA) where: Base-Base interactions energy: -269.316 where: short stacking energy: -129.134 Base-Backbone interact. energy: 1.572 local terms energy: -150.726816 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -411.299016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.299016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.405980 (E_RNA) where: Base-Base interactions energy: -274.964 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.364 local terms energy: -137.077101 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -386.055312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.055312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.485676 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.538 local terms energy: -122.851000 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -615.983762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.983762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.810495 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -179.325 Base-Backbone interact. energy: -0.076 local terms energy: -207.221525 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -624.990681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.990681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.008688 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -184.791 Base-Backbone interact. energy: -0.278 local terms energy: -206.106791 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -575.922335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.922335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509833 (E_RNA) where: Base-Base interactions energy: -371.209 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.445 local terms energy: -204.855521 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -529.053244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.053244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506429 (E_RNA) where: Base-Base interactions energy: -341.363 where: short stacking energy: -142.603 Base-Backbone interact. energy: 0.142 local terms energy: -188.285834 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -516.770092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.734099 (E_RNA) where: Base-Base interactions energy: -339.061 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.398 local terms energy: -178.275918 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -473.215920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.215920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.657083 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -147.273 Base-Backbone interact. energy: -1.568 local terms energy: -159.626106 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -470.254083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.254083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.315005 (E_RNA) where: Base-Base interactions energy: -309.333 where: short stacking energy: -142.556 Base-Backbone interact. energy: 0.482 local terms energy: -162.463865 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -438.337412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.337412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.708744 (E_RNA) where: Base-Base interactions energy: -288.299 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.517 local terms energy: -149.892871 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -404.572733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.572733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.292486 (E_RNA) where: Base-Base interactions energy: -267.609 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.730 local terms energy: -136.953402 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -396.932568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.932568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.896993 (E_RNA) where: Base-Base interactions energy: -246.141 where: short stacking energy: -101.166 Base-Backbone interact. energy: 3.117 local terms energy: -156.873762 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -623.932157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.932157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.018878 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -177.565 Base-Backbone interact. energy: -0.677 local terms energy: -211.610859 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -612.121526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.201824 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.348 local terms energy: -199.852735 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -563.801735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505314 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.429 local terms energy: -185.952890 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -548.443350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.443350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736212 (E_RNA) where: Base-Base interactions energy: -363.128 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.263 local terms energy: -185.345425 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -508.270773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.270773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352389 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -129.336 Base-Backbone interact. energy: -0.272 local terms energy: -169.877321 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -496.546844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.546844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.833762 (E_RNA) where: Base-Base interactions energy: -337.252 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.571 local terms energy: -159.010899 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -438.137258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.137258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.454581 (E_RNA) where: Base-Base interactions energy: -286.362 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.911 local terms energy: -151.182327 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -410.750214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.750214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.280522 (E_RNA) where: Base-Base interactions energy: -268.372 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.639 local terms energy: -142.269445 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -428.504537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.504537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.936486 (E_RNA) where: Base-Base interactions energy: -291.960 where: short stacking energy: -112.755 Base-Backbone interact. energy: 2.720 local terms energy: -139.695972 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -397.219082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.219082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.108350 (E_RNA) where: Base-Base interactions energy: -249.922 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.487 local terms energy: -147.699118 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -618.231943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.231943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.905687 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -179.724 Base-Backbone interact. energy: -0.558 local terms energy: -209.243808 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -599.747088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140320 (E_RNA) where: Base-Base interactions energy: -403.523 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.095 local terms energy: -197.522108 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -549.738116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.738116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069608 (E_RNA) where: Base-Base interactions energy: -370.546 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.271 local terms energy: -179.251924 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -561.969084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.969084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789687 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.339 local terms energy: -185.452284 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -529.711715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.711715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492412 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.510 local terms energy: -166.873347 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -469.460724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.460724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.002751 (E_RNA) where: Base-Base interactions energy: -314.309 where: short stacking energy: -140.103 Base-Backbone interact. energy: 1.289 local terms energy: -156.983057 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -456.011613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.011613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.226213 (E_RNA) where: Base-Base interactions energy: -304.640 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.483 local terms energy: -151.103564 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -417.300050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.300050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.702603 (E_RNA) where: Base-Base interactions energy: -278.475 where: short stacking energy: -120.506 Base-Backbone interact. energy: 4.711 local terms energy: -143.938883 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -407.916166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.916166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.512941 (E_RNA) where: Base-Base interactions energy: -264.249 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.390 local terms energy: -143.873299 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -404.892499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.892499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.055399 (E_RNA) where: Base-Base interactions energy: -272.344 where: short stacking energy: -114.508 Base-Backbone interact. energy: 0.212 local terms energy: -132.923587 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -618.492290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.492290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.062928 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.449 local terms energy: -203.137399 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -616.265355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.265355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.553736 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -178.315 Base-Backbone interact. energy: -0.219 local terms energy: -209.475654 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -561.951518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.951518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422109 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -152.871 Base-Backbone interact. energy: 0.425 local terms energy: -195.372692 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -549.826878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.826878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.867958 (E_RNA) where: Base-Base interactions energy: -356.940 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.042 local terms energy: -193.886130 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -543.564665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.459895 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.536 local terms energy: -189.472195 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -462.663474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.663474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.019566 (E_RNA) where: Base-Base interactions energy: -295.440 where: short stacking energy: -126.375 Base-Backbone interact. energy: -0.374 local terms energy: -167.206041 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -428.337458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.337458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.031278 (E_RNA) where: Base-Base interactions energy: -270.860 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.068 local terms energy: -158.103174 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -429.848065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.848065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.643627 (E_RNA) where: Base-Base interactions energy: -266.635 where: short stacking energy: -114.507 Base-Backbone interact. energy: 0.492 local terms energy: -164.501240 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -418.055353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.055353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.522061 (E_RNA) where: Base-Base interactions energy: -269.298 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.885 local terms energy: -149.338995 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -386.729757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.729757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.282156 (E_RNA) where: Base-Base interactions energy: -246.604 where: short stacking energy: -99.972 Base-Backbone interact. energy: -0.230 local terms energy: -141.448272 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -611.264073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.264073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.735595 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.163 local terms energy: -199.790615 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -624.259232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.259232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.633125 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -168.178 Base-Backbone interact. energy: 0.170 local terms energy: -206.270237 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -567.619395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.619395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.872459 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -160.950 Base-Backbone interact. energy: -1.831 local terms energy: -194.716802 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -548.196592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.122586 (E_RNA) where: Base-Base interactions energy: -362.379 where: short stacking energy: -151.337 Base-Backbone interact. energy: -1.099 local terms energy: -185.644900 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -534.126157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526572 (E_RNA) where: Base-Base interactions energy: -367.189 where: short stacking energy: -141.496 Base-Backbone interact. energy: 2.385 local terms energy: -169.722365 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -459.941159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.941159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.481015 (E_RNA) where: Base-Base interactions energy: -287.110 where: short stacking energy: -127.672 Base-Backbone interact. energy: 3.658 local terms energy: -177.029165 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -448.612265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.612265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.046852 (E_RNA) where: Base-Base interactions energy: -282.458 where: short stacking energy: -123.591 Base-Backbone interact. energy: -1.217 local terms energy: -165.372638 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -442.648751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.648751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.027451 (E_RNA) where: Base-Base interactions energy: -284.957 where: short stacking energy: -123.212 Base-Backbone interact. energy: -0.265 local terms energy: -157.805071 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -416.662715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.662715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.258658 (E_RNA) where: Base-Base interactions energy: -267.408 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.856 local terms energy: -148.994689 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -387.065687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.065687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.340609 (E_RNA) where: Base-Base interactions energy: -249.834 where: short stacking energy: -99.606 Base-Backbone interact. energy: 1.543 local terms energy: -139.049249 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -614.991601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.991601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.023861 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -178.340 Base-Backbone interact. energy: -0.291 local terms energy: -192.903842 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -609.602913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.190305 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.568 local terms energy: -210.353152 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -563.056948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.056948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692690 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.434 local terms energy: -179.345019 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -555.914108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282935 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.523 local terms energy: -182.230566 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -462.669945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.669945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.704552 (E_RNA) where: Base-Base interactions energy: -288.600 where: short stacking energy: -132.310 Base-Backbone interact. energy: -1.205 local terms energy: -173.899301 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -526.500990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.500990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.874092 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.867 local terms energy: -160.501419 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -442.349757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.219537 (E_RNA) where: Base-Base interactions energy: -280.303 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.175 local terms energy: -162.741086 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -433.358916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.358916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.001798 (E_RNA) where: Base-Base interactions energy: -274.578 where: short stacking energy: -124.904 Base-Backbone interact. energy: -1.726 local terms energy: -157.697471 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -408.843108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.843108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.822403 (E_RNA) where: Base-Base interactions energy: -271.839 where: short stacking energy: -129.759 Base-Backbone interact. energy: -0.445 local terms energy: -137.539012 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -393.952407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.952407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.333223 (E_RNA) where: Base-Base interactions energy: -256.221 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.199 local terms energy: -137.912713 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.496958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646911 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.274 local terms energy: -205.234398 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -601.178750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.178750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.674139 (E_RNA) where: Base-Base interactions energy: -395.623 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.288 local terms energy: -205.762897 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -551.874628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483787 (E_RNA) where: Base-Base interactions energy: -361.896 where: short stacking energy: -151.567 Base-Backbone interact. energy: -1.311 local terms energy: -189.277283 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -543.736651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.736651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.000281 (E_RNA) where: Base-Base interactions energy: -360.178 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.994 local terms energy: -182.828491 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -454.751362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.751362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.252040 (E_RNA) where: Base-Base interactions energy: -299.158 where: short stacking energy: -139.962 Base-Backbone interact. energy: -1.835 local terms energy: -154.259326 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -492.612211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.612211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.951419 (E_RNA) where: Base-Base interactions energy: -327.284 where: short stacking energy: -133.657 Base-Backbone interact. energy: -1.420 local terms energy: -164.247281 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -443.814432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.814432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.101199 (E_RNA) where: Base-Base interactions energy: -289.055 where: short stacking energy: -128.080 Base-Backbone interact. energy: 0.074 local terms energy: -155.120646 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -437.627458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.627458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.294895 (E_RNA) where: Base-Base interactions energy: -282.697 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.671 local terms energy: -154.927427 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -407.549231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.549231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.366574 (E_RNA) where: Base-Base interactions energy: -264.362 where: short stacking energy: -110.857 Base-Backbone interact. energy: 5.151 local terms energy: -149.155672 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -424.330487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.330487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.555775 (E_RNA) where: Base-Base interactions energy: -277.470 where: short stacking energy: -116.265 Base-Backbone interact. energy: -1.131 local terms energy: -145.954484 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -618.611529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.611529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.780992 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -175.328 Base-Backbone interact. energy: -1.044 local terms energy: -202.216955 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -596.469148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.469148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854499 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.091 local terms energy: -199.384063 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -569.585438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709809 (E_RNA) where: Base-Base interactions energy: -370.657 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.748 local terms energy: -199.304583 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -547.472310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.363684 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.204 local terms energy: -177.443080 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -496.440992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.440992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.245666 (E_RNA) where: Base-Base interactions energy: -335.224 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.371 local terms energy: -161.650177 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -451.191426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.191426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.523598 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -130.770 Base-Backbone interact. energy: 0.601 local terms energy: -159.321283 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -442.227393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.227393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.964107 (E_RNA) where: Base-Base interactions energy: -287.528 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.617 local terms energy: -154.818404 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -430.876832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.876832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.402758 (E_RNA) where: Base-Base interactions energy: -279.663 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.374 local terms energy: -151.366104 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -416.134028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.134028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.610607 (E_RNA) where: Base-Base interactions energy: -260.106 where: short stacking energy: -108.386 Base-Backbone interact. energy: -0.626 local terms energy: -155.878369 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -389.824172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.824172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.248181 (E_RNA) where: Base-Base interactions energy: -264.539 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.830 local terms energy: -124.879396 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -613.269258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.269258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.955278 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -179.473 Base-Backbone interact. energy: -0.246 local terms energy: -197.748294 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -599.441093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.851168 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.730 local terms energy: -194.819796 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -559.381404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643928 (E_RNA) where: Base-Base interactions energy: -371.897 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.193 local terms energy: -187.553945 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -535.250118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.250118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479361 (E_RNA) where: Base-Base interactions energy: -366.965 where: short stacking energy: -145.838 Base-Backbone interact. energy: -1.052 local terms energy: -167.462645 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -493.284441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.284441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569023 (E_RNA) where: Base-Base interactions energy: -326.243 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.553 local terms energy: -166.773611 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -470.833609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.833609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.074656 (E_RNA) where: Base-Base interactions energy: -309.157 where: short stacking energy: -138.415 Base-Backbone interact. energy: -1.285 local terms energy: -160.632644 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -443.373277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.373277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.537369 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -111.337 Base-Backbone interact. energy: 2.780 local terms energy: -176.357667 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -424.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.350768 (E_RNA) where: Base-Base interactions energy: -271.628 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.596 local terms energy: -152.126334 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -419.134388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.134388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.660842 (E_RNA) where: Base-Base interactions energy: -273.149 where: short stacking energy: -110.974 Base-Backbone interact. energy: 0.728 local terms energy: -147.240413 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -379.236401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.236401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.867898 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.461 local terms energy: -132.942553 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -607.688377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.814751 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -172.362 Base-Backbone interact. energy: 0.814 local terms energy: -200.110945 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -615.347882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.347882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.608359 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -185.878 Base-Backbone interact. energy: -0.533 local terms energy: -204.110431 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -560.793494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611099 (E_RNA) where: Base-Base interactions energy: -371.335 where: short stacking energy: -148.049 Base-Backbone interact. energy: -1.574 local terms energy: -188.702341 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -547.788893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449942 (E_RNA) where: Base-Base interactions energy: -354.356 where: short stacking energy: -137.411 Base-Backbone interact. energy: -0.905 local terms energy: -193.188437 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -506.092688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.109296 (E_RNA) where: Base-Base interactions energy: -336.359 where: short stacking energy: -130.340 Base-Backbone interact. energy: -0.610 local terms energy: -169.140451 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -452.763457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.763457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.933772 (E_RNA) where: Base-Base interactions energy: -293.573 where: short stacking energy: -127.415 Base-Backbone interact. energy: -1.258 local terms energy: -158.102645 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -455.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.978761 (E_RNA) where: Base-Base interactions energy: -299.899 where: short stacking energy: -120.533 Base-Backbone interact. energy: 3.134 local terms energy: -160.213838 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -431.541017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.541017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.784207 (E_RNA) where: Base-Base interactions energy: -277.501 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.135 local terms energy: -154.148112 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -405.932198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.932198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.707537 (E_RNA) where: Base-Base interactions energy: -262.204 where: short stacking energy: -101.726 Base-Backbone interact. energy: -1.012 local terms energy: -143.491562 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -396.255326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.255326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.530979 (E_RNA) where: Base-Base interactions energy: -247.866 where: short stacking energy: -106.581 Base-Backbone interact. energy: 0.192 local terms energy: -149.856522 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -632.819482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.819482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.128306 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -184.300 Base-Backbone interact. energy: -1.030 local terms energy: -207.271739 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -618.175265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.175265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.497575 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -180.220 Base-Backbone interact. energy: 1.265 local terms energy: -202.299820 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -540.474814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.474814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917202 (E_RNA) where: Base-Base interactions energy: -349.825 where: short stacking energy: -147.332 Base-Backbone interact. energy: 0.076 local terms energy: -191.168474 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -551.198870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.198870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660095 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.349 local terms energy: -183.706609 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -526.760355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.760355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238895 (E_RNA) where: Base-Base interactions energy: -357.964 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.392 local terms energy: -168.882630 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -471.632486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.632486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861726 (E_RNA) where: Base-Base interactions energy: -304.690 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.006 local terms energy: -168.166083 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -446.281618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.281618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.581786 (E_RNA) where: Base-Base interactions energy: -299.810 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.126 local terms energy: -146.645482 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -427.147074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.147074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.755963 (E_RNA) where: Base-Base interactions energy: -261.590 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.083 local terms energy: -166.082403 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -413.365030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.365030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.579510 (E_RNA) where: Base-Base interactions energy: -283.416 where: short stacking energy: -110.892 Base-Backbone interact. energy: -1.085 local terms energy: -129.078456 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -403.513138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.513138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.100951 (E_RNA) where: Base-Base interactions energy: -241.837 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.591 local terms energy: -161.673136 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -621.507113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.507113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.777317 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -183.272 Base-Backbone interact. energy: -0.329 local terms energy: -207.161197 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.166116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.648720 (E_RNA) where: Base-Base interactions energy: -409.339 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.495 local terms energy: -193.814461 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -566.330014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.739138 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.381 local terms energy: -194.013349 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -534.626668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.626668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.695044 (E_RNA) where: Base-Base interactions energy: -355.584 where: short stacking energy: -147.718 Base-Backbone interact. energy: -1.047 local terms energy: -178.063771 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -538.229275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.229275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.807326 (E_RNA) where: Base-Base interactions energy: -364.055 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.537 local terms energy: -174.215412 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -463.634282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.634282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.729939 (E_RNA) where: Base-Base interactions energy: -298.387 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.273 local terms energy: -166.070631 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -449.580491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.580491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.769431 (E_RNA) where: Base-Base interactions energy: -288.428 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.434 local terms energy: -161.907070 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -400.899759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.899759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.599760 (E_RNA) where: Base-Base interactions energy: -253.549 where: short stacking energy: -100.756 Base-Backbone interact. energy: 0.480 local terms energy: -148.531061 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -418.703388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.703388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.573941 (E_RNA) where: Base-Base interactions energy: -272.156 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.216 local terms energy: -147.201356 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -387.610549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.610549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207578 (E_RNA) where: Base-Base interactions energy: -240.254 where: short stacking energy: -99.847 Base-Backbone interact. energy: -1.032 local terms energy: -146.922170 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -616.909516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.909516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.094707 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.292 local terms energy: -204.314773 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -601.942179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367626 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -161.738 Base-Backbone interact. energy: 1.837 local terms energy: -204.996751 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -559.055853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.576321 (E_RNA) where: Base-Base interactions energy: -372.811 where: short stacking energy: -173.549 Base-Backbone interact. energy: 1.096 local terms energy: -187.861811 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -545.874306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.157897 (E_RNA) where: Base-Base interactions energy: -355.758 where: short stacking energy: -155.469 Base-Backbone interact. energy: -1.921 local terms energy: -188.478889 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -539.268167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813339 (E_RNA) where: Base-Base interactions energy: -363.910 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.701 local terms energy: -175.202833 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -480.513173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.513173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.811289 (E_RNA) where: Base-Base interactions energy: -320.767 where: short stacking energy: -129.777 Base-Backbone interact. energy: -0.565 local terms energy: -159.479914 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -433.354873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.354873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.659142 (E_RNA) where: Base-Base interactions energy: -283.622 where: short stacking energy: -114.127 Base-Backbone interact. energy: 1.998 local terms energy: -153.035180 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -438.714856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.714856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.647058 (E_RNA) where: Base-Base interactions energy: -293.973 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.992 local terms energy: -144.681328 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -390.820863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.820863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821535 (E_RNA) where: Base-Base interactions energy: -240.642 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.712 local terms energy: -150.467004 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -407.583440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.583440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.089508 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.732 local terms energy: -148.268040 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.781229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.781229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.017546 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -185.747 Base-Backbone interact. energy: -0.480 local terms energy: -193.812888 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -607.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.545353 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.122 local terms energy: -199.284444 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -575.264841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019113 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -165.071 Base-Backbone interact. energy: 0.247 local terms energy: -182.970011 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -542.295746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.295746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384664 (E_RNA) where: Base-Base interactions energy: -354.205 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.344 local terms energy: -188.836043 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -546.408341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.884727 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -149.581 Base-Backbone interact. energy: -1.151 local terms energy: -185.950030 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -464.404540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.404540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.870674 (E_RNA) where: Base-Base interactions energy: -303.734 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.203 local terms energy: -160.933805 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -446.713701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.713701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.393297 (E_RNA) where: Base-Base interactions energy: -287.692 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.167 local terms energy: -159.533845 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -435.334588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.334588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.661556 (E_RNA) where: Base-Base interactions energy: -270.431 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.300 local terms energy: -164.930914 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -418.708449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.708449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.078279 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -110.332 Base-Backbone interact. energy: 1.215 local terms energy: -156.533288 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -398.948485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.948485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.574580 (E_RNA) where: Base-Base interactions energy: -252.001 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.639 local terms energy: -146.934746 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -623.200987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.200987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.751602 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.525 local terms energy: -207.510293 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.231907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.231907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831920 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.423 local terms energy: -202.665343 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -573.372444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068209 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.841 local terms energy: -193.942927 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -531.407899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.407899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.856700 (E_RNA) where: Base-Base interactions energy: -351.513 where: short stacking energy: -158.467 Base-Backbone interact. energy: 0.481 local terms energy: -180.824174 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -515.928605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.928605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245503 (E_RNA) where: Base-Base interactions energy: -343.051 where: short stacking energy: -124.680 Base-Backbone interact. energy: -0.636 local terms energy: -172.558375 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -457.514312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.514312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.401389 (E_RNA) where: Base-Base interactions energy: -309.353 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.711 local terms energy: -148.337715 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -442.264749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.264749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.013601 (E_RNA) where: Base-Base interactions energy: -282.641 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.230 local terms energy: -160.142669 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -424.552844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.552844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.253006 (E_RNA) where: Base-Base interactions energy: -289.582 where: short stacking energy: -128.955 Base-Backbone interact. energy: 0.400 local terms energy: -136.070444 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -421.219019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.219019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.661399 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.597 local terms energy: -153.528438 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -409.655487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.655487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.626071 (E_RNA) where: Base-Base interactions energy: -267.754 where: short stacking energy: -124.383 Base-Backbone interact. energy: -0.522 local terms energy: -142.349663 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -633.289193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.289193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.752201 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.943 local terms energy: -211.618371 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -624.211258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.211258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.377928 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.195 local terms energy: -206.377748 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -552.956811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.956811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.384875 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.693 local terms energy: -176.385613 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -537.508130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.508130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.780612 (E_RNA) where: Base-Base interactions energy: -350.980 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.092 local terms energy: -186.708806 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -524.059071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.059071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.618026 (E_RNA) where: Base-Base interactions energy: -350.289 where: short stacking energy: -147.973 Base-Backbone interact. energy: 0.783 local terms energy: -175.111726 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -454.807799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.807799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.801303 (E_RNA) where: Base-Base interactions energy: -311.625 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.151 local terms energy: -144.024945 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -430.217419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.217419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.583113 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -115.559 Base-Backbone interact. energy: 0.306 local terms energy: -156.910309 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -414.994586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.994586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.496980 (E_RNA) where: Base-Base interactions energy: -272.216 where: short stacking energy: -114.057 Base-Backbone interact. energy: 0.365 local terms energy: -144.645940 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -401.030414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.030414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.753433 (E_RNA) where: Base-Base interactions energy: -263.481 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.631 local terms energy: -137.641396 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -398.286333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.286333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.419928 (E_RNA) where: Base-Base interactions energy: -262.213 where: short stacking energy: -116.867 Base-Backbone interact. energy: 0.120 local terms energy: -137.326594 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -618.373049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.373049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.703349 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.431 local terms energy: -202.721622 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -605.862091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.338791 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.292 local terms energy: -203.427300 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -542.067768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.067768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584300 (E_RNA) where: Base-Base interactions energy: -362.419 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.842 local terms energy: -179.323315 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -524.824755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.824755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428055 (E_RNA) where: Base-Base interactions energy: -346.969 where: short stacking energy: -144.058 Base-Backbone interact. energy: -0.974 local terms energy: -177.485537 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -538.060709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.372771 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -148.656 Base-Backbone interact. energy: 1.138 local terms energy: -183.520303 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -441.187035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.187035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.316463 (E_RNA) where: Base-Base interactions energy: -275.576 where: short stacking energy: -122.841 Base-Backbone interact. energy: 0.441 local terms energy: -166.182284 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -458.403580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.948876 (E_RNA) where: Base-Base interactions energy: -294.231 where: short stacking energy: -119.686 Base-Backbone interact. energy: -0.261 local terms energy: -164.457147 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -437.875607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.875607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.158467 (E_RNA) where: Base-Base interactions energy: -275.264 where: short stacking energy: -123.526 Base-Backbone interact. energy: -1.634 local terms energy: -161.259594 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -407.938744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.938744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.656890 (E_RNA) where: Base-Base interactions energy: -257.579 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.222 local terms energy: -150.855346 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -388.668903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.668903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.457634 (E_RNA) where: Base-Base interactions energy: -250.036 where: short stacking energy: -92.493 Base-Backbone interact. energy: -0.341 local terms energy: -139.080633 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -611.223265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.223265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.619491 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.281 local terms energy: -203.341826 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -608.442547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.442547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.960528 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -175.563 Base-Backbone interact. energy: 2.067 local terms energy: -207.766315 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -554.862598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965737 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.039 local terms energy: -180.825981 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -538.505435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.101199 (E_RNA) where: Base-Base interactions energy: -350.892 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.514 local terms energy: -187.694893 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -590.717848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443111 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -175.262 Base-Backbone interact. energy: -1.125 local terms energy: -192.727927 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -456.211434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.211434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.044700 (E_RNA) where: Base-Base interactions energy: -306.130 where: short stacking energy: -133.819 Base-Backbone interact. energy: -0.371 local terms energy: -150.543320 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -423.600186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.600186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.007852 (E_RNA) where: Base-Base interactions energy: -277.585 where: short stacking energy: -122.139 Base-Backbone interact. energy: 0.418 local terms energy: -146.840955 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -432.807259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.807259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.655111 (E_RNA) where: Base-Base interactions energy: -279.402 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.054 local terms energy: -154.199563 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -411.764888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.764888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.327653 (E_RNA) where: Base-Base interactions energy: -285.653 where: short stacking energy: -119.876 Base-Backbone interact. energy: 1.078 local terms energy: -127.753257 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -398.949912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.949912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.069446 (E_RNA) where: Base-Base interactions energy: -261.987 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.243 local terms energy: -136.839187 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -624.245884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.245884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313865 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -185.724 Base-Backbone interact. energy: -0.250 local terms energy: -202.080969 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -613.438387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.609476 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -194.577 Base-Backbone interact. energy: 0.184 local terms energy: -203.176036 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -551.691793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315979 (E_RNA) where: Base-Base interactions energy: -369.092 where: short stacking energy: -152.262 Base-Backbone interact. energy: -2.110 local terms energy: -181.113310 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -557.469625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352584 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.165 local terms energy: -188.439633 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -536.884590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.884590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394325 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -156.682 Base-Backbone interact. energy: 0.004 local terms energy: -170.124730 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -437.719409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.719409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.042667 (E_RNA) where: Base-Base interactions energy: -277.369 where: short stacking energy: -113.047 Base-Backbone interact. energy: 0.149 local terms energy: -160.822820 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -417.419301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.419301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.832779 (E_RNA) where: Base-Base interactions energy: -263.304 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.440 local terms energy: -154.088521 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -434.639051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.639051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.833033 (E_RNA) where: Base-Base interactions energy: -276.965 where: short stacking energy: -117.191 Base-Backbone interact. energy: -1.574 local terms energy: -156.293978 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -404.175695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.175695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.374918 (E_RNA) where: Base-Base interactions energy: -260.902 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.391 local terms energy: -144.081445 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -382.824802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.824802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.248027 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -105.731 Base-Backbone interact. energy: 3.143 local terms energy: -138.912981 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -622.829132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.829132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.609588 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -183.930 Base-Backbone interact. energy: -0.317 local terms energy: -213.535862 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -595.420756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.811276 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -178.481 Base-Backbone interact. energy: -0.965 local terms energy: -195.231872 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -547.044484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.044484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.728626 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -159.009 Base-Backbone interact. energy: 0.123 local terms energy: -188.070466 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -541.573851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.573851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233904 (E_RNA) where: Base-Base interactions energy: -361.605 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.572 local terms energy: -180.057182 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -533.551710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.889650 (E_RNA) where: Base-Base interactions energy: -352.684 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.169 local terms energy: -181.035918 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -463.519111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.519111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.840969 (E_RNA) where: Base-Base interactions energy: -299.147 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.159 local terms energy: -164.535267 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -444.851092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.851092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.210193 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.480 local terms energy: -147.678077 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -406.210106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.210106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.792233 (E_RNA) where: Base-Base interactions energy: -274.662 where: short stacking energy: -114.794 Base-Backbone interact. energy: -0.123 local terms energy: -132.007501 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -407.573196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.573196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.210567 (E_RNA) where: Base-Base interactions energy: -260.871 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.516 local terms energy: -146.823746 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -382.145277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.788513 (E_RNA) where: Base-Base interactions energy: -249.729 where: short stacking energy: -97.572 Base-Backbone interact. energy: -0.089 local terms energy: -132.971014 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -604.996845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.912799 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -184.971 Base-Backbone interact. energy: -0.937 local terms energy: -192.536751 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -610.620653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.620653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.037555 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -178.840 Base-Backbone interact. energy: -1.099 local terms energy: -196.411491 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -570.125787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826816 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.569 local terms energy: -186.172687 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -570.275136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.269201 (E_RNA) where: Base-Base interactions energy: -366.109 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.309 local terms energy: -204.851910 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -519.487139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514394 (E_RNA) where: Base-Base interactions energy: -343.530 where: short stacking energy: -137.180 Base-Backbone interact. energy: -1.688 local terms energy: -175.295489 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -457.813284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.813284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.569094 (E_RNA) where: Base-Base interactions energy: -296.580 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.861 local terms energy: -161.127768 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -430.609617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.609617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.306499 (E_RNA) where: Base-Base interactions energy: -293.213 where: short stacking energy: -122.915 Base-Backbone interact. energy: -1.044 local terms energy: -137.049788 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -439.460571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.460571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.811096 (E_RNA) where: Base-Base interactions energy: -279.081 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.815 local terms energy: -159.915156 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -399.155237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.884050 (E_RNA) where: Base-Base interactions energy: -259.922 where: short stacking energy: -115.597 Base-Backbone interact. energy: -1.296 local terms energy: -141.665842 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -377.421220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.421220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.995887 (E_RNA) where: Base-Base interactions energy: -238.782 where: short stacking energy: -84.955 Base-Backbone interact. energy: -1.332 local terms energy: -142.881458 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -652.985756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.985756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.780837 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -185.733 Base-Backbone interact. energy: -0.297 local terms energy: -210.401689 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -618.830889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.830889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.149041 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.309 local terms energy: -210.545184 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -572.427891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.427891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.812114 (E_RNA) where: Base-Base interactions energy: -376.579 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.172 local terms energy: -196.061615 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -547.009563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.009563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055938 (E_RNA) where: Base-Base interactions energy: -343.927 where: short stacking energy: -149.866 Base-Backbone interact. energy: 1.243 local terms energy: -205.372636 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -517.644270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.644270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191930 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.830 local terms energy: -162.738535 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -454.001713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.001713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.335582 (E_RNA) where: Base-Base interactions energy: -290.700 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.769 local terms energy: -162.867059 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -456.275382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.275382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.627340 (E_RNA) where: Base-Base interactions energy: -307.178 where: short stacking energy: -115.093 Base-Backbone interact. energy: -1.354 local terms energy: -148.095186 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -447.311656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.311656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.950104 (E_RNA) where: Base-Base interactions energy: -285.117 where: short stacking energy: -120.574 Base-Backbone interact. energy: -0.935 local terms energy: -161.897441 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -390.584199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.963518 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.356 local terms energy: -142.998061 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -430.510969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.510969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.722095 (E_RNA) where: Base-Base interactions energy: -279.769 where: short stacking energy: -126.779 Base-Backbone interact. energy: -1.301 local terms energy: -149.652735 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -633.530556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.530556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.245258 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.040 local terms energy: -208.416099 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -609.225858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.225858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.712846 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.285 local terms energy: -195.267451 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -571.148418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811416 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.142 local terms energy: -184.361337 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -537.430925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.430925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.346819 (E_RNA) where: Base-Base interactions energy: -353.452 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.261 local terms energy: -184.634561 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -522.908273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.908273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.181358 (E_RNA) where: Base-Base interactions energy: -330.661 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.582 local terms energy: -191.937760 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -497.035633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.035633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645614 (E_RNA) where: Base-Base interactions energy: -323.626 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.081 local terms energy: -174.100755 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -447.199229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.199229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.619792 (E_RNA) where: Base-Base interactions energy: -293.745 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.364 local terms energy: -153.510553 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -426.917884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.917884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.818680 (E_RNA) where: Base-Base interactions energy: -287.976 where: short stacking energy: -124.822 Base-Backbone interact. energy: 1.867 local terms energy: -141.709328 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -421.790620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.790620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.371870 (E_RNA) where: Base-Base interactions energy: -278.177 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.011 local terms energy: -144.183864 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -400.276046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.276046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.493939 (E_RNA) where: Base-Base interactions energy: -247.316 where: short stacking energy: -111.931 Base-Backbone interact. energy: -0.310 local terms energy: -152.867530 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -655.165367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.165367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.397026 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -190.843 Base-Backbone interact. energy: -0.507 local terms energy: -205.136783 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -613.583454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.583454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.008773 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -186.378 Base-Backbone interact. energy: -0.547 local terms energy: -197.120262 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -579.629403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.629403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165918 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -166.644 Base-Backbone interact. energy: -2.007 local terms energy: -189.578446 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -551.274502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659257 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.146 local terms energy: -177.067104 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -544.045893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.045893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730033 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.237 local terms energy: -181.948154 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -480.657698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019579 (E_RNA) where: Base-Base interactions energy: -311.648 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.959 local terms energy: -168.411977 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -456.068193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.068193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.172816 (E_RNA) where: Base-Base interactions energy: -295.166 where: short stacking energy: -129.442 Base-Backbone interact. energy: 1.183 local terms energy: -162.190032 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -422.056534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.056534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.828774 (E_RNA) where: Base-Base interactions energy: -279.859 where: short stacking energy: -115.800 Base-Backbone interact. energy: -1.167 local terms energy: -141.802535 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -430.504519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.504519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.951326 (E_RNA) where: Base-Base interactions energy: -289.731 where: short stacking energy: -117.939 Base-Backbone interact. energy: 1.961 local terms energy: -143.181182 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -378.203213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.203213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.724678 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.550 local terms energy: -131.195891 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -650.317917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.317917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.872649 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -182.964 Base-Backbone interact. energy: -0.654 local terms energy: -208.395421 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -603.397017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.710807 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -178.030 Base-Backbone interact. energy: -0.757 local terms energy: -192.018002 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -579.389517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642648 (E_RNA) where: Base-Base interactions energy: -394.660 where: short stacking energy: -160.134 Base-Backbone interact. energy: 0.004 local terms energy: -184.986282 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -533.539397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.539397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.431564 (E_RNA) where: Base-Base interactions energy: -350.031 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.484 local terms energy: -183.916246 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -535.754592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.754592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863184 (E_RNA) where: Base-Base interactions energy: -359.014 where: short stacking energy: -147.351 Base-Backbone interact. energy: 0.014 local terms energy: -177.862946 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -455.817950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.817950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.345226 (E_RNA) where: Base-Base interactions energy: -296.541 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.038 local terms energy: -159.766510 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -453.099849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.099849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.238838 (E_RNA) where: Base-Base interactions energy: -292.364 where: short stacking energy: -122.735 Base-Backbone interact. energy: -1.153 local terms energy: -159.721904 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -430.290487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.290487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.588423 (E_RNA) where: Base-Base interactions energy: -286.151 where: short stacking energy: -124.444 Base-Backbone interact. energy: -1.171 local terms energy: -143.266800 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -391.023431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.457753 (E_RNA) where: Base-Base interactions energy: -248.438 where: short stacking energy: -97.855 Base-Backbone interact. energy: 0.553 local terms energy: -143.572295 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -357.723854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.723854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.681447 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.636 local terms energy: -127.620909 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -651.815567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.815567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.094351 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.964 local terms energy: -214.529449 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -613.888130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.888130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.191725 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -176.406 Base-Backbone interact. energy: -0.338 local terms energy: -193.023986 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -568.072265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921388 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.570 local terms energy: -182.918084 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -558.440175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.440175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.226612 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.134 local terms energy: -182.821171 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -527.459156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.459156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.872722 (E_RNA) where: Base-Base interactions energy: -354.454 where: short stacking energy: -146.693 Base-Backbone interact. energy: 0.309 local terms energy: -173.727950 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -466.213687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.213687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.966706 (E_RNA) where: Base-Base interactions energy: -296.974 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.445 local terms energy: -169.548154 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -453.418837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.418837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.035126 (E_RNA) where: Base-Base interactions energy: -300.038 where: short stacking energy: -136.860 Base-Backbone interact. energy: -1.097 local terms energy: -152.901031 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -422.002002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.002002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.711810 (E_RNA) where: Base-Base interactions energy: -267.539 where: short stacking energy: -114.295 Base-Backbone interact. energy: 0.601 local terms energy: -155.773720 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -420.226581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.226581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.003514 (E_RNA) where: Base-Base interactions energy: -291.301 where: short stacking energy: -132.920 Base-Backbone interact. energy: -1.282 local terms energy: -128.420460 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -369.217656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.217656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343951 (E_RNA) where: Base-Base interactions energy: -225.330 where: short stacking energy: -103.293 Base-Backbone interact. energy: -0.246 local terms energy: -149.767180 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -648.864038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.864038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.511788 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.821 local terms energy: -220.832553 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -602.562291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.912810 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.894 local terms energy: -202.584559 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -595.381795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.381795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.967165 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.313 local terms energy: -194.077388 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -532.151561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.151561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.634402 (E_RNA) where: Base-Base interactions energy: -344.480 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.525 local terms energy: -187.629545 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -515.277910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.277910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.051790 (E_RNA) where: Base-Base interactions energy: -341.347 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.378 local terms energy: -174.326292 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -462.915005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.915005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.382374 (E_RNA) where: Base-Base interactions energy: -305.711 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.618 local terms energy: -157.053338 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -451.922098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.922098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.310999 (E_RNA) where: Base-Base interactions energy: -283.395 where: short stacking energy: -123.179 Base-Backbone interact. energy: -0.236 local terms energy: -168.680350 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -437.409370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.409370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.049562 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -116.409 Base-Backbone interact. energy: -1.527 local terms energy: -147.087296 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -400.690999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.690999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.509423 (E_RNA) where: Base-Base interactions energy: -262.052 where: short stacking energy: -104.373 Base-Backbone interact. energy: -0.452 local terms energy: -139.005260 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -378.841416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.841416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.666307 (E_RNA) where: Base-Base interactions energy: -241.088 where: short stacking energy: -116.267 Base-Backbone interact. energy: -1.177 local terms energy: -141.401864 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -642.454202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.454202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.797606 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -170.589 Base-Backbone interact. energy: 0.375 local terms energy: -211.236330 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -605.178261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.178261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538569 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.691 local terms energy: -201.788413 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -589.050486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245796 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.095 local terms energy: -198.211320 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -548.776794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.776794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346571 (E_RNA) where: Base-Base interactions energy: -348.510 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.471 local terms energy: -200.365354 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -520.577406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.577406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140501 (E_RNA) where: Base-Base interactions energy: -352.938 where: short stacking energy: -155.337 Base-Backbone interact. energy: 3.823 local terms energy: -172.025393 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -463.013626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.970853 (E_RNA) where: Base-Base interactions energy: -289.361 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.636 local terms energy: -173.973832 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -455.446576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.446576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.859479 (E_RNA) where: Base-Base interactions energy: -297.869 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.906 local terms energy: -157.084292 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -462.554776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.554776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.977213 (E_RNA) where: Base-Base interactions energy: -294.108 where: short stacking energy: -122.781 Base-Backbone interact. energy: -1.121 local terms energy: -167.748452 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -412.100608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.100608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.721833 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.372 local terms energy: -138.715882 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -394.068619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.068619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.850494 (E_RNA) where: Base-Base interactions energy: -253.631 where: short stacking energy: -105.330 Base-Backbone interact. energy: -0.663 local terms energy: -140.556545 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -647.921032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.921032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.654406 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -187.700 Base-Backbone interact. energy: 0.101 local terms energy: -208.989766 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -587.155148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843951 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.344 local terms energy: -189.649421 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -594.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715500 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -175.660 Base-Backbone interact. energy: -0.656 local terms energy: -196.191297 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -521.591552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.591552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.374761 (E_RNA) where: Base-Base interactions energy: -347.496 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.362 local terms energy: -174.517108 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -528.398872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.398872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.636564 (E_RNA) where: Base-Base interactions energy: -349.657 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.507 local terms energy: -178.472963 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -478.540566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.540566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.407123 (E_RNA) where: Base-Base interactions energy: -316.297 where: short stacking energy: -139.419 Base-Backbone interact. energy: -1.511 local terms energy: -161.598572 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -455.385831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.385831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.504238 (E_RNA) where: Base-Base interactions energy: -284.226 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.413 local terms energy: -171.865540 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -424.363957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.363957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.619920 (E_RNA) where: Base-Base interactions energy: -271.082 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.645 local terms energy: -152.892509 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -400.642484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.642484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.503503 (E_RNA) where: Base-Base interactions energy: -268.206 where: short stacking energy: -121.713 Base-Backbone interact. energy: 1.342 local terms energy: -134.638540 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -385.550221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.789686 (E_RNA) where: Base-Base interactions energy: -242.091 where: short stacking energy: -89.615 Base-Backbone interact. energy: 2.153 local terms energy: -145.851450 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -655.672269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.672269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.438241 (E_RNA) where: Base-Base interactions energy: -452.714 where: short stacking energy: -190.689 Base-Backbone interact. energy: -0.707 local terms energy: -203.017262 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -608.442080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.442080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860100 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -179.755 Base-Backbone interact. energy: -0.719 local terms energy: -202.130413 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -579.173851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058667 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.957 local terms energy: -201.196968 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -551.981008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.981008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162435 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.507 local terms energy: -191.659718 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -542.641838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.641838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.511800 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -155.969 Base-Backbone interact. energy: 3.550 local terms energy: -180.198413 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -492.689561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.689561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.811942 (E_RNA) where: Base-Base interactions energy: -331.002 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.286 local terms energy: -161.524117 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -449.819491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.819491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.485477 (E_RNA) where: Base-Base interactions energy: -290.118 where: short stacking energy: -122.924 Base-Backbone interact. energy: 0.347 local terms energy: -160.714733 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -421.943097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.943097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.077825 (E_RNA) where: Base-Base interactions energy: -260.677 where: short stacking energy: -104.238 Base-Backbone interact. energy: 1.311 local terms energy: -162.712470 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -428.262642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.262642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.780226 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.512 local terms energy: -156.981612 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -402.862134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.862134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.869930 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.457 local terms energy: -132.943481 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -656.441937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.441937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.171252 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -184.418 Base-Backbone interact. energy: -0.287 local terms energy: -220.943776 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -609.168635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.168635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433302 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -166.910 Base-Backbone interact. energy: 1.358 local terms energy: -192.273835 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -585.313059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631318 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -175.840 Base-Backbone interact. energy: 1.167 local terms energy: -190.085574 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -553.261253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334438 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.528 local terms energy: -187.747533 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -512.823137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.823137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209923 (E_RNA) where: Base-Base interactions energy: -338.387 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.051 local terms energy: -175.771995 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -496.988825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.988825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327027 (E_RNA) where: Base-Base interactions energy: -345.186 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.116 local terms energy: -152.025294 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -457.991745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.991745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.419729 (E_RNA) where: Base-Base interactions energy: -317.422 where: short stacking energy: -131.533 Base-Backbone interact. energy: 1.055 local terms energy: -142.052523 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -424.156748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.156748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.293521 (E_RNA) where: Base-Base interactions energy: -283.025 where: short stacking energy: -131.711 Base-Backbone interact. energy: 1.889 local terms energy: -143.156880 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -399.715760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.715760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.692220 (E_RNA) where: Base-Base interactions energy: -248.176 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.908 local terms energy: -151.608281 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -398.934714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.934714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.166978 (E_RNA) where: Base-Base interactions energy: -253.303 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.262 local terms energy: -145.602042 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -649.777389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.777389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.103551 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -184.494 Base-Backbone interact. energy: -0.407 local terms energy: -207.013280 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -632.136105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.136105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.339558 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -185.910 Base-Backbone interact. energy: -0.754 local terms energy: -198.214887 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -569.624810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.624810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009455 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.301 local terms energy: -196.237225 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -542.514387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.514387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884942 (E_RNA) where: Base-Base interactions energy: -349.321 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.698 local terms energy: -192.865715 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -475.043580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.409740 (E_RNA) where: Base-Base interactions energy: -300.627 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.296 local terms energy: -174.486556 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -519.207116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.207116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.452840 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -136.025 Base-Backbone interact. energy: 0.478 local terms energy: -164.760112 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -443.253157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.253157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.460960 (E_RNA) where: Base-Base interactions energy: -297.926 where: short stacking energy: -128.472 Base-Backbone interact. energy: 0.849 local terms energy: -147.383779 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -437.322952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.322952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.826103 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.203 local terms energy: -165.301543 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -398.375276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.375276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.583359 (E_RNA) where: Base-Base interactions energy: -251.648 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.523 local terms energy: -147.412689 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -389.678162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.678162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.998087 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.379 local terms energy: -146.980988 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -631.353698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.353698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.184774 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -181.157 Base-Backbone interact. energy: 0.171 local terms energy: -210.665281 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -645.657978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.657978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.044106 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -191.251 Base-Backbone interact. energy: -0.468 local terms energy: -199.856636 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -535.425659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.425659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.036327 (E_RNA) where: Base-Base interactions energy: -361.425 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.762 local terms energy: -173.849559 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -560.374628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505282 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -163.143 Base-Backbone interact. energy: 1.024 local terms energy: -182.457648 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -483.104414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.104414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108425 (E_RNA) where: Base-Base interactions energy: -299.107 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.254 local terms energy: -184.747980 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -520.021542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.021542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.042273 (E_RNA) where: Base-Base interactions energy: -342.972 where: short stacking energy: -139.112 Base-Backbone interact. energy: -1.611 local terms energy: -176.458955 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -441.032817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.032817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.534005 (E_RNA) where: Base-Base interactions energy: -288.925 where: short stacking energy: -125.122 Base-Backbone interact. energy: 5.059 local terms energy: -157.668448 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -434.849332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.217509 (E_RNA) where: Base-Base interactions energy: -277.885 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.965 local terms energy: -156.367592 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -423.112467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.112467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.372804 (E_RNA) where: Base-Base interactions energy: -277.070 where: short stacking energy: -110.163 Base-Backbone interact. energy: -0.440 local terms energy: -145.862499 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -384.275086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.275086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.143742 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -93.546 Base-Backbone interact. energy: -1.300 local terms energy: -149.349379 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -656.878953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.878953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.155017 (E_RNA) where: Base-Base interactions energy: -454.130 where: short stacking energy: -177.997 Base-Backbone interact. energy: -0.706 local terms energy: -202.319393 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -626.664796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.664796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.299753 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.401 local terms energy: -199.913125 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -569.008801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040442 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.249 local terms energy: -193.458510 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -532.678441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.678441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209747 (E_RNA) where: Base-Base interactions energy: -355.383 where: short stacking energy: -144.471 Base-Backbone interact. energy: 0.506 local terms energy: -178.333291 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -526.632995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.632995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.151319 (E_RNA) where: Base-Base interactions energy: -351.420 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.047 local terms energy: -175.683805 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -449.339399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.339399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.957291 (E_RNA) where: Base-Base interactions energy: -274.559 where: short stacking energy: -114.343 Base-Backbone interact. energy: -0.810 local terms energy: -174.587514 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -425.207817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.207817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.394568 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -116.771 Base-Backbone interact. energy: 1.947 local terms energy: -148.295272 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -429.409139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.409139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.803321 (E_RNA) where: Base-Base interactions energy: -267.757 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.423 local terms energy: -161.623778 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -405.553814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.625045 (E_RNA) where: Base-Base interactions energy: -252.212 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.411 local terms energy: -154.001735 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -407.626681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.626681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.264716 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -102.696 Base-Backbone interact. energy: 1.090 local terms energy: -148.253679 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -657.364867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.364867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.758278 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -183.684 Base-Backbone interact. energy: -0.337 local terms energy: -214.125398 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -614.002777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.002777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.480370 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -181.039 Base-Backbone interact. energy: 0.144 local terms energy: -201.315418 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -581.323634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712149 (E_RNA) where: Base-Base interactions energy: -399.709 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.737 local terms energy: -181.267101 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -535.546601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.546601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097321 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.151 local terms energy: -163.296573 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -528.452213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.452213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067775 (E_RNA) where: Base-Base interactions energy: -344.275 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.245 local terms energy: -184.548135 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -439.304489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.304489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.103201 (E_RNA) where: Base-Base interactions energy: -275.757 where: short stacking energy: -120.075 Base-Backbone interact. energy: -1.155 local terms energy: -163.191859 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -433.087674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.087674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.969408 (E_RNA) where: Base-Base interactions energy: -264.982 where: short stacking energy: -119.650 Base-Backbone interact. energy: 1.713 local terms energy: -170.700611 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -434.486309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.486309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.440530 (E_RNA) where: Base-Base interactions energy: -284.351 where: short stacking energy: -120.322 Base-Backbone interact. energy: 2.476 local terms energy: -153.565873 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -396.495445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.495445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.861505 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.828 local terms energy: -131.236756 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -380.780864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.780864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251552 (E_RNA) where: Base-Base interactions energy: -244.313 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.579 local terms energy: -136.358811 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -658.536060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.536060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.108781 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -179.126 Base-Backbone interact. energy: -0.358 local terms energy: -213.594288 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -617.259542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.259542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.687761 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.607 local terms energy: -205.579400 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -597.592308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.592308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926681 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.866 local terms energy: -189.034318 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -562.741123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.741123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081330 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -150.850 Base-Backbone interact. energy: -1.018 local terms energy: -178.583331 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -531.226574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628313 (E_RNA) where: Base-Base interactions energy: -363.495 where: short stacking energy: -161.866 Base-Backbone interact. energy: 0.731 local terms energy: -168.864250 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -460.206199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.206199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.512052 (E_RNA) where: Base-Base interactions energy: -301.770 where: short stacking energy: -120.415 Base-Backbone interact. energy: 3.719 local terms energy: -162.460708 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -446.173755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.173755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.330215 (E_RNA) where: Base-Base interactions energy: -289.342 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.119 local terms energy: -157.869255 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -432.871913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.871913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.526967 (E_RNA) where: Base-Base interactions energy: -277.138 where: short stacking energy: -116.954 Base-Backbone interact. energy: 2.357 local terms energy: -158.746001 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -397.860954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.860954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.050576 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.606 local terms energy: -128.948206 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -379.795201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.795201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.102087 (E_RNA) where: Base-Base interactions energy: -237.250 where: short stacking energy: -87.055 Base-Backbone interact. energy: -0.773 local terms energy: -142.079297 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -655.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.238258 (E_RNA) where: Base-Base interactions energy: -453.285 where: short stacking energy: -189.347 Base-Backbone interact. energy: 0.480 local terms energy: -203.433118 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.552508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104867 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.504 local terms energy: -203.536995 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -594.836923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097233 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -175.225 Base-Backbone interact. energy: 0.227 local terms energy: -200.688356 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -552.772851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.772851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.127939 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.491 local terms energy: -187.694927 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -533.731617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.731617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297770 (E_RNA) where: Base-Base interactions energy: -357.385 where: short stacking energy: -153.159 Base-Backbone interact. energy: 0.323 local terms energy: -177.236588 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -473.714781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.714781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.184889 (E_RNA) where: Base-Base interactions energy: -309.292 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.166 local terms energy: -164.726895 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -458.909409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.350375 (E_RNA) where: Base-Base interactions energy: -290.576 where: short stacking energy: -126.390 Base-Backbone interact. energy: 1.664 local terms energy: -171.438262 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -419.964742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.964742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.498962 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -104.632 Base-Backbone interact. energy: 0.406 local terms energy: -152.898789 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -389.829188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.829188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.164235 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.299 local terms energy: -145.325436 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -387.440908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.440908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.721365 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -102.923 Base-Backbone interact. energy: -0.754 local terms energy: -133.899607 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -662.046938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.046938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.179775 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -178.512 Base-Backbone interact. energy: -0.362 local terms energy: -210.686723 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -594.427465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198563 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.449 local terms energy: -200.029351 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -577.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724502 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.947 local terms energy: -185.826136 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -600.255121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.809076 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -163.336 Base-Backbone interact. energy: -1.094 local terms energy: -183.882553 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -531.001170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.001170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.295434 (E_RNA) where: Base-Base interactions energy: -346.351 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.129 local terms energy: -184.814527 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -450.975977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.975977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.641918 (E_RNA) where: Base-Base interactions energy: -278.583 where: short stacking energy: -110.524 Base-Backbone interact. energy: -1.670 local terms energy: -171.389398 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -455.225057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.225057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.874478 (E_RNA) where: Base-Base interactions energy: -278.337 where: short stacking energy: -126.966 Base-Backbone interact. energy: -1.322 local terms energy: -176.216098 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -448.609005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.609005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.305572 (E_RNA) where: Base-Base interactions energy: -290.986 where: short stacking energy: -119.626 Base-Backbone interact. energy: 0.837 local terms energy: -159.156027 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -411.914857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.914857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.173624 (E_RNA) where: Base-Base interactions energy: -282.935 where: short stacking energy: -116.186 Base-Backbone interact. energy: -1.020 local terms energy: -128.218451 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -391.201233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.201233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.472855 (E_RNA) where: Base-Base interactions energy: -270.072 where: short stacking energy: -101.910 Base-Backbone interact. energy: 0.997 local terms energy: -122.398172 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -644.974078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.974078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.518754 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -181.476 Base-Backbone interact. energy: -0.150 local terms energy: -204.882344 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -608.724268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313618 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -178.944 Base-Backbone interact. energy: -0.414 local terms energy: -193.270670 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -560.688425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.688425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829676 (E_RNA) where: Base-Base interactions energy: -370.550 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.026 local terms energy: -190.253457 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -601.844431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.844431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469122 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.996 local terms energy: -186.640105 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -531.359399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.100619 (E_RNA) where: Base-Base interactions energy: -355.579 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.569 local terms energy: -175.952674 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -460.405896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.405896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.223303 (E_RNA) where: Base-Base interactions energy: -293.567 where: short stacking energy: -134.873 Base-Backbone interact. energy: -2.142 local terms energy: -165.513794 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -434.308285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.308285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.571588 (E_RNA) where: Base-Base interactions energy: -286.199 where: short stacking energy: -111.718 Base-Backbone interact. energy: -1.244 local terms energy: -147.128553 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -428.109684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.109684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.788463 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.584 local terms energy: -166.601553 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -412.866631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.866631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.287696 (E_RNA) where: Base-Base interactions energy: -255.219 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.108 local terms energy: -157.960381 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -404.919867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.919867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.628051 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.599 local terms energy: -152.502850 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -656.344930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.344930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.862000 (E_RNA) where: Base-Base interactions energy: -455.114 where: short stacking energy: -186.812 Base-Backbone interact. energy: -0.823 local terms energy: -200.925205 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -607.958287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.958287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824501 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -170.026 Base-Backbone interact. energy: -1.360 local terms energy: -207.986281 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -618.380142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.380142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.910892 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -179.175 Base-Backbone interact. energy: -1.089 local terms energy: -188.139740 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -527.817543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.817543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.565088 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.432 local terms energy: -159.335050 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -536.563444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.563444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192478 (E_RNA) where: Base-Base interactions energy: -342.988 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.159 local terms energy: -194.045044 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -460.452811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.452811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.156830 (E_RNA) where: Base-Base interactions energy: -290.680 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.589 local terms energy: -169.888005 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -439.011682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.011682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.141553 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -124.513 Base-Backbone interact. energy: -1.176 local terms energy: -150.033315 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -438.646886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.646886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.793841 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -125.751 Base-Backbone interact. energy: -0.150 local terms energy: -158.869300 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -420.692210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.692210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.822070 (E_RNA) where: Base-Base interactions energy: -274.968 where: short stacking energy: -108.097 Base-Backbone interact. energy: -1.971 local terms energy: -143.882747 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -400.682844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.682844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.026163 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -119.736 Base-Backbone interact. energy: 3.075 local terms energy: -138.011310 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -656.719836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.719836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.956179 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -182.069 Base-Backbone interact. energy: -0.952 local terms energy: -223.628697 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -641.023648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.023648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.941747 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -179.078 Base-Backbone interact. energy: -0.260 local terms energy: -200.898595 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -587.976050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.976050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187943 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -161.526 Base-Backbone interact. energy: -1.028 local terms energy: -196.443107 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -526.596409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.810103 (E_RNA) where: Base-Base interactions energy: -354.450 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.212 local terms energy: -172.148071 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -519.064426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.064426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456059 (E_RNA) where: Base-Base interactions energy: -340.866 where: short stacking energy: -136.834 Base-Backbone interact. energy: -1.149 local terms energy: -177.441062 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -453.159009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.577779 (E_RNA) where: Base-Base interactions energy: -284.716 where: short stacking energy: -123.364 Base-Backbone interact. energy: -0.391 local terms energy: -168.470276 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -453.272138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.272138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.517564 (E_RNA) where: Base-Base interactions energy: -274.736 where: short stacking energy: -119.167 Base-Backbone interact. energy: -0.575 local terms energy: -178.206303 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -431.153836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.153836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.282279 (E_RNA) where: Base-Base interactions energy: -274.920 where: short stacking energy: -114.466 Base-Backbone interact. energy: -0.141 local terms energy: -156.220427 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -405.648749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.648749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.070354 (E_RNA) where: Base-Base interactions energy: -252.068 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.356 local terms energy: -153.646215 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -394.935621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.935621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492291 (E_RNA) where: Base-Base interactions energy: -265.487 where: short stacking energy: -103.466 Base-Backbone interact. energy: -1.032 local terms energy: -128.972860 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -646.664794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.664794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.520161 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.687 local terms energy: -208.059566 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -649.504309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.504309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.268894 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -170.270 Base-Backbone interact. energy: 0.403 local terms energy: -217.446488 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -574.592128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468922 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -162.695 Base-Backbone interact. energy: 0.646 local terms energy: -180.745440 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -545.549463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926905 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.732 local terms energy: -190.151506 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -527.137190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934268 (E_RNA) where: Base-Base interactions energy: -350.862 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.279 local terms energy: -176.793068 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -456.077915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.077915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.252009 (E_RNA) where: Base-Base interactions energy: -288.891 where: short stacking energy: -132.294 Base-Backbone interact. energy: 0.619 local terms energy: -168.979962 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -442.858189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.858189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.248119 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -111.718 Base-Backbone interact. energy: 1.059 local terms energy: -170.588600 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -429.629998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.629998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.191262 (E_RNA) where: Base-Base interactions energy: -285.180 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.726 local terms energy: -144.285432 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -410.821866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.821866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.070317 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -102.365 Base-Backbone interact. energy: 1.328 local terms energy: -156.147392 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -399.339562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.675549 (E_RNA) where: Base-Base interactions energy: -264.073 where: short stacking energy: -107.157 Base-Backbone interact. energy: 0.498 local terms energy: -136.100495 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -655.677704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.677704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.970323 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.559 local terms energy: -214.963502 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -640.811801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.811801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.389386 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -172.052 Base-Backbone interact. energy: -1.048 local terms energy: -213.398155 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -562.132997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847798 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -167.155 Base-Backbone interact. energy: -1.736 local terms energy: -191.031905 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -548.858254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.858254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442360 (E_RNA) where: Base-Base interactions energy: -355.695 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.623 local terms energy: -193.124271 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -516.855914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.855914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838874 (E_RNA) where: Base-Base interactions energy: -352.616 where: short stacking energy: -139.322 Base-Backbone interact. energy: -0.215 local terms energy: -165.007635 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -440.901622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.901622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.311333 (E_RNA) where: Base-Base interactions energy: -271.900 where: short stacking energy: -116.919 Base-Backbone interact. energy: -1.155 local terms energy: -169.256112 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -454.844291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.844291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.524366 (E_RNA) where: Base-Base interactions energy: -296.063 where: short stacking energy: -136.423 Base-Backbone interact. energy: 0.830 local terms energy: -160.290679 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -411.560982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.560982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.011701 (E_RNA) where: Base-Base interactions energy: -268.689 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.091 local terms energy: -143.231434 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -413.517922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.517922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.635556 (E_RNA) where: Base-Base interactions energy: -280.158 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.613 local terms energy: -133.864577 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -392.493560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.493560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.776730 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.706 local terms energy: -130.633231 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -654.884598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.884598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.849038 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -181.289 Base-Backbone interact. energy: 0.649 local terms energy: -213.804704 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -634.087921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.087921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.431886 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -173.802 Base-Backbone interact. energy: -1.031 local terms energy: -197.521421 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -575.742958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310930 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.480 local terms energy: -194.242882 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -557.773813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002624 (E_RNA) where: Base-Base interactions energy: -378.738 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.235 local terms energy: -179.029753 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -513.798918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.798918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170784 (E_RNA) where: Base-Base interactions energy: -329.956 where: short stacking energy: -133.634 Base-Backbone interact. energy: 1.988 local terms energy: -186.202685 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -457.834252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.834252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.392626 (E_RNA) where: Base-Base interactions energy: -307.723 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.765 local terms energy: -149.904597 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -448.785562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.785562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.479127 (E_RNA) where: Base-Base interactions energy: -289.261 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.484 local terms energy: -159.734502 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -436.964157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.710945 (E_RNA) where: Base-Base interactions energy: -284.646 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.514 local terms energy: -152.550583 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -391.263826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.263826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.669991 (E_RNA) where: Base-Base interactions energy: -261.863 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.739 local terms energy: -129.068132 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -405.509563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.509563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.019315 (E_RNA) where: Base-Base interactions energy: -257.547 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.898 local terms energy: -147.574375 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -648.478993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.478993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.163044 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -174.723 Base-Backbone interact. energy: -1.323 local terms energy: -216.653932 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -643.349735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.349735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.436104 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.905 local terms energy: -211.585319 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -543.636680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657911 (E_RNA) where: Base-Base interactions energy: -352.515 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.324 local terms energy: -191.819297 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -550.230226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251526 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -140.465 Base-Backbone interact. energy: -1.379 local terms energy: -183.815341 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -526.480291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.480291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.807615 (E_RNA) where: Base-Base interactions energy: -346.775 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.300 local terms energy: -179.732883 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -476.170758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.170758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.760396 (E_RNA) where: Base-Base interactions energy: -292.665 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.593 local terms energy: -183.502670 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -435.280773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.280773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.988807 (E_RNA) where: Base-Base interactions energy: -286.417 where: short stacking energy: -113.739 Base-Backbone interact. energy: -1.309 local terms energy: -148.263018 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -403.405023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.405023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.435357 (E_RNA) where: Base-Base interactions energy: -266.494 where: short stacking energy: -120.385 Base-Backbone interact. energy: 2.856 local terms energy: -140.796857 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -427.044531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.044531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.458433 (E_RNA) where: Base-Base interactions energy: -288.204 where: short stacking energy: -118.561 Base-Backbone interact. energy: -1.104 local terms energy: -138.150412 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -410.121431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.121431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.364012 (E_RNA) where: Base-Base interactions energy: -261.851 where: short stacking energy: -116.626 Base-Backbone interact. energy: 1.315 local terms energy: -150.828087 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -651.724341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.724341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.219724 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -173.359 Base-Backbone interact. energy: 0.431 local terms energy: -212.039192 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -636.327322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.327322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.836198 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -172.928 Base-Backbone interact. energy: -1.140 local terms energy: -200.217620 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -589.880046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.627932 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -168.827 Base-Backbone interact. energy: -1.102 local terms energy: -198.836669 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -548.350258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.350258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242954 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.261 local terms energy: -176.078035 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -528.688094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.688094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010880 (E_RNA) where: Base-Base interactions energy: -348.041 where: short stacking energy: -154.832 Base-Backbone interact. energy: -1.104 local terms energy: -179.865667 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -474.203636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.203636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.706458 (E_RNA) where: Base-Base interactions energy: -297.032 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.409 local terms energy: -177.266373 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -454.842691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.842691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.132037 (E_RNA) where: Base-Base interactions energy: -287.226 where: short stacking energy: -124.969 Base-Backbone interact. energy: -1.669 local terms energy: -166.237668 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -418.245838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.245838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.554514 (E_RNA) where: Base-Base interactions energy: -251.916 where: short stacking energy: -94.258 Base-Backbone interact. energy: -1.684 local terms energy: -164.954403 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -434.884931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.884931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.265848 (E_RNA) where: Base-Base interactions energy: -277.009 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.982 local terms energy: -157.274824 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -421.304236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.304236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.185953 (E_RNA) where: Base-Base interactions energy: -265.897 where: short stacking energy: -119.445 Base-Backbone interact. energy: 2.904 local terms energy: -159.192535 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -664.501835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.501835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.047178 (E_RNA) where: Base-Base interactions energy: -448.997 where: short stacking energy: -183.287 Base-Backbone interact. energy: -0.677 local terms energy: -215.373382 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -598.661349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729401 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.295 local terms energy: -196.573078 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -621.638165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.638165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.043088 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.455 local terms energy: -201.119721 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -544.472656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.472656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.242692 (E_RNA) where: Base-Base interactions energy: -354.637 where: short stacking energy: -149.963 Base-Backbone interact. energy: -1.020 local terms energy: -189.586234 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -519.314438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.314438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.389986 (E_RNA) where: Base-Base interactions energy: -332.818 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.593 local terms energy: -186.979016 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -461.744668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.744668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.192128 (E_RNA) where: Base-Base interactions energy: -299.379 where: short stacking energy: -127.803 Base-Backbone interact. energy: -0.470 local terms energy: -162.343922 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -446.415098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.415098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.032668 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -122.387 Base-Backbone interact. energy: 1.308 local terms energy: -150.215415 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -415.246392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.246392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.251512 (E_RNA) where: Base-Base interactions energy: -282.530 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.679 local terms energy: -133.042362 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -420.001657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.001657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.026989 (E_RNA) where: Base-Base interactions energy: -273.773 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.685 local terms energy: -146.568834 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -397.175956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.175956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.600070 (E_RNA) where: Base-Base interactions energy: -248.224 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.225 local terms energy: -149.150201 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -650.086112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.086112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.395997 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.580 local terms energy: -213.880596 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -600.920226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228260 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -159.158 Base-Backbone interact. energy: 3.473 local terms energy: -196.268063 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -631.684226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.684226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.218505 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -182.817 Base-Backbone interact. energy: 0.542 local terms energy: -205.153325 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -544.232080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964434 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.418 local terms energy: -185.135998 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -527.593664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.593664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.027186 (E_RNA) where: Base-Base interactions energy: -345.241 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.685 local terms energy: -182.101003 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -459.746561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.495409 (E_RNA) where: Base-Base interactions energy: -301.292 where: short stacking energy: -130.905 Base-Backbone interact. energy: 1.839 local terms energy: -161.042422 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -444.101574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.101574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.376372 (E_RNA) where: Base-Base interactions energy: -280.394 where: short stacking energy: -119.177 Base-Backbone interact. energy: 1.360 local terms energy: -165.342326 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -422.084366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.084366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.676927 (E_RNA) where: Base-Base interactions energy: -287.115 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.920 local terms energy: -134.641477 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -429.054976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.054976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.397036 (E_RNA) where: Base-Base interactions energy: -271.481 where: short stacking energy: -121.173 Base-Backbone interact. energy: -0.582 local terms energy: -157.333928 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -398.371167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.371167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.300697 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.451 local terms energy: -133.361934 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -638.492770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.492770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.085025 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -178.744 Base-Backbone interact. energy: -0.917 local terms energy: -212.807697 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -636.918699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.918699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.946453 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.621 local terms energy: -211.269462 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -586.304913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.304913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134644 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -162.935 Base-Backbone interact. energy: -1.128 local terms energy: -176.865655 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -529.755479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.307457 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.699 local terms energy: -181.308421 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -514.587322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.587322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429676 (E_RNA) where: Base-Base interactions energy: -348.701 where: short stacking energy: -138.348 Base-Backbone interact. energy: 0.876 local terms energy: -167.604519 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -453.736242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.736242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.176276 (E_RNA) where: Base-Base interactions energy: -290.745 where: short stacking energy: -135.913 Base-Backbone interact. energy: 4.905 local terms energy: -168.336530 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -427.586890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.586890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.212824 (E_RNA) where: Base-Base interactions energy: -280.959 where: short stacking energy: -126.474 Base-Backbone interact. energy: -0.300 local terms energy: -146.953581 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -448.439254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.843583 (E_RNA) where: Base-Base interactions energy: -292.152 where: short stacking energy: -120.320 Base-Backbone interact. energy: 0.005 local terms energy: -156.696911 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -414.261755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.261755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.894045 (E_RNA) where: Base-Base interactions energy: -272.447 where: short stacking energy: -111.356 Base-Backbone interact. energy: 0.759 local terms energy: -143.205834 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -392.797594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.797594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.484273 (E_RNA) where: Base-Base interactions energy: -255.016 where: short stacking energy: -104.729 Base-Backbone interact. energy: -0.115 local terms energy: -138.353679 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -651.794470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.794470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.217126 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -184.297 Base-Backbone interact. energy: -0.563 local terms energy: -212.239200 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -635.350667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.350667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.613726 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -180.858 Base-Backbone interact. energy: 0.483 local terms energy: -195.292284 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -587.437142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747443 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.189 local terms energy: -183.842576 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -522.857800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.857800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.848259 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.043 local terms energy: -181.067749 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -463.546928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.546928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.970341 (E_RNA) where: Base-Base interactions energy: -296.228 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.821 local terms energy: -166.920487 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -501.527254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.498896 (E_RNA) where: Base-Base interactions energy: -339.405 where: short stacking energy: -131.811 Base-Backbone interact. energy: 1.431 local terms energy: -164.525030 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -445.576081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.576081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.727840 (E_RNA) where: Base-Base interactions energy: -279.758 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.373 local terms energy: -165.596655 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -413.748246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.748246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.243770 (E_RNA) where: Base-Base interactions energy: -261.866 where: short stacking energy: -107.199 Base-Backbone interact. energy: -1.047 local terms energy: -151.330669 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -407.263998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.263998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.671710 (E_RNA) where: Base-Base interactions energy: -256.446 where: short stacking energy: -96.630 Base-Backbone interact. energy: 0.428 local terms energy: -151.653086 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -400.643445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.643445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.166485 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -105.482 Base-Backbone interact. energy: -1.865 local terms energy: -135.778645 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -650.098717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.098717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.822747 (E_RNA) where: Base-Base interactions energy: -438.777 where: short stacking energy: -186.190 Base-Backbone interact. energy: -1.200 local terms energy: -210.845821 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -636.647030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.647030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.066548 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -176.178 Base-Backbone interact. energy: 0.416 local terms energy: -193.165434 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.427115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952889 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -154.065 Base-Backbone interact. energy: -1.137 local terms energy: -196.660012 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -543.073401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.236130 (E_RNA) where: Base-Base interactions energy: -349.767 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.355 local terms energy: -193.113832 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -459.820006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.820006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.876142 (E_RNA) where: Base-Base interactions energy: -285.338 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.294 local terms energy: -175.244793 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -491.461172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.461172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.591609 (E_RNA) where: Base-Base interactions energy: -333.226 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.845 local terms energy: -157.520188 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -433.050080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.050080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.264556 (E_RNA) where: Base-Base interactions energy: -282.990 where: short stacking energy: -113.070 Base-Backbone interact. energy: 2.888 local terms energy: -153.161660 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -418.519612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.519612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.927076 (E_RNA) where: Base-Base interactions energy: -260.837 where: short stacking energy: -99.491 Base-Backbone interact. energy: -0.559 local terms energy: -157.530558 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -414.441571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.441571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.275810 (E_RNA) where: Base-Base interactions energy: -281.869 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.499 local terms energy: -132.907676 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -399.090068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.090068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.945837 (E_RNA) where: Base-Base interactions energy: -257.102 where: short stacking energy: -111.230 Base-Backbone interact. energy: -0.853 local terms energy: -142.990852 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -644.529189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.529189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.869350 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -180.999 Base-Backbone interact. energy: -1.028 local terms energy: -212.351462 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -649.137410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.137410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.650817 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.737 local terms energy: -207.285377 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -575.937541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.539579 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -160.961 Base-Backbone interact. energy: 0.482 local terms energy: -189.165178 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -542.448674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.448674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601598 (E_RNA) where: Base-Base interactions energy: -359.350 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.425 local terms energy: -182.826750 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -529.710677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.710677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.444657 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -140.954 Base-Backbone interact. energy: -0.469 local terms energy: -195.731543 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -468.687518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.687518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.888814 (E_RNA) where: Base-Base interactions energy: -315.448 where: short stacking energy: -143.176 Base-Backbone interact. energy: -0.978 local terms energy: -152.463178 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -441.335429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.335429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.073851 (E_RNA) where: Base-Base interactions energy: -291.346 where: short stacking energy: -134.435 Base-Backbone interact. energy: -1.600 local terms energy: -149.127418 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -408.958290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.958290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.230265 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -91.831 Base-Backbone interact. energy: 0.332 local terms energy: -146.544982 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -400.775893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.775893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.097988 (E_RNA) where: Base-Base interactions energy: -251.913 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.484 local terms energy: -148.701003 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -393.566340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.566340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.743296 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -99.271 Base-Backbone interact. energy: 0.227 local terms energy: -147.659108 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -652.089135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.089135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.265069 (E_RNA) where: Base-Base interactions energy: -449.164 where: short stacking energy: -183.570 Base-Backbone interact. energy: -1.877 local terms energy: -201.223754 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -57.215 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -639.685415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.685415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.293673 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.260 local terms energy: -209.175597 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -563.357701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195921 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.998 local terms energy: -187.993279 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -551.311896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.311896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737810 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -150.940 Base-Backbone interact. energy: 0.839 local terms energy: -168.617856 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -536.364608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.364608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.859565 (E_RNA) where: Base-Base interactions energy: -350.452 where: short stacking energy: -135.924 Base-Backbone interact. energy: 1.782 local terms energy: -188.190186 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -474.015174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.015174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.695544 (E_RNA) where: Base-Base interactions energy: -302.207 where: short stacking energy: -151.685 Base-Backbone interact. energy: 0.219 local terms energy: -172.708032 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -460.420102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.420102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.972039 (E_RNA) where: Base-Base interactions energy: -306.655 where: short stacking energy: -117.340 Base-Backbone interact. energy: 0.841 local terms energy: -155.158560 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -433.108509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.108509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.836340 (E_RNA) where: Base-Base interactions energy: -284.827 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.597 local terms energy: -148.412175 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -406.073621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.073621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.465604 (E_RNA) where: Base-Base interactions energy: -262.866 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.741 local terms energy: -143.858633 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -392.469576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.469576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.102790 (E_RNA) where: Base-Base interactions energy: -248.933 where: short stacking energy: -107.034 Base-Backbone interact. energy: 2.592 local terms energy: -146.762315 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -654.648340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.648340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.396891 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -186.281 Base-Backbone interact. energy: -0.702 local terms energy: -213.031548 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -57.520 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -639.939650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.939650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.835145 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.354 local terms energy: -208.011526 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -556.756908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.274904 (E_RNA) where: Base-Base interactions energy: -381.224 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.285 local terms energy: -175.765422 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -554.911858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.911858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677767 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.670 local terms energy: -191.033785 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -534.583790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.583790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508483 (E_RNA) where: Base-Base interactions energy: -356.649 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.808 local terms energy: -178.052226 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -463.223472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.223472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.385808 (E_RNA) where: Base-Base interactions energy: -303.868 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.182 local terms energy: -159.335696 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -435.553495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.553495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.155934 (E_RNA) where: Base-Base interactions energy: -290.316 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.645 local terms energy: -145.195426 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -444.175703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.175703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.163202 (E_RNA) where: Base-Base interactions energy: -294.511 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.570 local terms energy: -150.082408 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -405.433052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.433052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.465284 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -97.254 Base-Backbone interact. energy: 0.010 local terms energy: -144.126186 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -381.714846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.714846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.921900 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.673 local terms energy: -128.725559 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -637.866690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.866690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.372354 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.392 local terms energy: -204.668759 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -643.988838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.988838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.815022 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -175.965 Base-Backbone interact. energy: 0.508 local terms energy: -208.283894 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -572.500109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881765 (E_RNA) where: Base-Base interactions energy: -369.020 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.222 local terms energy: -203.639712 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -521.997877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325738 (E_RNA) where: Base-Base interactions energy: -349.830 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.485 local terms energy: -172.010147 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -524.112768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.112768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.046447 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.413 local terms energy: -169.594198 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -474.866757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.866757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111131 (E_RNA) where: Base-Base interactions energy: -314.217 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.846 local terms energy: -160.048225 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -440.276278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.276278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.419786 (E_RNA) where: Base-Base interactions energy: -278.306 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.235 local terms energy: -162.879188 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -420.489519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.489519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.327955 (E_RNA) where: Base-Base interactions energy: -269.082 where: short stacking energy: -122.983 Base-Backbone interact. energy: 0.820 local terms energy: -153.066108 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -407.969301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.956345 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -108.084 Base-Backbone interact. energy: 5.658 local terms energy: -144.110942 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -383.687194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.687194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.425821 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.250 local terms energy: -145.327755 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -642.966622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.966622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.865021 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -191.607 Base-Backbone interact. energy: -0.455 local terms energy: -200.286405 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -649.907250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.907250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.373128 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.780 local terms energy: -206.085955 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -567.709907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043545 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.192 local terms energy: -188.759775 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -527.415711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.415711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.933479 (E_RNA) where: Base-Base interactions energy: -352.982 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.538 local terms energy: -174.413960 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -513.382840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.382840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.541741 (E_RNA) where: Base-Base interactions energy: -329.346 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.331 local terms energy: -184.864711 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -463.203017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.203017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.277885 (E_RNA) where: Base-Base interactions energy: -293.448 where: short stacking energy: -111.558 Base-Backbone interact. energy: 0.369 local terms energy: -171.198225 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -428.901622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.901622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.090208 (E_RNA) where: Base-Base interactions energy: -296.513 where: short stacking energy: -113.603 Base-Backbone interact. energy: -1.659 local terms energy: -130.917882 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -420.572416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.572416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.164505 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.839 local terms energy: -154.253876 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -405.344261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773273 (E_RNA) where: Base-Base interactions energy: -252.852 where: short stacking energy: -99.241 Base-Backbone interact. energy: -1.236 local terms energy: -151.684564 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -375.533109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.533109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.035314 (E_RNA) where: Base-Base interactions energy: -238.903 where: short stacking energy: -96.375 Base-Backbone interact. energy: 5.340 local terms energy: -142.472405 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -642.160460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.160460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.465779 (E_RNA) where: Base-Base interactions energy: -446.886 where: short stacking energy: -179.175 Base-Backbone interact. energy: -1.014 local terms energy: -194.565606 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -624.203406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.203406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.756218 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.542 local terms energy: -204.708602 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -56.782 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -576.034020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618278 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -169.412 Base-Backbone interact. energy: 2.214 local terms energy: -183.109186 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -565.396382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223456 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.083 local terms energy: -179.735103 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -520.454110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.821083 (E_RNA) where: Base-Base interactions energy: -339.468 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.307 local terms energy: -181.045453 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -458.494358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.494358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.847882 (E_RNA) where: Base-Base interactions energy: -304.184 where: short stacking energy: -131.113 Base-Backbone interact. energy: 2.435 local terms energy: -157.099018 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -453.931415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.931415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.168525 (E_RNA) where: Base-Base interactions energy: -285.287 where: short stacking energy: -135.246 Base-Backbone interact. energy: -1.984 local terms energy: -166.897399 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -433.030381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.030381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.979488 (E_RNA) where: Base-Base interactions energy: -280.671 where: short stacking energy: -126.413 Base-Backbone interact. energy: -1.419 local terms energy: -151.889008 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -404.939861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.939861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.272376 (E_RNA) where: Base-Base interactions energy: -256.174 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.596 local terms energy: -148.502607 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -383.811064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.811064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.265072 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.157 local terms energy: -146.869111 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -625.069027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.069027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.223631 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.696 local terms energy: -196.159628 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -642.378036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.378036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.923023 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -178.472 Base-Backbone interact. energy: -1.453 local terms energy: -202.943757 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -557.645123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033450 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -149.365 Base-Backbone interact. energy: 0.932 local terms energy: -188.431662 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -572.860522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.860522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969005 (E_RNA) where: Base-Base interactions energy: -384.292 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.719 local terms energy: -187.957323 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -517.183997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.183997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.394187 (E_RNA) where: Base-Base interactions energy: -341.398 where: short stacking energy: -135.729 Base-Backbone interact. energy: -0.170 local terms energy: -175.826979 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -466.853724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.853724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.509924 (E_RNA) where: Base-Base interactions energy: -291.994 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.251 local terms energy: -175.264687 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -446.981419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.981419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.146037 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -124.005 Base-Backbone interact. energy: 2.017 local terms energy: -163.039805 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -425.730365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.730365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.004235 (E_RNA) where: Base-Base interactions energy: -281.293 where: short stacking energy: -110.014 Base-Backbone interact. energy: 0.249 local terms energy: -144.959960 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -419.353532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.353532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.386807 (E_RNA) where: Base-Base interactions energy: -269.215 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.245 local terms energy: -149.926864 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -378.176050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687826 (E_RNA) where: Base-Base interactions energy: -248.311 where: short stacking energy: -90.389 Base-Backbone interact. energy: 0.723 local terms energy: -131.099337 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -651.294285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.294285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.380915 (E_RNA) where: Base-Base interactions energy: -445.737 where: short stacking energy: -187.537 Base-Backbone interact. energy: -1.022 local terms energy: -204.622154 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -634.667197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.667197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.065862 (E_RNA) where: Base-Base interactions energy: -428.298 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.870 local terms energy: -205.897936 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -560.910899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261565 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -164.977 Base-Backbone interact. energy: 1.647 local terms energy: -180.045953 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -537.341253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.341253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.478011 (E_RNA) where: Base-Base interactions energy: -352.461 where: short stacking energy: -140.733 Base-Backbone interact. energy: 0.223 local terms energy: -185.240099 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -558.933474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221159 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -155.185 Base-Backbone interact. energy: 0.312 local terms energy: -181.420221 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -461.651880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.651880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.468250 (E_RNA) where: Base-Base interactions energy: -290.001 where: short stacking energy: -132.016 Base-Backbone interact. energy: 0.656 local terms energy: -173.122693 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -456.140586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.140586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.429424 (E_RNA) where: Base-Base interactions energy: -299.146 where: short stacking energy: -126.487 Base-Backbone interact. energy: 1.774 local terms energy: -159.057929 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -428.457439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.457439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.957051 (E_RNA) where: Base-Base interactions energy: -281.487 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.314 local terms energy: -148.155956 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -421.115844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.115844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.438471 (E_RNA) where: Base-Base interactions energy: -275.081 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.738 local terms energy: -145.619531 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -387.973716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.973716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.415196 (E_RNA) where: Base-Base interactions energy: -238.472 where: short stacking energy: -105.565 Base-Backbone interact. energy: 1.423 local terms energy: -151.365737 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -637.993505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.993505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.288626 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -170.317 Base-Backbone interact. energy: 0.924 local terms energy: -198.643970 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -650.628817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.628817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.762600 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -185.429 Base-Backbone interact. energy: -0.243 local terms energy: -209.081780 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -562.862050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.862050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168679 (E_RNA) where: Base-Base interactions energy: -388.386 where: short stacking energy: -159.081 Base-Backbone interact. energy: 0.588 local terms energy: -176.371049 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -530.580722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056519 (E_RNA) where: Base-Base interactions energy: -346.307 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.203 local terms energy: -185.546906 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -508.140635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.140635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.712575 (E_RNA) where: Base-Base interactions energy: -350.471 where: short stacking energy: -145.437 Base-Backbone interact. energy: -1.888 local terms energy: -156.353944 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -457.871165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.871165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.443528 (E_RNA) where: Base-Base interactions energy: -296.550 where: short stacking energy: -120.624 Base-Backbone interact. energy: -1.239 local terms energy: -160.654636 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -479.069370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.069370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.326023 (E_RNA) where: Base-Base interactions energy: -310.448 where: short stacking energy: -134.380 Base-Backbone interact. energy: -1.131 local terms energy: -167.747722 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -411.762541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.762541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.171064 (E_RNA) where: Base-Base interactions energy: -284.426 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.702 local terms energy: -127.043480 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -401.160261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.160261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.468209 (E_RNA) where: Base-Base interactions energy: -257.694 where: short stacking energy: -119.168 Base-Backbone interact. energy: 0.504 local terms energy: -144.278032 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -401.404318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.404318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.840686 (E_RNA) where: Base-Base interactions energy: -263.651 where: short stacking energy: -119.155 Base-Backbone interact. energy: -0.476 local terms energy: -137.713312 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -641.895553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.895553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.059032 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -182.399 Base-Backbone interact. energy: -0.455 local terms energy: -210.203692 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -634.201112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.201112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.687594 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -166.717 Base-Backbone interact. energy: -1.154 local terms energy: -200.527845 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -581.092135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997690 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -164.131 Base-Backbone interact. energy: 0.550 local terms energy: -186.374179 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -557.237878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.237878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373997 (E_RNA) where: Base-Base interactions energy: -369.108 where: short stacking energy: -148.696 Base-Backbone interact. energy: -1.129 local terms energy: -187.136941 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -523.609982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.609982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.274520 (E_RNA) where: Base-Base interactions energy: -338.389 where: short stacking energy: -142.448 Base-Backbone interact. energy: -0.803 local terms energy: -185.082737 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -444.787319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.787319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.596172 (E_RNA) where: Base-Base interactions energy: -303.831 where: short stacking energy: -132.915 Base-Backbone interact. energy: 1.242 local terms energy: -143.007175 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -456.520199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.520199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.000050 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.060 local terms energy: -157.736931 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -422.399563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.869014 (E_RNA) where: Base-Base interactions energy: -260.409 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.771 local terms energy: -161.688331 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -414.002904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.002904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.509997 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.165 local terms energy: -155.537262 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -401.825414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.825414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.514863 (E_RNA) where: Base-Base interactions energy: -254.800 where: short stacking energy: -101.774 Base-Backbone interact. energy: -0.330 local terms energy: -147.384221 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -644.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.610743 (E_RNA) where: Base-Base interactions energy: -435.458 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.277 local terms energy: -208.875868 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -644.573295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.573295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.192735 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -191.314 Base-Backbone interact. energy: 0.762 local terms energy: -207.915837 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -584.249236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502690 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.546 local terms energy: -193.356422 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -558.019006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052570 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.603 local terms energy: -178.062695 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -516.183995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.183995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028137 (E_RNA) where: Base-Base interactions energy: -346.297 where: short stacking energy: -146.618 Base-Backbone interact. energy: -1.141 local terms energy: -169.590477 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -467.194516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.194516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.447905 (E_RNA) where: Base-Base interactions energy: -292.123 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.431 local terms energy: -174.893814 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -444.927971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.927971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.879146 (E_RNA) where: Base-Base interactions energy: -298.229 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.470 local terms energy: -147.179539 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -436.298435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.298435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.524787 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.776 local terms energy: -166.706149 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -404.526585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.526585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.430512 (E_RNA) where: Base-Base interactions energy: -281.304 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.911 local terms energy: -123.215792 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -390.855589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.855589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.612004 (E_RNA) where: Base-Base interactions energy: -249.465 where: short stacking energy: -105.378 Base-Backbone interact. energy: -0.229 local terms energy: -141.917456 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -632.662056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.662056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.435434 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -174.633 Base-Backbone interact. energy: 2.094 local terms energy: -194.255931 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -651.314236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.314236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.235428 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -189.580 Base-Backbone interact. energy: -0.672 local terms energy: -207.360858 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -579.741801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.741801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557655 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -164.298 Base-Backbone interact. energy: 0.742 local terms energy: -176.820363 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -545.265131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.265131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.531760 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -158.786 Base-Backbone interact. energy: -2.339 local terms energy: -179.684916 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -548.431635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.431635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.596231 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.657 local terms energy: -187.479999 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -472.727016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.240788 (E_RNA) where: Base-Base interactions energy: -307.678 where: short stacking energy: -115.715 Base-Backbone interact. energy: 0.673 local terms energy: -166.235972 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -440.360572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.360572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.767811 (E_RNA) where: Base-Base interactions energy: -272.358 where: short stacking energy: -120.765 Base-Backbone interact. energy: -0.323 local terms energy: -168.086377 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -418.386288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.386288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.747856 (E_RNA) where: Base-Base interactions energy: -266.960 where: short stacking energy: -115.798 Base-Backbone interact. energy: 0.314 local terms energy: -152.101549 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -396.797567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.797567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.470066 (E_RNA) where: Base-Base interactions energy: -257.724 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.527 local terms energy: -139.218991 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -404.335464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.335464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.697146 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -109.096 Base-Backbone interact. energy: -0.827 local terms energy: -143.222085 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -647.571589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.571589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.593004 (E_RNA) where: Base-Base interactions energy: -445.074 where: short stacking energy: -193.933 Base-Backbone interact. energy: 2.744 local terms energy: -206.262574 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -636.212318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.212318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.639821 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -171.720 Base-Backbone interact. energy: 0.626 local terms energy: -212.142569 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -588.175064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.175064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296099 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -156.680 Base-Backbone interact. energy: -1.189 local terms energy: -190.942105 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -530.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873497 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.976 local terms energy: -176.257802 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -510.351201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.351201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558034 (E_RNA) where: Base-Base interactions energy: -337.609 where: short stacking energy: -148.238 Base-Backbone interact. energy: 0.419 local terms energy: -173.367856 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -449.964285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.964285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.508442 (E_RNA) where: Base-Base interactions energy: -298.487 where: short stacking energy: -113.378 Base-Backbone interact. energy: 6.099 local terms energy: -158.120175 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -464.500993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.500993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.977427 (E_RNA) where: Base-Base interactions energy: -292.773 where: short stacking energy: -121.503 Base-Backbone interact. energy: -1.473 local terms energy: -170.730961 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -419.073829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.073829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.346527 (E_RNA) where: Base-Base interactions energy: -266.598 where: short stacking energy: -112.332 Base-Backbone interact. energy: -1.018 local terms energy: -151.730150 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -418.040291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.040291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.472264 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -112.749 Base-Backbone interact. energy: 0.636 local terms energy: -164.138397 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -399.662959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.662959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.121150 (E_RNA) where: Base-Base interactions energy: -257.289 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.403 local terms energy: -142.428944 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -664.202902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.202902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.957281 (E_RNA) where: Base-Base interactions energy: -465.718 where: short stacking energy: -191.080 Base-Backbone interact. energy: -0.173 local terms energy: -199.066480 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -640.858006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.858006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.301744 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -181.123 Base-Backbone interact. energy: 2.278 local terms energy: -210.205203 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -560.341009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845233 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -158.496 Base-Backbone interact. energy: 0.432 local terms energy: -191.051357 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -539.738715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.964388 (E_RNA) where: Base-Base interactions energy: -362.898 where: short stacking energy: -158.123 Base-Backbone interact. energy: 1.063 local terms energy: -178.128789 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -530.169324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.169324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800813 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.501 local terms energy: -175.095716 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -470.659990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.659990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.679112 (E_RNA) where: Base-Base interactions energy: -298.582 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.142 local terms energy: -172.955409 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -423.551680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.551680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.198104 (E_RNA) where: Base-Base interactions energy: -263.080 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.360 local terms energy: -160.758133 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -408.123934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.123934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.765770 (E_RNA) where: Base-Base interactions energy: -255.298 where: short stacking energy: -110.033 Base-Backbone interact. energy: -0.808 local terms energy: -152.659955 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -423.182451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.182451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.668969 (E_RNA) where: Base-Base interactions energy: -270.277 where: short stacking energy: -102.095 Base-Backbone interact. energy: 0.577 local terms energy: -153.969443 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -360.724068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.724068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831222 (E_RNA) where: Base-Base interactions energy: -220.487 where: short stacking energy: -97.390 Base-Backbone interact. energy: 0.809 local terms energy: -146.153836 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -650.065795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.065795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.493564 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -172.439 Base-Backbone interact. energy: 0.617 local terms energy: -216.740975 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -623.222424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.222424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.854326 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -181.954 Base-Backbone interact. energy: 0.263 local terms energy: -200.660561 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -596.752055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739290 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -179.593 Base-Backbone interact. energy: -1.137 local terms energy: -195.730599 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -539.369212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.369212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.759830 (E_RNA) where: Base-Base interactions energy: -349.966 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.735 local terms energy: -189.058198 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -502.899992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.899992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.320426 (E_RNA) where: Base-Base interactions energy: -337.940 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.244 local terms energy: -165.136070 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -479.885292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.885292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.310716 (E_RNA) where: Base-Base interactions energy: -311.052 where: short stacking energy: -136.883 Base-Backbone interact. energy: 0.070 local terms energy: -169.328568 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -436.495293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.495293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.746344 (E_RNA) where: Base-Base interactions energy: -289.343 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.518 local terms energy: -146.885748 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -437.120616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.120616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.660042 (E_RNA) where: Base-Base interactions energy: -282.473 where: short stacking energy: -121.870 Base-Backbone interact. energy: -1.541 local terms energy: -153.645682 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -407.021485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.021485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.316800 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.297 local terms energy: -151.030995 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -402.160880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.673117 (E_RNA) where: Base-Base interactions energy: -249.599 where: short stacking energy: -101.189 Base-Backbone interact. energy: -0.617 local terms energy: -153.457540 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -650.741704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.741704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.015895 (E_RNA) where: Base-Base interactions energy: -452.504 where: short stacking energy: -181.527 Base-Backbone interact. energy: 1.018 local terms energy: -199.529426 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -633.685911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.685911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.346279 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -185.176 Base-Backbone interact. energy: -1.530 local terms energy: -198.358580 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -579.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.570217 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.325 local terms energy: -190.547215 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -544.770430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814137 (E_RNA) where: Base-Base interactions energy: -371.087 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.565 local terms energy: -174.161824 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -464.607755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.607755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.527546 (E_RNA) where: Base-Base interactions energy: -299.841 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.937 local terms energy: -164.748925 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -452.777706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.777706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.083999 (E_RNA) where: Base-Base interactions energy: -291.887 where: short stacking energy: -116.649 Base-Backbone interact. energy: -0.836 local terms energy: -160.360679 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -446.401512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.401512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.639504 (E_RNA) where: Base-Base interactions energy: -284.871 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.281 local terms energy: -161.488013 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -444.212205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.212205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.509933 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.343 local terms energy: -152.511726 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -432.204788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.204788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.485492 (E_RNA) where: Base-Base interactions energy: -276.407 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.962 local terms energy: -155.116319 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -383.156016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.156016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.605964 (E_RNA) where: Base-Base interactions energy: -257.211 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.917 local terms energy: -125.478474 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -660.565481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.565481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.130719 (E_RNA) where: Base-Base interactions energy: -452.349 where: short stacking energy: -185.261 Base-Backbone interact. energy: -0.724 local terms energy: -208.057491 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -627.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809512 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -187.042 Base-Backbone interact. energy: -0.092 local terms energy: -191.873044 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -582.271608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427159 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -162.067 Base-Backbone interact. energy: 0.876 local terms energy: -194.960851 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -534.936546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.936546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.177708 (E_RNA) where: Base-Base interactions energy: -353.028 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.710 local terms energy: -181.439952 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -498.597048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.997612 (E_RNA) where: Base-Base interactions energy: -334.359 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.617 local terms energy: -164.021331 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -455.056759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.056759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.617692 (E_RNA) where: Base-Base interactions energy: -298.761 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.260 local terms energy: -156.597085 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -443.857587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.857587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.935082 (E_RNA) where: Base-Base interactions energy: -293.868 where: short stacking energy: -133.837 Base-Backbone interact. energy: 1.828 local terms energy: -152.894714 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -437.786129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.786129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.432991 (E_RNA) where: Base-Base interactions energy: -290.412 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.683 local terms energy: -147.337717 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -417.217125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.217125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.687915 (E_RNA) where: Base-Base interactions energy: -270.315 where: short stacking energy: -112.801 Base-Backbone interact. energy: -1.864 local terms energy: -145.508393 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -406.016099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.016099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.291393 (E_RNA) where: Base-Base interactions energy: -249.363 where: short stacking energy: -111.642 Base-Backbone interact. energy: -1.653 local terms energy: -157.275010 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -644.632973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.632973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.232690 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -182.463 Base-Backbone interact. energy: -1.596 local terms energy: -201.511785 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -628.168601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.168601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.004204 (E_RNA) where: Base-Base interactions energy: -423.442 where: short stacking energy: -173.260 Base-Backbone interact. energy: 0.356 local terms energy: -205.917948 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -580.113301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.113301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612755 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -165.934 Base-Backbone interact. energy: -1.400 local terms energy: -189.949362 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -551.808783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211512 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -139.566 Base-Backbone interact. energy: -1.648 local terms energy: -178.321578 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -466.699381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.699381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.835864 (E_RNA) where: Base-Base interactions energy: -302.706 where: short stacking energy: -129.760 Base-Backbone interact. energy: -2.598 local terms energy: -161.531626 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -445.021424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.021424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.600356 (E_RNA) where: Base-Base interactions energy: -281.110 where: short stacking energy: -116.057 Base-Backbone interact. energy: 1.768 local terms energy: -166.258648 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -454.081622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.081622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.687622 (E_RNA) where: Base-Base interactions energy: -296.144 where: short stacking energy: -133.514 Base-Backbone interact. energy: 0.133 local terms energy: -158.676343 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -427.089144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.089144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.123967 (E_RNA) where: Base-Base interactions energy: -263.135 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.434 local terms energy: -164.555023 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -394.936150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.936150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.319844 (E_RNA) where: Base-Base interactions energy: -256.501 where: short stacking energy: -89.304 Base-Backbone interact. energy: -1.183 local terms energy: -137.635947 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -395.444796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.444796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.973755 (E_RNA) where: Base-Base interactions energy: -241.327 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.340 local terms energy: -154.306560 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -648.702023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.702023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.697880 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -185.208 Base-Backbone interact. energy: 1.503 local terms energy: -217.921882 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -615.138057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.138057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.206389 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -173.961 Base-Backbone interact. energy: -1.016 local terms energy: -195.595626 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -553.984848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.984848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747025 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -137.168 Base-Backbone interact. energy: 5.722 local terms energy: -190.078088 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -544.319945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.152171 (E_RNA) where: Base-Base interactions energy: -355.417 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.328 local terms energy: -189.406884 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -476.119803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.119803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.765974 (E_RNA) where: Base-Base interactions energy: -316.523 where: short stacking energy: -128.549 Base-Backbone interact. energy: -0.616 local terms energy: -159.626736 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -453.981540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.981540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.308374 (E_RNA) where: Base-Base interactions energy: -286.567 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.975 local terms energy: -166.766653 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -466.033231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.033231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.336385 (E_RNA) where: Base-Base interactions energy: -291.030 where: short stacking energy: -138.227 Base-Backbone interact. energy: -1.153 local terms energy: -174.153128 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -427.865798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.865798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.583365 (E_RNA) where: Base-Base interactions energy: -265.505 where: short stacking energy: -111.921 Base-Backbone interact. energy: 1.525 local terms energy: -164.604251 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -415.228722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.228722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.627494 (E_RNA) where: Base-Base interactions energy: -271.072 where: short stacking energy: -113.566 Base-Backbone interact. energy: -0.630 local terms energy: -143.925439 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -396.898620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.898620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.165539 (E_RNA) where: Base-Base interactions energy: -241.796 where: short stacking energy: -101.429 Base-Backbone interact. energy: 0.605 local terms energy: -155.974556 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -650.583392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.583392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.630602 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.518 local terms energy: -212.313681 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -636.614642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.614642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.177438 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.055 local terms energy: -201.391144 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -562.891925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.770141 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -145.292 Base-Backbone interact. energy: 0.094 local terms energy: -187.927265 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -559.286678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743000 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.909 local terms energy: -180.217031 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -481.184558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.184558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.097504 (E_RNA) where: Base-Base interactions energy: -319.628 where: short stacking energy: -127.820 Base-Backbone interact. energy: 3.576 local terms energy: -166.045866 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -451.695291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.695291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.855375 (E_RNA) where: Base-Base interactions energy: -289.615 where: short stacking energy: -124.970 Base-Backbone interact. energy: -0.225 local terms energy: -162.014661 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -430.070814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.070814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.772889 (E_RNA) where: Base-Base interactions energy: -280.354 where: short stacking energy: -116.742 Base-Backbone interact. energy: -1.065 local terms energy: -149.353996 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -420.406725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.406725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.220310 (E_RNA) where: Base-Base interactions energy: -281.686 where: short stacking energy: -117.467 Base-Backbone interact. energy: 0.539 local terms energy: -140.073465 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -411.146492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.146492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.157318 (E_RNA) where: Base-Base interactions energy: -263.501 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.525 local terms energy: -148.130818 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -341.502955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.502955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.292619 (E_RNA) where: Base-Base interactions energy: -223.704 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.452 local terms energy: -118.137385 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -653.632949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.632949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.838401 (E_RNA) where: Base-Base interactions energy: -452.600 where: short stacking energy: -189.230 Base-Backbone interact. energy: 1.676 local terms energy: -202.913935 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -647.624036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.624036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.215002 (E_RNA) where: Base-Base interactions energy: -455.296 where: short stacking energy: -184.669 Base-Backbone interact. energy: 0.707 local terms energy: -193.626091 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -543.344219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.021482 (E_RNA) where: Base-Base interactions energy: -358.415 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.419 local terms energy: -185.187885 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -562.076672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197295 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.666 local terms energy: -183.548909 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -472.209504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.209504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946973 (E_RNA) where: Base-Base interactions energy: -285.207 where: short stacking energy: -131.528 Base-Backbone interact. energy: -1.625 local terms energy: -186.114330 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -457.405515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.405515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.225656 (E_RNA) where: Base-Base interactions energy: -297.307 where: short stacking energy: -123.903 Base-Backbone interact. energy: -1.247 local terms energy: -159.672078 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -448.589740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.515512 (E_RNA) where: Base-Base interactions energy: -285.491 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.189 local terms energy: -163.835213 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -450.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.243393 (E_RNA) where: Base-Base interactions energy: -287.157 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.396 local terms energy: -163.690566 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -416.208924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.208924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.336844 (E_RNA) where: Base-Base interactions energy: -268.836 where: short stacking energy: -123.588 Base-Backbone interact. energy: 0.080 local terms energy: -148.580728 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -353.318514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.318514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.278889 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -88.377 Base-Backbone interact. energy: -0.804 local terms energy: -125.396280 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -647.941578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.941578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.118714 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.557 local terms energy: -217.842778 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -636.451152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.451152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.062799 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -174.187 Base-Backbone interact. energy: 2.627 local terms energy: -208.825282 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -548.527578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141899 (E_RNA) where: Base-Base interactions energy: -350.541 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.547 local terms energy: -198.053704 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -569.381628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.381628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698405 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -168.926 Base-Backbone interact. energy: -1.407 local terms energy: -181.821945 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -474.999320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.999320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.532805 (E_RNA) where: Base-Base interactions energy: -301.329 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.619 local terms energy: -173.584658 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -459.653015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.653015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.891841 (E_RNA) where: Base-Base interactions energy: -291.400 where: short stacking energy: -132.626 Base-Backbone interact. energy: -1.044 local terms energy: -167.447949 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -460.904886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.904886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.091788 (E_RNA) where: Base-Base interactions energy: -296.197 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.179 local terms energy: -164.716094 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -424.820930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.820930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.500419 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -107.711 Base-Backbone interact. energy: -0.227 local terms energy: -163.475347 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -398.744134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.744134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.017406 (E_RNA) where: Base-Base interactions energy: -237.677 where: short stacking energy: -96.639 Base-Backbone interact. energy: -1.129 local terms energy: -160.210631 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -349.469169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.469169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.398883 (E_RNA) where: Base-Base interactions energy: -220.047 where: short stacking energy: -87.070 Base-Backbone interact. energy: -2.503 local terms energy: -132.848946 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -660.410199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.410199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.682416 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -193.448 Base-Backbone interact. energy: -0.318 local terms energy: -213.370440 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -630.744680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.744680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.098630 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -186.945 Base-Backbone interact. energy: -0.412 local terms energy: -202.249513 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -570.991276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520237 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.362 local terms energy: -180.019269 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -533.012434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.012434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.436350 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.004 local terms energy: -165.489866 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -523.645945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.645945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865029 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -146.132 Base-Backbone interact. energy: -1.117 local terms energy: -170.122059 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -477.868119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.868119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.423588 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.122 local terms energy: -165.473580 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -428.509592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.509592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.831371 (E_RNA) where: Base-Base interactions energy: -278.458 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.590 local terms energy: -149.783171 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -425.436010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.436010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.885755 (E_RNA) where: Base-Base interactions energy: -281.200 where: short stacking energy: -117.954 Base-Backbone interact. energy: 0.133 local terms energy: -144.818857 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -389.819260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.819260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479341 (E_RNA) where: Base-Base interactions energy: -244.075 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.768 local terms energy: -145.635608 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -423.768556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.768556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.064949 (E_RNA) where: Base-Base interactions energy: -274.442 where: short stacking energy: -112.231 Base-Backbone interact. energy: 2.072 local terms energy: -151.694328 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -655.524558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.524558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.850219 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -185.724 Base-Backbone interact. energy: -1.094 local terms energy: -213.290222 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -647.469125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.469125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.617478 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -185.568 Base-Backbone interact. energy: -0.773 local terms energy: -209.729325 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -598.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789597 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -157.176 Base-Backbone interact. energy: 0.684 local terms energy: -200.357520 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -521.370798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.739622 (E_RNA) where: Base-Base interactions energy: -343.122 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.188 local terms energy: -178.429612 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -477.497331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.497331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706357 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.762 local terms energy: -180.736350 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -466.649958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.649958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.992430 (E_RNA) where: Base-Base interactions energy: -297.685 where: short stacking energy: -128.816 Base-Backbone interact. energy: 0.798 local terms energy: -170.105344 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -430.015347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.015347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.446904 (E_RNA) where: Base-Base interactions energy: -286.539 where: short stacking energy: -114.378 Base-Backbone interact. energy: 0.676 local terms energy: -144.583966 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -431.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.355452 (E_RNA) where: Base-Base interactions energy: -285.439 where: short stacking energy: -114.173 Base-Backbone interact. energy: 0.030 local terms energy: -146.946832 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -410.815265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.815265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.109901 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -102.675 Base-Backbone interact. energy: 0.275 local terms energy: -152.585268 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -420.124025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.124025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.749657 (E_RNA) where: Base-Base interactions energy: -264.007 where: short stacking energy: -103.219 Base-Backbone interact. energy: 0.025 local terms energy: -156.767759 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -647.880110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.880110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.466740 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -182.301 Base-Backbone interact. energy: 0.555 local terms energy: -209.112881 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -635.350944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.350944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.347218 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -181.861 Base-Backbone interact. energy: -0.851 local terms energy: -201.025024 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -585.532797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012060 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -155.645 Base-Backbone interact. energy: -1.758 local terms energy: -179.424247 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -528.133181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.738833 (E_RNA) where: Base-Base interactions energy: -341.398 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.744 local terms energy: -186.596761 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -482.651483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.309011 (E_RNA) where: Base-Base interactions energy: -314.158 where: short stacking energy: -120.478 Base-Backbone interact. energy: -2.068 local terms energy: -167.082853 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -451.124951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.124951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345514 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -127.413 Base-Backbone interact. energy: 1.814 local terms energy: -149.583891 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -449.067478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.067478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.443117 (E_RNA) where: Base-Base interactions energy: -301.621 where: short stacking energy: -141.224 Base-Backbone interact. energy: 0.522 local terms energy: -148.344524 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -431.592494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.592494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.183637 (E_RNA) where: Base-Base interactions energy: -266.341 where: short stacking energy: -111.730 Base-Backbone interact. energy: 1.350 local terms energy: -167.193117 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -409.008256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.008256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.189975 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.711 local terms energy: -152.071420 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -381.708491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.708491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.353945 (E_RNA) where: Base-Base interactions energy: -243.319 where: short stacking energy: -102.100 Base-Backbone interact. energy: -0.948 local terms energy: -138.087776 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -661.176924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.176924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.697263 (E_RNA) where: Base-Base interactions energy: -449.838 where: short stacking energy: -189.214 Base-Backbone interact. energy: 0.294 local terms energy: -212.154215 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -627.901252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.901252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.499070 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.881 local terms energy: -205.760003 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -571.730674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050093 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -152.427 Base-Backbone interact. energy: -1.374 local terms energy: -182.191888 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -524.293188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.293188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.936425 (E_RNA) where: Base-Base interactions energy: -345.073 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.592 local terms energy: -179.271363 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -495.843389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.843389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.253608 (E_RNA) where: Base-Base interactions energy: -329.287 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.426 local terms energy: -166.540749 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -448.020091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.020091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.215363 (E_RNA) where: Base-Base interactions energy: -290.855 where: short stacking energy: -133.272 Base-Backbone interact. energy: 0.199 local terms energy: -157.559558 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -435.456071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.456071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926249 (E_RNA) where: Base-Base interactions energy: -289.921 where: short stacking energy: -127.460 Base-Backbone interact. energy: -0.814 local terms energy: -145.190833 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -438.540516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.540516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.216181 (E_RNA) where: Base-Base interactions energy: -270.914 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.508 local terms energy: -167.793958 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -416.678902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.678902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.452975 (E_RNA) where: Base-Base interactions energy: -271.279 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.833 local terms energy: -145.341346 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -375.501099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.501099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.812069 (E_RNA) where: Base-Base interactions energy: -245.595 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.489 local terms energy: -130.727949 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -654.433439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.433439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.930757 (E_RNA) where: Base-Base interactions energy: -451.942 where: short stacking energy: -188.610 Base-Backbone interact. energy: -0.541 local terms energy: -202.447060 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -645.628531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.628531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.732255 (E_RNA) where: Base-Base interactions energy: -450.857 where: short stacking energy: -187.546 Base-Backbone interact. energy: 1.008 local terms energy: -195.882955 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -582.099698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.099698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537045 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -148.247 Base-Backbone interact. energy: 0.103 local terms energy: -182.566190 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -563.925805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.925805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070210 (E_RNA) where: Base-Base interactions energy: -375.111 where: short stacking energy: -155.679 Base-Backbone interact. energy: 0.270 local terms energy: -190.229042 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -506.273482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.273482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.032714 (E_RNA) where: Base-Base interactions energy: -329.998 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.480 local terms energy: -176.554409 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -463.271849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.271849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.518437 (E_RNA) where: Base-Base interactions energy: -308.556 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.775 local terms energy: -154.186884 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -447.411187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.411187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.552639 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -113.897 Base-Backbone interact. energy: 0.203 local terms energy: -169.519151 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -413.463921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.463921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.444010 (E_RNA) where: Base-Base interactions energy: -271.278 where: short stacking energy: -109.290 Base-Backbone interact. energy: 2.349 local terms energy: -145.515226 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -398.842628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.842628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.339454 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.633 local terms energy: -133.140645 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -346.274764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.274764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.996965 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.024 local terms energy: -133.899488 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -656.232427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.232427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.670503 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -190.093 Base-Backbone interact. energy: -0.471 local terms energy: -215.256614 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -635.640762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.640762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.363413 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.522 local terms energy: -195.224881 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -580.221554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883995 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -165.574 Base-Backbone interact. energy: -1.002 local terms energy: -191.775844 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -551.837938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.837938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178632 (E_RNA) where: Base-Base interactions energy: -358.060 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.691 local terms energy: -193.427074 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -468.923057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.923057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.813007 (E_RNA) where: Base-Base interactions energy: -301.851 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.165 local terms energy: -167.797521 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -436.572688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.572688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.806609 (E_RNA) where: Base-Base interactions energy: -277.503 where: short stacking energy: -114.217 Base-Backbone interact. energy: 0.746 local terms energy: -161.050322 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -412.518863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.518863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.992399 (E_RNA) where: Base-Base interactions energy: -278.126 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.475 local terms energy: -134.391460 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -426.876933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.876933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.664715 (E_RNA) where: Base-Base interactions energy: -294.799 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.674 local terms energy: -132.190808 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -407.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.297288 (E_RNA) where: Base-Base interactions energy: -258.847 where: short stacking energy: -114.154 Base-Backbone interact. energy: 0.364 local terms energy: -149.815054 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -359.705085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.192354 (E_RNA) where: Base-Base interactions energy: -239.172 where: short stacking energy: -90.906 Base-Backbone interact. energy: 0.867 local terms energy: -121.887653 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -665.226699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.226699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.847827 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -184.753 Base-Backbone interact. energy: 0.263 local terms energy: -215.456948 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -58.910 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -633.217755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.217755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.635474 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -179.508 Base-Backbone interact. energy: 0.381 local terms energy: -194.526455 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -587.310953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825570 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.011 local terms energy: -185.369799 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -546.944468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.944468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.908004 (E_RNA) where: Base-Base interactions energy: -362.731 where: short stacking energy: -146.500 Base-Backbone interact. energy: -1.101 local terms energy: -184.076394 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -483.229413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.229413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.737345 (E_RNA) where: Base-Base interactions energy: -320.558 where: short stacking energy: -132.477 Base-Backbone interact. energy: 2.783 local terms energy: -165.962427 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -443.831083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.831083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.224441 (E_RNA) where: Base-Base interactions energy: -297.318 where: short stacking energy: -135.154 Base-Backbone interact. energy: 0.032 local terms energy: -146.937843 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -418.349375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.349375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.740482 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.321 local terms energy: -160.532057 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -429.961131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.934092 (E_RNA) where: Base-Base interactions energy: -259.440 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.978 local terms energy: -170.516885 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -410.402624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.402624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.314908 (E_RNA) where: Base-Base interactions energy: -280.292 where: short stacking energy: -109.086 Base-Backbone interact. energy: -1.169 local terms energy: -129.854055 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -349.982579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.982579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.056545 (E_RNA) where: Base-Base interactions energy: -225.645 where: short stacking energy: -79.106 Base-Backbone interact. energy: -2.048 local terms energy: -125.363680 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -651.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.358236 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -182.041 Base-Backbone interact. energy: -0.690 local terms energy: -206.068453 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -640.679328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.679328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.255677 (E_RNA) where: Base-Base interactions energy: -443.378 where: short stacking energy: -182.268 Base-Backbone interact. energy: -0.461 local terms energy: -197.417054 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -590.590329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.590329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245119 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.119 local terms energy: -182.791342 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -540.234440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.234440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.678816 (E_RNA) where: Base-Base interactions energy: -352.648 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.875 local terms energy: -187.156403 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -477.145575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.145575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.355205 (E_RNA) where: Base-Base interactions energy: -309.206 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.299 local terms energy: -167.850486 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -459.768018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.768018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.441810 (E_RNA) where: Base-Base interactions energy: -289.376 where: short stacking energy: -129.207 Base-Backbone interact. energy: -1.119 local terms energy: -169.946412 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -446.701069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.701069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.794804 (E_RNA) where: Base-Base interactions energy: -288.838 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.860 local terms energy: -157.097579 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -418.779383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.779383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.601581 (E_RNA) where: Base-Base interactions energy: -271.361 where: short stacking energy: -108.238 Base-Backbone interact. energy: 1.066 local terms energy: -149.306321 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -410.133466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.133466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.918330 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -100.007 Base-Backbone interact. energy: -0.665 local terms energy: -152.831023 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -329.557880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.557880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.808921 (E_RNA) where: Base-Base interactions energy: -206.237 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.943 local terms energy: -127.629290 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -661.368355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.368355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.906872 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -192.439 Base-Backbone interact. energy: -0.056 local terms energy: -215.088848 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -636.232806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.232806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.543383 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -179.429 Base-Backbone interact. energy: 2.115 local terms energy: -191.256581 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.908835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821122 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.618 local terms energy: -195.038262 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -557.745802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414540 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.739 local terms energy: -183.233161 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -487.956466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.956466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072544 (E_RNA) where: Base-Base interactions energy: -322.199 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.233 local terms energy: -166.640328 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -463.145277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.704195 (E_RNA) where: Base-Base interactions energy: -292.826 where: short stacking energy: -134.871 Base-Backbone interact. energy: -0.548 local terms energy: -170.331037 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -440.683868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.683868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.256576 (E_RNA) where: Base-Base interactions energy: -284.133 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.402 local terms energy: -156.722055 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -409.620761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.620761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.693107 (E_RNA) where: Base-Base interactions energy: -275.045 where: short stacking energy: -103.590 Base-Backbone interact. energy: -1.487 local terms energy: -134.161891 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -399.478941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.478941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.761126 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -102.706 Base-Backbone interact. energy: -0.575 local terms energy: -135.161470 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -381.537691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.537691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.751549 (E_RNA) where: Base-Base interactions energy: -235.541 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.840 local terms energy: -152.370132 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -659.458824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.458824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.059571 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -181.193 Base-Backbone interact. energy: -0.639 local terms energy: -207.586737 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -632.488827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.488827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.688219 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -185.066 Base-Backbone interact. energy: 0.050 local terms energy: -197.439865 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -571.663567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892215 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.351 local terms energy: -173.197598 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -552.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963140 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.537 local terms energy: -184.045683 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -484.252015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.252015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.595509 (E_RNA) where: Base-Base interactions energy: -312.369 where: short stacking energy: -127.387 Base-Backbone interact. energy: -1.441 local terms energy: -170.785587 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -448.764020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.764020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.234477 (E_RNA) where: Base-Base interactions energy: -279.135 where: short stacking energy: -121.943 Base-Backbone interact. energy: 0.208 local terms energy: -170.307601 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -433.068223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.399445 (E_RNA) where: Base-Base interactions energy: -273.601 where: short stacking energy: -114.923 Base-Backbone interact. energy: 2.544 local terms energy: -162.342949 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -412.338373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.338373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.719522 (E_RNA) where: Base-Base interactions energy: -252.193 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.510 local terms energy: -160.016279 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -415.278571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.278571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.424916 (E_RNA) where: Base-Base interactions energy: -290.570 where: short stacking energy: -112.935 Base-Backbone interact. energy: 0.480 local terms energy: -125.335089 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -350.718998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.718998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.070835 (E_RNA) where: Base-Base interactions energy: -219.203 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.588 local terms energy: -135.279908 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -649.821762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.821762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.268119 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.705 local terms energy: -205.077045 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -633.424149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.424149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.893944 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -173.214 Base-Backbone interact. energy: -1.102 local terms energy: -202.248997 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -605.682095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.892704 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -157.462 Base-Backbone interact. energy: -1.339 local terms energy: -174.806217 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -539.465530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.236092 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.906 local terms energy: -183.747153 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -467.530447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.530447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079109 (E_RNA) where: Base-Base interactions energy: -301.335 where: short stacking energy: -124.449 Base-Backbone interact. energy: 0.327 local terms energy: -167.071503 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -492.581636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.581636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.799929 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -133.185 Base-Backbone interact. energy: -0.458 local terms energy: -169.050732 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -427.899778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.899778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.591484 (E_RNA) where: Base-Base interactions energy: -272.766 where: short stacking energy: -108.925 Base-Backbone interact. energy: 0.738 local terms energy: -156.563412 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -422.149840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.149840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155207 (E_RNA) where: Base-Base interactions energy: -277.739 where: short stacking energy: -117.230 Base-Backbone interact. energy: -1.266 local terms energy: -144.149718 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -353.520252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.520252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.838695 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -96.734 Base-Backbone interact. energy: 1.569 local terms energy: -129.459428 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -363.120052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.120052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.068462 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -90.271 Base-Backbone interact. energy: 3.894 local terms energy: -131.303063 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -647.092998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.092998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.465755 (E_RNA) where: Base-Base interactions energy: -448.109 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.630 local terms energy: -198.727102 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -54.136 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -604.200236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087540 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.533 local terms energy: -192.117464 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -630.236559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.236559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.304694 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.646 local terms energy: -212.171089 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -544.705937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068277 (E_RNA) where: Base-Base interactions energy: -348.934 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.283 local terms energy: -195.850501 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -487.352558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.850551 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.138 local terms energy: -190.462129 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -488.331076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.331076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769096 (E_RNA) where: Base-Base interactions energy: -327.431 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.336 local terms energy: -161.001853 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -439.212885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.212885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.852052 (E_RNA) where: Base-Base interactions energy: -285.320 where: short stacking energy: -126.687 Base-Backbone interact. energy: -1.020 local terms energy: -153.512712 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -410.952160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.952160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.275258 (E_RNA) where: Base-Base interactions energy: -276.579 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.244 local terms energy: -134.452253 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -374.101318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.101318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.766963 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -92.187 Base-Backbone interact. energy: -1.704 local terms energy: -142.271105 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -353.051533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.051533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.491085 (E_RNA) where: Base-Base interactions energy: -220.838 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.748 local terms energy: -132.905020 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -652.917961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.917961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.051914 (E_RNA) where: Base-Base interactions energy: -450.269 where: short stacking energy: -181.563 Base-Backbone interact. energy: -0.548 local terms energy: -202.234427 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -603.057214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.057214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.819112 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.572 local terms energy: -185.401168 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -623.914085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.914085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.679219 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -177.074 Base-Backbone interact. energy: 0.271 local terms energy: -181.958139 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -541.136234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.136234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998029 (E_RNA) where: Base-Base interactions energy: -361.145 where: short stacking energy: -157.039 Base-Backbone interact. energy: -1.130 local terms energy: -179.722626 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -497.420264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.420264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814534 (E_RNA) where: Base-Base interactions energy: -327.143 where: short stacking energy: -129.019 Base-Backbone interact. energy: 0.483 local terms energy: -171.154318 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -468.861723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.861723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.633918 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -125.609 Base-Backbone interact. energy: -0.012 local terms energy: -162.477013 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -455.283976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.283976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.446440 (E_RNA) where: Base-Base interactions energy: -297.777 where: short stacking energy: -121.739 Base-Backbone interact. energy: -0.657 local terms energy: -157.012344 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -443.993530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.993530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.521779 (E_RNA) where: Base-Base interactions energy: -287.965 where: short stacking energy: -102.303 Base-Backbone interact. energy: 0.295 local terms energy: -156.851280 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -405.606474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.606474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.143532 (E_RNA) where: Base-Base interactions energy: -253.645 where: short stacking energy: -105.599 Base-Backbone interact. energy: 0.123 local terms energy: -152.621487 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -354.033433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.033433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.433364 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -87.204 Base-Backbone interact. energy: 2.124 local terms energy: -132.855124 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -651.442783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.442783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.579896 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -179.667 Base-Backbone interact. energy: -0.558 local terms energy: -208.536497 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -638.994966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.994966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.303173 (E_RNA) where: Base-Base interactions energy: -444.487 where: short stacking energy: -170.651 Base-Backbone interact. energy: 0.468 local terms energy: -195.283931 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -591.218629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027610 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -158.409 Base-Backbone interact. energy: 0.062 local terms energy: -183.358172 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -551.195595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.195595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490814 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.342 local terms energy: -195.852674 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -518.503007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.503007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684708 (E_RNA) where: Base-Base interactions energy: -341.868 where: short stacking energy: -133.975 Base-Backbone interact. energy: -0.545 local terms energy: -176.272067 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -500.106635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.106635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.034236 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.394 local terms energy: -173.421419 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -446.016465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.534020 (E_RNA) where: Base-Base interactions energy: -284.773 where: short stacking energy: -119.260 Base-Backbone interact. energy: 0.438 local terms energy: -162.198653 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -447.698216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.698216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.348050 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -112.978 Base-Backbone interact. energy: 2.414 local terms energy: -153.234856 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -399.129796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.129796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.712940 (E_RNA) where: Base-Base interactions energy: -271.218 where: short stacking energy: -99.261 Base-Backbone interact. energy: 6.075 local terms energy: -134.570447 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -358.597659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.597659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.271964 (E_RNA) where: Base-Base interactions energy: -232.165 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.245 local terms energy: -126.861965 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -646.111490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.111490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.650146 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -179.140 Base-Backbone interact. energy: -0.483 local terms energy: -213.140406 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -647.721148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.721148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.828710 (E_RNA) where: Base-Base interactions energy: -450.497 where: short stacking energy: -178.974 Base-Backbone interact. energy: -1.086 local terms energy: -196.246088 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -559.662091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.662091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.962332 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.454 local terms energy: -192.039814 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -564.274944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.731498 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -158.770 Base-Backbone interact. energy: 1.591 local terms energy: -167.225198 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -512.428079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.793396 (E_RNA) where: Base-Base interactions energy: -342.138 where: short stacking energy: -137.689 Base-Backbone interact. energy: 3.218 local terms energy: -173.873152 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -498.833937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.833937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.400969 (E_RNA) where: Base-Base interactions energy: -319.810 where: short stacking energy: -151.139 Base-Backbone interact. energy: -1.155 local terms energy: -179.436444 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -433.067103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.067103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.940100 (E_RNA) where: Base-Base interactions energy: -296.889 where: short stacking energy: -130.304 Base-Backbone interact. energy: 1.520 local terms energy: -138.571690 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -424.740288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.375563 (E_RNA) where: Base-Base interactions energy: -264.925 where: short stacking energy: -106.528 Base-Backbone interact. energy: 1.120 local terms energy: -162.570245 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -391.017348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.017348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.401230 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.645 local terms energy: -135.276849 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -391.453389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.453389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.597465 (E_RNA) where: Base-Base interactions energy: -264.728 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.915 local terms energy: -125.954198 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -645.066373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.066373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.419400 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -176.465 Base-Backbone interact. energy: -1.314 local terms energy: -198.665320 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -648.082061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.082061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.943350 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -179.702 Base-Backbone interact. energy: 0.339 local terms energy: -206.210819 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -570.853400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921618 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -152.297 Base-Backbone interact. energy: 1.157 local terms energy: -192.545685 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -559.427512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381827 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -170.918 Base-Backbone interact. energy: 0.803 local terms energy: -181.086036 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -511.149664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.149664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.071135 (E_RNA) where: Base-Base interactions energy: -345.799 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.346 local terms energy: -165.926645 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -464.556384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.556384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.029655 (E_RNA) where: Base-Base interactions energy: -298.884 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.768 local terms energy: -165.377508 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -467.654470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.654470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.738254 (E_RNA) where: Base-Base interactions energy: -287.832 where: short stacking energy: -116.763 Base-Backbone interact. energy: -0.620 local terms energy: -179.286150 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -428.253671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.253671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.534769 (E_RNA) where: Base-Base interactions energy: -270.351 where: short stacking energy: -115.388 Base-Backbone interact. energy: 0.790 local terms energy: -158.973631 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -394.239815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.527022 (E_RNA) where: Base-Base interactions energy: -260.948 where: short stacking energy: -105.639 Base-Backbone interact. energy: 1.256 local terms energy: -134.835049 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -395.483804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.483804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.886067 (E_RNA) where: Base-Base interactions energy: -245.552 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.852 local terms energy: -149.481775 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -638.525551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.525551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.975072 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -176.990 Base-Backbone interact. energy: -0.512 local terms energy: -205.106278 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -640.013620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.013620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.028713 (E_RNA) where: Base-Base interactions energy: -446.887 where: short stacking energy: -183.087 Base-Backbone interact. energy: 0.050 local terms energy: -193.192334 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -579.659293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.659293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506955 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -157.894 Base-Backbone interact. energy: -2.475 local terms energy: -206.267684 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -574.615723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.615723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018227 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -164.020 Base-Backbone interact. energy: 1.336 local terms energy: -184.212080 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -529.606751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.606751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.748161 (E_RNA) where: Base-Base interactions energy: -351.662 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.671 local terms energy: -178.414518 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -453.001222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.001222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.102862 (E_RNA) where: Base-Base interactions energy: -297.874 where: short stacking energy: -113.009 Base-Backbone interact. energy: -1.075 local terms energy: -155.153975 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -428.335684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.335684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.689972 (E_RNA) where: Base-Base interactions energy: -275.118 where: short stacking energy: -123.145 Base-Backbone interact. energy: 0.087 local terms energy: -153.658618 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -433.335668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.335668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.482128 (E_RNA) where: Base-Base interactions energy: -284.471 where: short stacking energy: -104.710 Base-Backbone interact. energy: -0.244 local terms energy: -148.767291 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -415.188605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.188605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.875014 (E_RNA) where: Base-Base interactions energy: -261.222 where: short stacking energy: -114.296 Base-Backbone interact. energy: -1.895 local terms energy: -152.758244 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -410.892350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.892350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.894914 (E_RNA) where: Base-Base interactions energy: -273.094 where: short stacking energy: -118.218 Base-Backbone interact. energy: 0.450 local terms energy: -139.251538 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -643.786943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.786943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.699574 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -182.731 Base-Backbone interact. energy: -0.710 local terms energy: -201.675285 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.395216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.395216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880042 (E_RNA) where: Base-Base interactions energy: -411.087 where: short stacking energy: -170.593 Base-Backbone interact. energy: -1.424 local terms energy: -188.369450 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -618.668280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.668280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.204447 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -169.652 Base-Backbone interact. energy: 0.387 local terms energy: -193.807067 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -545.959428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117551 (E_RNA) where: Base-Base interactions energy: -359.826 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.244 local terms energy: -186.047873 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -526.539564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.496654 (E_RNA) where: Base-Base interactions energy: -354.367 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.457 local terms energy: -172.672642 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -447.305001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.305001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.711082 (E_RNA) where: Base-Base interactions energy: -283.682 where: short stacking energy: -120.000 Base-Backbone interact. energy: -0.627 local terms energy: -163.401727 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -438.099669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.099669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.734847 (E_RNA) where: Base-Base interactions energy: -287.030 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.297 local terms energy: -151.407539 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -430.226288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.226288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.912506 (E_RNA) where: Base-Base interactions energy: -265.110 where: short stacking energy: -107.705 Base-Backbone interact. energy: -1.012 local terms energy: -164.790595 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -425.997907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.997907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.433470 (E_RNA) where: Base-Base interactions energy: -275.465 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.094 local terms energy: -150.874136 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -398.928500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.928500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.334740 (E_RNA) where: Base-Base interactions energy: -266.425 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.231 local terms energy: -132.678753 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -659.487190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.487190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.954717 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -188.090 Base-Backbone interact. energy: -0.542 local terms energy: -215.728532 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -581.649716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194510 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -158.840 Base-Backbone interact. energy: 0.419 local terms energy: -186.858488 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -625.395880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.395880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.401344 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -172.411 Base-Backbone interact. energy: 2.115 local terms energy: -208.571618 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -56.726 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -531.800306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967419 (E_RNA) where: Base-Base interactions energy: -356.335 where: short stacking energy: -140.794 Base-Backbone interact. energy: -1.924 local terms energy: -173.708817 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -537.384289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.384289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324344 (E_RNA) where: Base-Base interactions energy: -371.845 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.593 local terms energy: -165.886283 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -466.018687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.018687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.322787 (E_RNA) where: Base-Base interactions energy: -293.441 where: short stacking energy: -125.625 Base-Backbone interact. energy: -0.271 local terms energy: -173.610900 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -457.791061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.791061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.990965 (E_RNA) where: Base-Base interactions energy: -292.504 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.518 local terms energy: -164.969599 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -439.408688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.408688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.852053 (E_RNA) where: Base-Base interactions energy: -295.181 where: short stacking energy: -127.775 Base-Backbone interact. energy: 0.216 local terms energy: -144.887635 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -429.154981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.154981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.392538 (E_RNA) where: Base-Base interactions energy: -283.117 where: short stacking energy: -110.930 Base-Backbone interact. energy: -1.097 local terms energy: -146.177893 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -390.383306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.383306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424682 (E_RNA) where: Base-Base interactions energy: -256.208 where: short stacking energy: -110.646 Base-Backbone interact. energy: 6.328 local terms energy: -141.545083 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -654.652621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.652621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.092023 (E_RNA) where: Base-Base interactions energy: -445.384 where: short stacking energy: -177.147 Base-Backbone interact. energy: -0.777 local terms energy: -208.931322 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -632.008485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.008485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.024052 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.308 local terms energy: -208.114539 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -577.098499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409449 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.310 local terms energy: -199.758861 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -528.823218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.823218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.880003 (E_RNA) where: Base-Base interactions energy: -355.821 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.354 local terms energy: -173.705158 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -536.586487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.586487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747511 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -143.684 Base-Backbone interact. energy: 0.045 local terms energy: -166.621951 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -474.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.546400 (E_RNA) where: Base-Base interactions energy: -300.070 where: short stacking energy: -123.622 Base-Backbone interact. energy: -1.078 local terms energy: -174.397874 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -447.114541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.114541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.805600 (E_RNA) where: Base-Base interactions energy: -276.123 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.122 local terms energy: -171.561419 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -398.931682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.931682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.783223 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -99.223 Base-Backbone interact. energy: -0.810 local terms energy: -146.863247 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -423.192253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.192253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.594328 (E_RNA) where: Base-Base interactions energy: -289.446 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.455 local terms energy: -133.692997 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -355.530523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.530523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.600861 (E_RNA) where: Base-Base interactions energy: -232.980 where: short stacking energy: -96.489 Base-Backbone interact. energy: -0.955 local terms energy: -122.665858 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -664.310874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.310874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.123786 (E_RNA) where: Base-Base interactions energy: -456.592 where: short stacking energy: -185.173 Base-Backbone interact. energy: -0.711 local terms energy: -207.821096 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -620.549688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.549688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.248906 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -159.826 Base-Backbone interact. energy: 0.384 local terms energy: -196.063909 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -570.352377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736826 (E_RNA) where: Base-Base interactions energy: -373.146 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.193 local terms energy: -197.397739 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -551.133311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.133311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230377 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.194 local terms energy: -186.941439 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -538.681705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.681705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.200560 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.924 local terms energy: -168.587481 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -516.996084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.996084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.809944 (E_RNA) where: Base-Base interactions energy: -358.644 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.168 local terms energy: -158.997977 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -461.081945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.081945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.750810 (E_RNA) where: Base-Base interactions energy: -312.000 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.956 local terms energy: -148.794660 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -438.259532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.259532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.389401 (E_RNA) where: Base-Base interactions energy: -274.480 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.338 local terms energy: -164.571257 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -397.440777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.440777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.841277 (E_RNA) where: Base-Base interactions energy: -254.699 where: short stacking energy: -102.125 Base-Backbone interact. energy: -0.137 local terms energy: -144.005492 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -387.499660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.499660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.463137 (E_RNA) where: Base-Base interactions energy: -263.950 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.508 local terms energy: -124.005336 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -661.058625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.058625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.751199 (E_RNA) where: Base-Base interactions energy: -462.176 where: short stacking energy: -189.713 Base-Backbone interact. energy: -0.010 local terms energy: -199.565192 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -620.679776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.679776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.735248 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -169.321 Base-Backbone interact. energy: -1.338 local terms energy: -191.052400 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -547.441007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.441007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.332758 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -165.723 Base-Backbone interact. energy: -1.471 local terms energy: -181.989026 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -533.018831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.018831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806243 (E_RNA) where: Base-Base interactions energy: -350.093 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.036 local terms energy: -183.677407 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -496.044112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.044112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469476 (E_RNA) where: Base-Base interactions energy: -329.725 where: short stacking energy: -118.081 Base-Backbone interact. energy: -1.162 local terms energy: -165.582513 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -516.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.894369 (E_RNA) where: Base-Base interactions energy: -351.261 where: short stacking energy: -144.891 Base-Backbone interact. energy: 0.770 local terms energy: -166.403459 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -439.599220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.599220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.606894 (E_RNA) where: Base-Base interactions energy: -287.623 where: short stacking energy: -126.672 Base-Backbone interact. energy: -1.296 local terms energy: -157.688062 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -429.273091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.273091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.550208 (E_RNA) where: Base-Base interactions energy: -276.639 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.252 local terms energy: -152.658879 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -391.596590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.596590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.217068 (E_RNA) where: Base-Base interactions energy: -255.934 where: short stacking energy: -112.612 Base-Backbone interact. energy: 3.533 local terms energy: -139.815747 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -413.777018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.777018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.374835 (E_RNA) where: Base-Base interactions energy: -281.193 where: short stacking energy: -112.586 Base-Backbone interact. energy: -1.512 local terms energy: -131.670255 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -653.324119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.324119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.050622 (E_RNA) where: Base-Base interactions energy: -465.724 where: short stacking energy: -185.197 Base-Backbone interact. energy: -0.474 local terms energy: -187.853064 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -616.320507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.320507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.370102 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -171.047 Base-Backbone interact. energy: 0.436 local terms energy: -186.536225 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -550.595153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836954 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -150.430 Base-Backbone interact. energy: -1.216 local terms energy: -185.093500 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -548.741471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.741471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.238941 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.688 local terms energy: -181.173944 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -507.132384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.132384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.489139 (E_RNA) where: Base-Base interactions energy: -336.607 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.191 local terms energy: -170.691148 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -460.007944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.007944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.170662 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -124.184 Base-Backbone interact. energy: -0.922 local terms energy: -158.275045 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -414.930598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.930598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.382419 (E_RNA) where: Base-Base interactions energy: -274.820 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.822 local terms energy: -139.740094 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -435.403174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.403174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.045569 (E_RNA) where: Base-Base interactions energy: -286.024 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.980 local terms energy: -149.041622 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -422.592371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.592371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.766364 (E_RNA) where: Base-Base interactions energy: -264.638 where: short stacking energy: -115.580 Base-Backbone interact. energy: 0.583 local terms energy: -159.710914 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -384.461715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.461715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.127275 (E_RNA) where: Base-Base interactions energy: -245.991 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.441 local terms energy: -138.695974 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -662.490841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.490841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.182612 (E_RNA) where: Base-Base interactions energy: -450.703 where: short stacking energy: -183.873 Base-Backbone interact. energy: -0.469 local terms energy: -212.010518 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -614.512698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.512698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.198567 (E_RNA) where: Base-Base interactions energy: -413.602 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.276 local terms energy: -201.319826 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -563.900801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186990 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -151.708 Base-Backbone interact. energy: 1.172 local terms energy: -187.755123 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -530.536180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.536180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.816539 (E_RNA) where: Base-Base interactions energy: -347.855 where: short stacking energy: -145.920 Base-Backbone interact. energy: -1.363 local terms energy: -181.598041 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -531.513219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.513219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733832 (E_RNA) where: Base-Base interactions energy: -357.580 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.533 local terms energy: -173.620952 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -476.290744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.290744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.427185 (E_RNA) where: Base-Base interactions energy: -309.126 where: short stacking energy: -130.193 Base-Backbone interact. energy: 2.053 local terms energy: -169.354905 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -442.452377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.452377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.067874 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.272 local terms energy: -170.681673 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -433.652300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.652300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.572893 (E_RNA) where: Base-Base interactions energy: -276.947 where: short stacking energy: -111.040 Base-Backbone interact. energy: 0.196 local terms energy: -157.821868 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -408.930936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.930936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.354132 (E_RNA) where: Base-Base interactions energy: -258.993 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.529 local terms energy: -149.832567 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -395.489202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.489202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.403486 (E_RNA) where: Base-Base interactions energy: -260.548 where: short stacking energy: -101.981 Base-Backbone interact. energy: -0.778 local terms energy: -135.077565 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -656.524641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.524641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.047540 (E_RNA) where: Base-Base interactions energy: -452.547 where: short stacking energy: -188.568 Base-Backbone interact. energy: -0.936 local terms energy: -203.564625 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -626.943615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.943615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.023458 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.425 local terms energy: -197.531643 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -543.309533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.309533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.668679 (E_RNA) where: Base-Base interactions energy: -353.709 where: short stacking energy: -132.650 Base-Backbone interact. energy: -1.713 local terms energy: -188.246447 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -534.843493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.417096 (E_RNA) where: Base-Base interactions energy: -351.995 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.160 local terms energy: -183.262601 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -479.703424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890081 (E_RNA) where: Base-Base interactions energy: -302.967 where: short stacking energy: -115.175 Base-Backbone interact. energy: -0.046 local terms energy: -176.877400 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -512.196396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.196396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357665 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.742 local terms energy: -165.320506 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -444.065853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.065853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.490550 (E_RNA) where: Base-Base interactions energy: -287.921 where: short stacking energy: -129.541 Base-Backbone interact. energy: 0.170 local terms energy: -157.739628 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -421.281436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.281436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.522290 (E_RNA) where: Base-Base interactions energy: -262.868 where: short stacking energy: -123.863 Base-Backbone interact. energy: 0.044 local terms energy: -158.698750 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -411.125767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.125767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.280198 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.839 local terms energy: -145.496212 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -380.958539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.958539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.597628 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.246 local terms energy: -135.866889 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -633.696633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.696633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.737686 (E_RNA) where: Base-Base interactions energy: -444.609 where: short stacking energy: -178.965 Base-Backbone interact. energy: -1.028 local terms energy: -189.100339 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -618.270552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.270552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.310474 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -176.378 Base-Backbone interact. energy: -0.084 local terms energy: -182.881596 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -540.179196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.179196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458511 (E_RNA) where: Base-Base interactions energy: -369.373 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.204 local terms energy: -170.880822 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -549.407835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.407835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625156 (E_RNA) where: Base-Base interactions energy: -376.647 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.796 local terms energy: -172.183100 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -489.411683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.411683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.757673 (E_RNA) where: Base-Base interactions energy: -321.643 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.327 local terms energy: -167.788475 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -513.907196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.907196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285817 (E_RNA) where: Base-Base interactions energy: -331.345 where: short stacking energy: -142.167 Base-Backbone interact. energy: -1.332 local terms energy: -181.608228 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -439.871294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.871294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.079305 (E_RNA) where: Base-Base interactions energy: -280.322 where: short stacking energy: -131.293 Base-Backbone interact. energy: -1.677 local terms energy: -159.081011 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -419.905456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.905456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.918674 (E_RNA) where: Base-Base interactions energy: -279.628 where: short stacking energy: -108.827 Base-Backbone interact. energy: -0.434 local terms energy: -140.856008 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -399.138709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.138709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.357704 (E_RNA) where: Base-Base interactions energy: -245.323 where: short stacking energy: -105.848 Base-Backbone interact. energy: 0.061 local terms energy: -155.095273 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -390.546019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.087884 (E_RNA) where: Base-Base interactions energy: -243.548 where: short stacking energy: -96.684 Base-Backbone interact. energy: -0.579 local terms energy: -146.961452 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -633.065510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.065510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.449930 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -175.069 Base-Backbone interact. energy: 2.017 local terms energy: -204.112178 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -635.499514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.499514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.896635 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -173.618 Base-Backbone interact. energy: -1.247 local terms energy: -197.929881 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -549.168319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806408 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.617 local terms energy: -177.185722 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -548.774812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.774812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.245858 (E_RNA) where: Base-Base interactions energy: -361.735 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.575 local terms energy: -186.935954 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -510.494140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.494140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.136290 (E_RNA) where: Base-Base interactions energy: -347.493 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.869 local terms energy: -162.774298 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -508.528420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.500084 (E_RNA) where: Base-Base interactions energy: -330.754 where: short stacking energy: -132.857 Base-Backbone interact. energy: -1.048 local terms energy: -177.698086 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -455.141075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.141075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516920 (E_RNA) where: Base-Base interactions energy: -292.866 where: short stacking energy: -123.624 Base-Backbone interact. energy: 1.247 local terms energy: -163.897746 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -434.325010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.325010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.889284 (E_RNA) where: Base-Base interactions energy: -308.138 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.202 local terms energy: -126.549660 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -457.742188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.742188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.120371 (E_RNA) where: Base-Base interactions energy: -299.206 where: short stacking energy: -122.462 Base-Backbone interact. energy: 0.817 local terms energy: -159.731589 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -377.606764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.606764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.294942 (E_RNA) where: Base-Base interactions energy: -243.231 where: short stacking energy: -106.468 Base-Backbone interact. energy: -0.276 local terms energy: -134.787198 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -654.726743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.726743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.449773 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.253 local terms energy: -213.341353 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -58.697 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -644.519811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.519811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.611484 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -175.608 Base-Backbone interact. energy: -0.574 local terms energy: -207.722039 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -558.121981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.566186 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -150.440 Base-Backbone interact. energy: 0.970 local terms energy: -196.654891 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -539.625330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.625330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.205086 (E_RNA) where: Base-Base interactions energy: -356.489 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.010 local terms energy: -183.706250 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -522.305647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.305647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.469902 (E_RNA) where: Base-Base interactions energy: -358.041 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.723 local terms energy: -163.706553 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -499.734417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.734417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899822 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -145.706 Base-Backbone interact. energy: -1.128 local terms energy: -174.474714 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -465.670659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.670659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.088016 (E_RNA) where: Base-Base interactions energy: -293.454 where: short stacking energy: -128.742 Base-Backbone interact. energy: 0.721 local terms energy: -173.354371 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -433.398318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.398318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.488792 (E_RNA) where: Base-Base interactions energy: -289.801 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.238 local terms energy: -143.449694 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -413.082733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.082733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.319736 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.478 local terms energy: -149.453253 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -396.050162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.050162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.964753 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -98.902 Base-Backbone interact. energy: -0.203 local terms energy: -147.705419 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -648.462505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.462505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.278496 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -184.405 Base-Backbone interact. energy: -1.123 local terms energy: -205.195553 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -627.670159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.670159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.808937 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.605 local terms energy: -210.603340 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -557.340173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612197 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.999 local terms energy: -185.075363 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -515.584565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.584565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.614716 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.231 local terms energy: -176.644947 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -522.066384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.635379 (E_RNA) where: Base-Base interactions energy: -345.126 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.096 local terms energy: -177.413292 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -493.420232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.420232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.564650 (E_RNA) where: Base-Base interactions energy: -315.325 where: short stacking energy: -136.223 Base-Backbone interact. energy: -0.705 local terms energy: -177.534309 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -451.406916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.406916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.546698 (E_RNA) where: Base-Base interactions energy: -296.050 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.700 local terms energy: -154.797048 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -399.728330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.728330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.073108 (E_RNA) where: Base-Base interactions energy: -268.517 where: short stacking energy: -112.255 Base-Backbone interact. energy: 2.544 local terms energy: -134.100894 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -407.092453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.092453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.601792 (E_RNA) where: Base-Base interactions energy: -267.935 where: short stacking energy: -117.968 Base-Backbone interact. energy: 0.598 local terms energy: -140.265078 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -405.995931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.995931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.838162 (E_RNA) where: Base-Base interactions energy: -256.175 where: short stacking energy: -101.784 Base-Backbone interact. energy: -0.390 local terms energy: -150.273266 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -654.491808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.491808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.969369 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -183.724 Base-Backbone interact. energy: -0.638 local terms energy: -213.652022 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -599.579010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205048 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.426 local terms energy: -191.768161 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -576.348823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265126 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.563 local terms energy: -194.896136 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -540.870349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622735 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.584 local terms energy: -175.416604 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -537.704459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.704459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.026727 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.235 local terms energy: -171.150992 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -468.243048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.243048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.829817 (E_RNA) where: Base-Base interactions energy: -318.608 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.350 local terms energy: -149.871413 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -449.901173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.901173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.806345 (E_RNA) where: Base-Base interactions energy: -300.030 where: short stacking energy: -119.595 Base-Backbone interact. energy: 0.182 local terms energy: -150.957904 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -425.405113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.405113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.542388 (E_RNA) where: Base-Base interactions energy: -272.292 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.709 local terms energy: -152.541424 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -399.741404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.741404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.620664 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -105.739 Base-Backbone interact. energy: -1.047 local terms energy: -131.637213 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -398.408779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.408779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.884835 (E_RNA) where: Base-Base interactions energy: -270.682 where: short stacking energy: -108.045 Base-Backbone interact. energy: 9.875 local terms energy: -138.078078 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -651.155409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.155409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.523727 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -189.554 Base-Backbone interact. energy: -0.621 local terms energy: -210.883405 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -630.993143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.993143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.553715 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.766 local terms energy: -202.538910 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -563.867946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836058 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.166 local terms energy: -179.785200 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -548.961196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.654470 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.386 local terms energy: -183.675022 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -550.818038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167621 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -151.383 Base-Backbone interact. energy: 1.954 local terms energy: -180.942805 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -448.157982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.157982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.991312 (E_RNA) where: Base-Base interactions energy: -289.212 where: short stacking energy: -125.377 Base-Backbone interact. energy: 0.096 local terms energy: -159.875118 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -444.455502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.857947 (E_RNA) where: Base-Base interactions energy: -274.941 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.551 local terms energy: -169.366779 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -428.224466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.224466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.690461 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -107.129 Base-Backbone interact. energy: -0.408 local terms energy: -166.094836 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -417.164336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.164336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.936181 (E_RNA) where: Base-Base interactions energy: -261.106 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.518 local terms energy: -156.312734 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -403.023431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.023431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.370208 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -103.561 Base-Backbone interact. energy: -1.635 local terms energy: -138.249337 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -658.849680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.849680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.301648 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -185.043 Base-Backbone interact. energy: 1.413 local terms energy: -212.872093 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -639.117144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.117144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.465742 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -175.470 Base-Backbone interact. energy: 1.382 local terms energy: -215.272267 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -560.722104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.722104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330227 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.255 local terms energy: -183.898114 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -552.517179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.517179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.680208 (E_RNA) where: Base-Base interactions energy: -365.605 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.822 local terms energy: -186.252559 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -525.583784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.583784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.043997 (E_RNA) where: Base-Base interactions energy: -348.510 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.141 local terms energy: -177.393175 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -440.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.901739 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -115.524 Base-Backbone interact. energy: -1.219 local terms energy: -170.062467 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -453.121564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.121564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.476218 (E_RNA) where: Base-Base interactions energy: -282.652 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.264 local terms energy: -170.560549 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -416.304332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.304332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.597193 (E_RNA) where: Base-Base interactions energy: -271.384 where: short stacking energy: -116.265 Base-Backbone interact. energy: 1.741 local terms energy: -146.954824 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -429.089177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.089177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.458415 (E_RNA) where: Base-Base interactions energy: -272.405 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.468 local terms energy: -156.584981 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -405.418860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.418860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.569986 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -101.387 Base-Backbone interact. energy: -2.129 local terms energy: -145.021232 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -653.284394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.284394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.448988 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -178.196 Base-Backbone interact. energy: -1.422 local terms energy: -216.782115 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -627.729236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.729236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.067458 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -180.768 Base-Backbone interact. energy: 0.866 local terms energy: -198.875321 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -547.187363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270553 (E_RNA) where: Base-Base interactions energy: -371.822 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.337 local terms energy: -175.111778 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -535.687096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.238327 (E_RNA) where: Base-Base interactions energy: -357.415 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.727 local terms energy: -178.095467 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -517.090724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517257 (E_RNA) where: Base-Base interactions energy: -354.283 where: short stacking energy: -144.921 Base-Backbone interact. energy: -1.595 local terms energy: -161.639410 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -443.992522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.992522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.796166 (E_RNA) where: Base-Base interactions energy: -269.018 where: short stacking energy: -129.996 Base-Backbone interact. energy: -0.194 local terms energy: -177.584430 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -438.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.824900 (E_RNA) where: Base-Base interactions energy: -289.730 where: short stacking energy: -112.519 Base-Backbone interact. energy: -0.807 local terms energy: -148.287789 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -427.783075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.783075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.427062 (E_RNA) where: Base-Base interactions energy: -278.733 where: short stacking energy: -125.502 Base-Backbone interact. energy: 0.132 local terms energy: -149.826414 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -457.097751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.097751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.477123 (E_RNA) where: Base-Base interactions energy: -296.496 where: short stacking energy: -128.470 Base-Backbone interact. energy: -1.007 local terms energy: -159.973581 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -395.105889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.105889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.605165 (E_RNA) where: Base-Base interactions energy: -243.286 where: short stacking energy: -112.399 Base-Backbone interact. energy: 1.711 local terms energy: -155.029985 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -652.730603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.730603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.165108 (E_RNA) where: Base-Base interactions energy: -448.416 where: short stacking energy: -182.086 Base-Backbone interact. energy: 0.814 local terms energy: -205.563271 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -647.467548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.467548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.247434 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -187.408 Base-Backbone interact. energy: 0.494 local terms energy: -210.624711 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -554.744565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.744565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528878 (E_RNA) where: Base-Base interactions energy: -360.653 where: short stacking energy: -141.784 Base-Backbone interact. energy: -1.178 local terms energy: -193.697618 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -545.893900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.893900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846174 (E_RNA) where: Base-Base interactions energy: -353.147 where: short stacking energy: -147.148 Base-Backbone interact. energy: 0.157 local terms energy: -193.856517 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -528.867179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.867179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.555550 (E_RNA) where: Base-Base interactions energy: -350.125 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.440 local terms energy: -178.990683 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -452.936722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.705073 (E_RNA) where: Base-Base interactions energy: -288.610 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.396 local terms energy: -164.699952 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -439.567364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.567364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.002297 (E_RNA) where: Base-Base interactions energy: -287.181 where: short stacking energy: -119.055 Base-Backbone interact. energy: -0.519 local terms energy: -152.301953 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -422.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.763792 (E_RNA) where: Base-Base interactions energy: -264.768 where: short stacking energy: -110.923 Base-Backbone interact. energy: 2.216 local terms energy: -160.211522 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -418.089264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.089264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.494227 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.633 local terms energy: -149.313414 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -402.571343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.571343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.241884 (E_RNA) where: Base-Base interactions energy: -247.033 where: short stacking energy: -103.298 Base-Backbone interact. energy: -0.579 local terms energy: -155.629630 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -641.403993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.403993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.974964 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -186.259 Base-Backbone interact. energy: -0.606 local terms energy: -206.529663 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -633.719769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.719769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.123246 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -177.401 Base-Backbone interact. energy: 3.272 local terms energy: -202.100393 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -540.234412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.234412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.777484 (E_RNA) where: Base-Base interactions energy: -367.238 where: short stacking energy: -150.386 Base-Backbone interact. energy: -1.924 local terms energy: -171.614585 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -540.709748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.709748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.943198 (E_RNA) where: Base-Base interactions energy: -351.646 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.166 local terms energy: -189.131134 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -479.498543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.498543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.552406 (E_RNA) where: Base-Base interactions energy: -315.415 where: short stacking energy: -131.892 Base-Backbone interact. energy: -1.601 local terms energy: -163.535822 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -519.085871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.085871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.773546 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.343 local terms energy: -165.425141 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -465.905414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.905414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.321192 (E_RNA) where: Base-Base interactions energy: -300.962 where: short stacking energy: -128.986 Base-Backbone interact. energy: -0.611 local terms energy: -164.747684 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -398.885227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.885227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.221648 (E_RNA) where: Base-Base interactions energy: -261.256 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.529 local terms energy: -141.436932 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -400.622226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.622226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.119558 (E_RNA) where: Base-Base interactions energy: -262.011 where: short stacking energy: -100.043 Base-Backbone interact. energy: 0.179 local terms energy: -139.287628 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -433.530972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.530972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.219023 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -103.763 Base-Backbone interact. energy: 0.981 local terms energy: -172.571724 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -647.983954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.983954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.049708 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.846 local terms energy: -211.685008 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -642.620145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.620145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.309836 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -185.807 Base-Backbone interact. energy: -0.118 local terms energy: -200.323538 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -555.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953179 (E_RNA) where: Base-Base interactions energy: -368.175 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.265 local terms energy: -187.513366 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -511.368336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.368336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.054557 (E_RNA) where: Base-Base interactions energy: -338.530 where: short stacking energy: -138.177 Base-Backbone interact. energy: 0.609 local terms energy: -174.133682 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -509.864938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.864938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.676670 (E_RNA) where: Base-Base interactions energy: -341.960 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.220 local terms energy: -168.495940 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -510.607155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.607155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.064072 (E_RNA) where: Base-Base interactions energy: -343.346 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.849 local terms energy: -166.869160 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -433.787842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.787842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.096120 (E_RNA) where: Base-Base interactions energy: -277.954 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.489 local terms energy: -155.652944 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -434.459118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.459118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.597844 (E_RNA) where: Base-Base interactions energy: -276.480 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.508 local terms energy: -157.610316 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -411.834180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.834180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.258110 (E_RNA) where: Base-Base interactions energy: -267.984 where: short stacking energy: -98.988 Base-Backbone interact. energy: 0.568 local terms energy: -145.842513 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -405.165428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.165428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.247232 (E_RNA) where: Base-Base interactions energy: -265.648 where: short stacking energy: -109.744 Base-Backbone interact. energy: -0.839 local terms energy: -139.759822 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -659.171297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.171297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.794020 (E_RNA) where: Base-Base interactions energy: -445.193 where: short stacking energy: -185.027 Base-Backbone interact. energy: -0.459 local terms energy: -214.142076 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -634.565472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.565472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.155582 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -177.581 Base-Backbone interact. energy: 1.342 local terms energy: -196.743766 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -552.380120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.761751 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.482 local terms energy: -189.051438 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -512.927617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.927617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487113 (E_RNA) where: Base-Base interactions energy: -328.048 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.651 local terms energy: -184.788104 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -535.412058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915937 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -144.260 Base-Backbone interact. energy: 0.339 local terms energy: -180.251535 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -498.764568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.830509 (E_RNA) where: Base-Base interactions energy: -328.317 where: short stacking energy: -130.204 Base-Backbone interact. energy: 0.180 local terms energy: -170.693781 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -436.027219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.027219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.924554 (E_RNA) where: Base-Base interactions energy: -277.174 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.059 local terms energy: -159.692075 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -434.967761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.967761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.422716 (E_RNA) where: Base-Base interactions energy: -285.271 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.445 local terms energy: -149.706410 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -406.879145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.879145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.584060 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -113.531 Base-Backbone interact. energy: -0.819 local terms energy: -143.163806 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -403.602169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.602169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.810713 (E_RNA) where: Base-Base interactions energy: -257.434 where: short stacking energy: -100.368 Base-Backbone interact. energy: -1.089 local terms energy: -145.287796 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -651.694203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.694203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.911706 (E_RNA) where: Base-Base interactions energy: -434.825 where: short stacking energy: -181.406 Base-Backbone interact. energy: -0.047 local terms energy: -217.039784 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -632.151697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.151697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.805540 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -185.385 Base-Backbone interact. energy: -0.792 local terms energy: -211.889231 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -552.577129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793650 (E_RNA) where: Base-Base interactions energy: -356.568 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.678 local terms energy: -195.547440 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -526.500578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.500578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.123204 (E_RNA) where: Base-Base interactions energy: -345.160 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.183 local terms energy: -181.780087 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -481.023601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.023601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.378447 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.458 local terms energy: -167.600088 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -526.448481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.448481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.594720 (E_RNA) where: Base-Base interactions energy: -352.848 where: short stacking energy: -154.371 Base-Backbone interact. energy: 5.609 local terms energy: -179.356152 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -429.691057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.691057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.690774 (E_RNA) where: Base-Base interactions energy: -284.064 where: short stacking energy: -119.047 Base-Backbone interact. energy: 0.647 local terms energy: -147.273782 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -432.257730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.257730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.653138 (E_RNA) where: Base-Base interactions energy: -288.990 where: short stacking energy: -117.622 Base-Backbone interact. energy: 0.636 local terms energy: -144.299117 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -428.045037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.045037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.955436 (E_RNA) where: Base-Base interactions energy: -270.337 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.543 local terms energy: -159.074577 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -414.428533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.428533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.971044 (E_RNA) where: Base-Base interactions energy: -267.864 where: short stacking energy: -116.505 Base-Backbone interact. energy: 1.161 local terms energy: -148.267870 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -651.285622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.285622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.541020 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -177.403 Base-Backbone interact. energy: 0.647 local terms energy: -210.357822 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -58.990 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -645.998202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.998202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.164358 (E_RNA) where: Base-Base interactions energy: -437.172 where: short stacking energy: -184.172 Base-Backbone interact. energy: -1.253 local terms energy: -208.739240 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -540.796837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962746 (E_RNA) where: Base-Base interactions energy: -348.859 where: short stacking energy: -155.452 Base-Backbone interact. energy: 0.590 local terms energy: -192.693362 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -534.771261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.352900 (E_RNA) where: Base-Base interactions energy: -352.315 where: short stacking energy: -154.016 Base-Backbone interact. energy: 0.743 local terms energy: -183.780245 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -521.398576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.398576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.484759 (E_RNA) where: Base-Base interactions energy: -345.510 where: short stacking energy: -138.898 Base-Backbone interact. energy: -2.029 local terms energy: -173.946150 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -450.438212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.438212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.598792 (E_RNA) where: Base-Base interactions energy: -280.911 where: short stacking energy: -124.568 Base-Backbone interact. energy: -1.174 local terms energy: -168.514643 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -451.499804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.499804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.339499 (E_RNA) where: Base-Base interactions energy: -280.138 where: short stacking energy: -131.353 Base-Backbone interact. energy: -0.097 local terms energy: -172.104603 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -418.085031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.085031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.542592 (E_RNA) where: Base-Base interactions energy: -289.120 where: short stacking energy: -121.554 Base-Backbone interact. energy: -1.080 local terms energy: -128.342728 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -416.010555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.010555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.455856 (E_RNA) where: Base-Base interactions energy: -263.817 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.666 local terms energy: -151.973029 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -388.548828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.548828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.507770 (E_RNA) where: Base-Base interactions energy: -241.393 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.061 local terms energy: -148.053502 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -637.105945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.105945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.871785 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.667 local terms energy: -210.127950 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -616.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.576182 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -168.542 Base-Backbone interact. energy: -1.453 local terms energy: -193.267355 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -564.296876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.296876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.532620 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -161.764 Base-Backbone interact. energy: 1.315 local terms energy: -190.406696 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -529.858604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.858604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.402990 (E_RNA) where: Base-Base interactions energy: -355.349 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.992 local terms energy: -174.061543 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -545.425430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.157897 (E_RNA) where: Base-Base interactions energy: -361.808 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.556 local terms energy: -183.794168 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -445.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.095122 (E_RNA) where: Base-Base interactions energy: -289.121 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.763 local terms energy: -156.210468 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -454.619304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.619304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.469698 (E_RNA) where: Base-Base interactions energy: -302.991 where: short stacking energy: -126.801 Base-Backbone interact. energy: -0.719 local terms energy: -152.759164 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -417.399440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.399440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.512368 (E_RNA) where: Base-Base interactions energy: -258.884 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.299 local terms energy: -158.330255 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -401.399023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.399023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.900634 (E_RNA) where: Base-Base interactions energy: -264.037 where: short stacking energy: -111.529 Base-Backbone interact. energy: -1.138 local terms energy: -136.724864 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -364.242520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.242520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.911837 (E_RNA) where: Base-Base interactions energy: -229.253 where: short stacking energy: -86.730 Base-Backbone interact. energy: 5.587 local terms energy: -149.246394 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -652.931054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.931054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.292027 (E_RNA) where: Base-Base interactions energy: -448.212 where: short stacking energy: -185.437 Base-Backbone interact. energy: 0.104 local terms energy: -205.183321 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -635.545783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.545783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.821734 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.406 local terms energy: -208.323151 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -589.018518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349563 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.450 local terms energy: -200.699397 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -550.335672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.012641 (E_RNA) where: Base-Base interactions energy: -372.815 where: short stacking energy: -156.774 Base-Backbone interact. energy: 1.436 local terms energy: -179.634187 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -517.981463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.981463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.155571 (E_RNA) where: Base-Base interactions energy: -340.883 where: short stacking energy: -131.965 Base-Backbone interact. energy: -0.727 local terms energy: -176.545916 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -462.567461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.567461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.707035 (E_RNA) where: Base-Base interactions energy: -303.355 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.047 local terms energy: -159.305565 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -453.889305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.889305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.138927 (E_RNA) where: Base-Base interactions energy: -299.076 where: short stacking energy: -133.646 Base-Backbone interact. energy: 0.124 local terms energy: -155.187112 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -422.354832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.354832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.013673 (E_RNA) where: Base-Base interactions energy: -267.757 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.501 local terms energy: -154.754968 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -400.910009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.910009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.607629 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.800 local terms energy: -140.249930 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -415.035039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.035039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.705133 (E_RNA) where: Base-Base interactions energy: -271.860 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.653 local terms energy: -143.192696 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -641.559770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.559770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.921588 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -187.305 Base-Backbone interact. energy: -1.007 local terms energy: -203.867458 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -573.008476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.008476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018815 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -164.810 Base-Backbone interact. energy: -1.452 local terms energy: -190.373629 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -613.244136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.244136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.066901 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.506 local terms energy: -185.068971 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -542.268986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.268986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.963665 (E_RNA) where: Base-Base interactions energy: -361.020 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.228 local terms energy: -181.715586 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -512.034804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508148 (E_RNA) where: Base-Base interactions energy: -331.760 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.361 local terms energy: -180.387401 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -468.752418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.158197 (E_RNA) where: Base-Base interactions energy: -302.448 where: short stacking energy: -135.872 Base-Backbone interact. energy: 0.588 local terms energy: -167.298161 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -432.531656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.531656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.644609 (E_RNA) where: Base-Base interactions energy: -278.353 where: short stacking energy: -129.457 Base-Backbone interact. energy: -0.406 local terms energy: -154.884945 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -416.271192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.271192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.830692 (E_RNA) where: Base-Base interactions energy: -270.447 where: short stacking energy: -100.402 Base-Backbone interact. energy: -0.630 local terms energy: -145.753710 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -407.365636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.365636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.756194 (E_RNA) where: Base-Base interactions energy: -262.382 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.214 local terms energy: -145.160131 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -399.070092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.070092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.854552 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.596 local terms energy: -138.267107 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -646.532654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.532654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.275231 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.375 local terms energy: -222.823046 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -583.541088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024931 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -157.543 Base-Backbone interact. energy: -1.074 local terms energy: -203.019290 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -628.646595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.646595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.114951 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -179.864 Base-Backbone interact. energy: -0.552 local terms energy: -192.839597 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -539.160208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.160208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.533645 (E_RNA) where: Base-Base interactions energy: -362.007 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.309 local terms energy: -177.217932 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -511.644208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.255030 (E_RNA) where: Base-Base interactions energy: -348.875 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.476 local terms energy: -162.903998 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -475.554274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.554274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.871808 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.210 local terms energy: -164.377695 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -427.200725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.200725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.424333 (E_RNA) where: Base-Base interactions energy: -286.754 where: short stacking energy: -109.628 Base-Backbone interact. energy: 5.503 local terms energy: -146.173929 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -416.183446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.183446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.994068 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.255 local terms energy: -154.903942 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -408.153997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.153997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.542383 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -100.870 Base-Backbone interact. energy: 0.888 local terms energy: -139.850288 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -407.964314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.964314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.694700 (E_RNA) where: Base-Base interactions energy: -274.060 where: short stacking energy: -115.371 Base-Backbone interact. energy: 0.326 local terms energy: -134.960766 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -630.983130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.983130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.947310 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -184.047 Base-Backbone interact. energy: -1.244 local terms energy: -202.138240 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -616.757289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.757289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.053370 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -174.959 Base-Backbone interact. energy: 1.014 local terms energy: -189.778288 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -588.591157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005697 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.886 local terms energy: -211.788929 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -549.424702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.424702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099678 (E_RNA) where: Base-Base interactions energy: -365.997 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.579 local terms energy: -183.523013 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -551.084150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.084150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.209219 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.673 local terms energy: -179.818843 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -438.441089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.441089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.404959 (E_RNA) where: Base-Base interactions energy: -276.291 where: short stacking energy: -110.738 Base-Backbone interact. energy: -1.125 local terms energy: -161.988611 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -461.317335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.317335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.284582 (E_RNA) where: Base-Base interactions energy: -288.368 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.418 local terms energy: -173.499279 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -446.563855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.563855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.835256 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -124.800 Base-Backbone interact. energy: -0.552 local terms energy: -149.913886 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -420.236576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.236576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.384600 (E_RNA) where: Base-Base interactions energy: -274.486 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.654 local terms energy: -145.244216 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -384.555742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.555742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.643293 (E_RNA) where: Base-Base interactions energy: -254.282 where: short stacking energy: -98.261 Base-Backbone interact. energy: 0.256 local terms energy: -131.616796 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -649.604079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.604079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.861158 (E_RNA) where: Base-Base interactions energy: -447.536 where: short stacking energy: -177.266 Base-Backbone interact. energy: 0.569 local terms energy: -202.894179 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -636.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.217724 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -177.722 Base-Backbone interact. energy: 1.837 local terms energy: -209.147401 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -578.467949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198661 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -168.589 Base-Backbone interact. energy: -1.608 local terms energy: -178.538182 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -532.668100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.668100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.362832 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.377 local terms energy: -183.706564 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -533.389556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.389556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.819353 (E_RNA) where: Base-Base interactions energy: -348.576 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.378 local terms energy: -184.865378 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -425.711702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.711702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.565274 (E_RNA) where: Base-Base interactions energy: -268.828 where: short stacking energy: -102.921 Base-Backbone interact. energy: -0.476 local terms energy: -157.260836 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -432.011574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.011574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.602851 (E_RNA) where: Base-Base interactions energy: -284.563 where: short stacking energy: -121.044 Base-Backbone interact. energy: 1.873 local terms energy: -149.913174 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -424.863291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.863291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.275157 (E_RNA) where: Base-Base interactions energy: -285.185 where: short stacking energy: -115.827 Base-Backbone interact. energy: -0.361 local terms energy: -139.728795 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -362.329937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.329937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.410769 (E_RNA) where: Base-Base interactions energy: -213.856 where: short stacking energy: -105.955 Base-Backbone interact. energy: 0.176 local terms energy: -154.730112 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -369.809617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.809617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.565872 (E_RNA) where: Base-Base interactions energy: -235.847 where: short stacking energy: -93.418 Base-Backbone interact. energy: 1.632 local terms energy: -137.350737 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -659.424445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.424445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.733456 (E_RNA) where: Base-Base interactions energy: -452.988 where: short stacking energy: -179.576 Base-Backbone interact. energy: -0.599 local terms energy: -206.146745 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -626.794825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.794825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.831219 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -171.806 Base-Backbone interact. energy: 0.041 local terms energy: -198.855009 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -578.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130148 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -164.360 Base-Backbone interact. energy: -1.035 local terms energy: -180.413850 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -543.769176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.769176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.815768 (E_RNA) where: Base-Base interactions energy: -355.088 where: short stacking energy: -151.613 Base-Backbone interact. energy: -2.263 local terms energy: -187.464097 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -536.864433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396932 (E_RNA) where: Base-Base interactions energy: -363.794 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.767 local terms energy: -172.835481 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -464.053318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.739750 (E_RNA) where: Base-Base interactions energy: -294.391 where: short stacking energy: -124.538 Base-Backbone interact. energy: 0.009 local terms energy: -170.357398 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -434.524257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.524257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926645 (E_RNA) where: Base-Base interactions energy: -279.800 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.262 local terms energy: -155.864570 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -421.381798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.381798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.386587 (E_RNA) where: Base-Base interactions energy: -276.407 where: short stacking energy: -110.637 Base-Backbone interact. energy: 2.903 local terms energy: -148.882523 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -360.659239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.397535 (E_RNA) where: Base-Base interactions energy: -221.884 where: short stacking energy: -101.161 Base-Backbone interact. energy: -2.058 local terms energy: -143.455821 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -361.853989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.853989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.863607 (E_RNA) where: Base-Base interactions energy: -233.851 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.951 local terms energy: -133.061757 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -647.893975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.893975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.117498 (E_RNA) where: Base-Base interactions energy: -451.925 where: short stacking energy: -184.839 Base-Backbone interact. energy: -0.714 local terms energy: -195.478773 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -642.980274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.980274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.623133 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.486 local terms energy: -209.965953 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -578.546051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.546051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240338 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -165.469 Base-Backbone interact. energy: 0.253 local terms energy: -208.003545 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -541.733525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.733525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.193401 (E_RNA) where: Base-Base interactions energy: -366.505 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.857 local terms energy: -174.832013 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -519.321865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.321865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.962647 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.459 local terms energy: -155.193345 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -464.726075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.726075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.969211 (E_RNA) where: Base-Base interactions energy: -299.236 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.505 local terms energy: -165.228970 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -461.968917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.968917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.775241 (E_RNA) where: Base-Base interactions energy: -290.240 where: short stacking energy: -130.059 Base-Backbone interact. energy: 0.017 local terms energy: -172.552167 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -411.961596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.961596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.095440 (E_RNA) where: Base-Base interactions energy: -270.037 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.496 local terms energy: -142.562507 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -409.447013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.447013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.425172 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -114.962 Base-Backbone interact. energy: 0.084 local terms energy: -144.391683 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -383.260308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.260308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.255934 (E_RNA) where: Base-Base interactions energy: -237.339 where: short stacking energy: -106.782 Base-Backbone interact. energy: 1.423 local terms energy: -150.340195 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -645.275968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.275968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.617564 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -182.094 Base-Backbone interact. energy: 4.344 local terms energy: -207.223974 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -636.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.004470 (E_RNA) where: Base-Base interactions energy: -441.225 where: short stacking energy: -190.452 Base-Backbone interact. energy: 1.697 local terms energy: -197.476577 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -549.096879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365515 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -151.157 Base-Backbone interact. energy: -1.571 local terms energy: -178.294504 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -534.451685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706171 (E_RNA) where: Base-Base interactions energy: -353.778 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.532 local terms energy: -180.395838 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -532.554457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.554457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192408 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.200 local terms energy: -185.802087 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -458.849975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.501557 (E_RNA) where: Base-Base interactions energy: -290.860 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.663 local terms energy: -167.978290 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -424.581874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.581874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.942733 (E_RNA) where: Base-Base interactions energy: -283.619 where: short stacking energy: -126.028 Base-Backbone interact. energy: 0.604 local terms energy: -141.928172 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -424.702581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.702581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.002886 (E_RNA) where: Base-Base interactions energy: -281.053 where: short stacking energy: -102.397 Base-Backbone interact. energy: 0.114 local terms energy: -144.063250 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -406.017917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.017917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.611025 (E_RNA) where: Base-Base interactions energy: -273.349 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.803 local terms energy: -132.459190 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -369.817159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.817159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.833845 (E_RNA) where: Base-Base interactions energy: -245.162 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.613 local terms energy: -128.059224 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -654.121699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.121699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.372684 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -180.324 Base-Backbone interact. energy: -0.602 local terms energy: -212.098526 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -667.924219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.924219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.140392 (E_RNA) where: Base-Base interactions energy: -455.315 where: short stacking energy: -193.595 Base-Backbone interact. energy: -0.536 local terms energy: -212.289266 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -570.705708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845897 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -157.783 Base-Backbone interact. energy: 1.650 local terms energy: -182.122719 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -525.266763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.266763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.512468 (E_RNA) where: Base-Base interactions energy: -348.030 where: short stacking energy: -133.769 Base-Backbone interact. energy: 0.924 local terms energy: -178.406360 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -523.994834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.994834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.929434 (E_RNA) where: Base-Base interactions energy: -342.424 where: short stacking energy: -145.542 Base-Backbone interact. energy: 0.101 local terms energy: -182.606586 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -464.424882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.424882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.723198 (E_RNA) where: Base-Base interactions energy: -294.515 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.371 local terms energy: -169.837463 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -444.722137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.722137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.512903 (E_RNA) where: Base-Base interactions energy: -287.506 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.595 local terms energy: -157.411512 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -402.708942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.708942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.205095 (E_RNA) where: Base-Base interactions energy: -251.538 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.230 local terms energy: -151.437491 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -412.367409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.367409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.651290 (E_RNA) where: Base-Base interactions energy: -258.487 where: short stacking energy: -103.335 Base-Backbone interact. energy: -1.974 local terms energy: -152.189637 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -363.463961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.463961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.356257 (E_RNA) where: Base-Base interactions energy: -245.066 where: short stacking energy: -102.827 Base-Backbone interact. energy: 0.012 local terms energy: -128.302821 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -671.528438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.528438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.943523 (E_RNA) where: Base-Base interactions energy: -455.742 where: short stacking energy: -186.674 Base-Backbone interact. energy: 0.111 local terms energy: -216.313141 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -639.791575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.791575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.103079 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -189.964 Base-Backbone interact. energy: -1.135 local terms energy: -191.172788 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -568.792102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272095 (E_RNA) where: Base-Base interactions energy: -372.434 where: short stacking energy: -157.247 Base-Backbone interact. energy: 0.431 local terms energy: -197.269354 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -543.601956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.021128 (E_RNA) where: Base-Base interactions energy: -357.113 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.435 local terms energy: -186.473145 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -518.514284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.514284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.119525 (E_RNA) where: Base-Base interactions energy: -348.455 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.172 local terms energy: -170.492310 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -481.795420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.795420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.045346 (E_RNA) where: Base-Base interactions energy: -318.336 where: short stacking energy: -139.519 Base-Backbone interact. energy: 0.170 local terms energy: -163.878658 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -434.119048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.119048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.786261 (E_RNA) where: Base-Base interactions energy: -282.774 where: short stacking energy: -120.609 Base-Backbone interact. energy: 1.190 local terms energy: -153.202276 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -421.556628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.556628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.117127 (E_RNA) where: Base-Base interactions energy: -265.449 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.390 local terms energy: -156.277578 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -390.530399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.366818 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.700 local terms energy: -152.824455 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -373.307857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.307857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840253 (E_RNA) where: Base-Base interactions energy: -231.448 where: short stacking energy: -96.485 Base-Backbone interact. energy: -1.217 local terms energy: -148.175929 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -655.689885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.689885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.010175 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.570 local terms energy: -220.900085 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -627.337414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.337414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.755492 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -166.875 Base-Backbone interact. energy: 0.224 local terms energy: -208.351193 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -562.368697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840243 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -158.695 Base-Backbone interact. energy: -2.339 local terms energy: -180.420842 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -540.321722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.321722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.045832 (E_RNA) where: Base-Base interactions energy: -354.738 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.331 local terms energy: -185.977260 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -495.930712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.930712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279999 (E_RNA) where: Base-Base interactions energy: -336.286 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.665 local terms energy: -160.659005 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -463.221126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.221126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.459478 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -130.658 Base-Backbone interact. energy: -0.671 local terms energy: -166.595910 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -436.372125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.372125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.396202 (E_RNA) where: Base-Base interactions energy: -288.903 where: short stacking energy: -116.335 Base-Backbone interact. energy: -1.208 local terms energy: -147.285503 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -430.285001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.285001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.873534 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.496 local terms energy: -156.620127 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -390.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.088491 (E_RNA) where: Base-Base interactions energy: -242.123 where: short stacking energy: -96.412 Base-Backbone interact. energy: -1.440 local terms energy: -147.525483 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -378.118821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.118821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.618773 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -93.650 Base-Backbone interact. energy: -0.653 local terms energy: -153.791624 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -654.505398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.505398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.574343 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -183.051 Base-Backbone interact. energy: -0.531 local terms energy: -214.575720 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -596.087185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683916 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -160.029 Base-Backbone interact. energy: 0.387 local terms energy: -183.224571 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -615.828099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.828099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.264409 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -170.300 Base-Backbone interact. energy: 0.070 local terms energy: -201.697643 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -534.788225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.075363 (E_RNA) where: Base-Base interactions energy: -356.909 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.794 local terms energy: -177.372454 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -484.327819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.098857 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -132.396 Base-Backbone interact. energy: -0.376 local terms energy: -181.586280 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -446.154273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.394210 (E_RNA) where: Base-Base interactions energy: -283.825 where: short stacking energy: -118.847 Base-Backbone interact. energy: -0.091 local terms energy: -162.478412 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -446.195224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.195224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.399576 (E_RNA) where: Base-Base interactions energy: -293.632 where: short stacking energy: -127.053 Base-Backbone interact. energy: 0.071 local terms energy: -152.837779 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -426.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.517244 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -118.328 Base-Backbone interact. energy: -1.111 local terms energy: -162.656432 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -377.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.507727 (E_RNA) where: Base-Base interactions energy: -244.378 where: short stacking energy: -105.085 Base-Backbone interact. energy: 2.526 local terms energy: -135.655372 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -342.000878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.000878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.986162 (E_RNA) where: Base-Base interactions energy: -215.592 where: short stacking energy: -93.405 Base-Backbone interact. energy: -0.177 local terms energy: -134.217154 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -634.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.436069 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -171.030 Base-Backbone interact. energy: 1.262 local terms energy: -203.324141 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -581.746129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684605 (E_RNA) where: Base-Base interactions energy: -391.445 where: short stacking energy: -167.975 Base-Backbone interact. energy: 3.209 local terms energy: -194.448797 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -601.520431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022298 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.736 local terms energy: -198.255859 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -547.019967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.261533 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.491 local terms energy: -177.140208 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -452.651901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.651901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.213015 (E_RNA) where: Base-Base interactions energy: -291.466 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.584 local terms energy: -161.162893 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -485.413869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.413869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.213622 (E_RNA) where: Base-Base interactions energy: -327.484 where: short stacking energy: -136.379 Base-Backbone interact. energy: 0.088 local terms energy: -158.817864 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -445.291689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.291689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.740218 (E_RNA) where: Base-Base interactions energy: -290.200 where: short stacking energy: -127.743 Base-Backbone interact. energy: -1.165 local terms energy: -154.375924 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -443.546633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.546633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.151860 (E_RNA) where: Base-Base interactions energy: -286.851 where: short stacking energy: -109.485 Base-Backbone interact. energy: -2.052 local terms energy: -155.249055 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -410.814629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.814629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340815 (E_RNA) where: Base-Base interactions energy: -262.288 where: short stacking energy: -100.645 Base-Backbone interact. energy: -0.461 local terms energy: -148.591126 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -339.616911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.616911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.458123 (E_RNA) where: Base-Base interactions energy: -214.952 where: short stacking energy: -86.785 Base-Backbone interact. energy: -1.055 local terms energy: -134.450279 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -639.263020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.263020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.540771 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -188.481 Base-Backbone interact. energy: -0.169 local terms energy: -209.789490 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.648967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.324165 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.507 local terms energy: -212.976929 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -610.389482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.389482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.209013 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -173.922 Base-Backbone interact. energy: 1.051 local terms energy: -194.773063 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -531.092632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.092632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.538644 (E_RNA) where: Base-Base interactions energy: -353.577 where: short stacking energy: -157.564 Base-Backbone interact. energy: 1.289 local terms energy: -179.250366 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -458.648725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.648725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.684763 (E_RNA) where: Base-Base interactions energy: -305.605 where: short stacking energy: -138.062 Base-Backbone interact. energy: 1.399 local terms energy: -154.478359 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -473.767822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.767822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.042454 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.056 local terms energy: -169.853801 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -437.812002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.812002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.451507 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.268 local terms energy: -161.977274 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -423.287235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.287235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.578976 (E_RNA) where: Base-Base interactions energy: -271.559 where: short stacking energy: -106.315 Base-Backbone interact. energy: -0.917 local terms energy: -151.103461 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -414.328907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.328907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.685782 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.115 local terms energy: -154.818519 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -335.444203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.444203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.923703 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -81.005 Base-Backbone interact. energy: 0.019 local terms energy: -154.369964 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -644.581225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.581225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.213713 (E_RNA) where: Base-Base interactions energy: -444.132 where: short stacking energy: -188.763 Base-Backbone interact. energy: 0.720 local terms energy: -202.801880 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -582.793181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949335 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -162.627 Base-Backbone interact. energy: 0.096 local terms energy: -195.696707 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -618.435301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.435301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.789966 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -184.357 Base-Backbone interact. energy: -1.356 local terms energy: -188.788701 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -527.321673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942873 (E_RNA) where: Base-Base interactions energy: -343.032 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.445 local terms energy: -184.466370 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -519.083410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.498388 (E_RNA) where: Base-Base interactions energy: -341.051 where: short stacking energy: -147.468 Base-Backbone interact. energy: 0.358 local terms energy: -178.806065 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -451.553524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.553524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.132129 (E_RNA) where: Base-Base interactions energy: -289.625 where: short stacking energy: -118.618 Base-Backbone interact. energy: 0.359 local terms energy: -162.866508 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -441.222861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.222861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.467172 (E_RNA) where: Base-Base interactions energy: -284.770 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.780 local terms energy: -156.917667 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -410.755859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.755859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.184688 (E_RNA) where: Base-Base interactions energy: -260.080 where: short stacking energy: -109.058 Base-Backbone interact. energy: -1.102 local terms energy: -150.002472 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -415.023536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.023536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.268904 (E_RNA) where: Base-Base interactions energy: -272.020 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.422 local terms energy: -142.827097 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -342.147332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.147332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.050100 (E_RNA) where: Base-Base interactions energy: -214.782 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.958 local terms energy: -129.310178 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -645.009230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.009230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.655158 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -192.654 Base-Backbone interact. energy: 1.751 local terms energy: -206.670815 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -616.105610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.105610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.682237 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.318 local terms energy: -203.284598 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -568.669776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909153 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -156.512 Base-Backbone interact. energy: 0.022 local terms energy: -200.666912 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -532.156762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310750 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.130 local terms energy: -170.907417 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -493.093477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.318539 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -153.877 Base-Backbone interact. energy: 0.284 local terms energy: -166.264670 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -418.906955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.906955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.744355 (E_RNA) where: Base-Base interactions energy: -274.453 where: short stacking energy: -109.342 Base-Backbone interact. energy: 0.001 local terms energy: -145.292477 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -460.343754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.343754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.702735 (E_RNA) where: Base-Base interactions energy: -306.259 where: short stacking energy: -121.034 Base-Backbone interact. energy: -1.050 local terms energy: -153.393614 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -431.818219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.818219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749607 (E_RNA) where: Base-Base interactions energy: -283.679 where: short stacking energy: -109.706 Base-Backbone interact. energy: 0.576 local terms energy: -149.646197 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -405.061890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.061890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.588567 (E_RNA) where: Base-Base interactions energy: -260.567 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.362 local terms energy: -144.660084 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -341.372249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.372249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.877963 (E_RNA) where: Base-Base interactions energy: -214.824 where: short stacking energy: -98.171 Base-Backbone interact. energy: -0.684 local terms energy: -132.369983 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -652.797505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.797505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.363978 (E_RNA) where: Base-Base interactions energy: -451.861 where: short stacking energy: -184.350 Base-Backbone interact. energy: -0.276 local terms energy: -201.226474 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -639.793047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.793047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.944104 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -174.276 Base-Backbone interact. energy: 0.066 local terms energy: -213.279090 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -572.643123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950015 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -164.613 Base-Backbone interact. energy: -1.144 local terms energy: -193.235367 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -498.395388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.395388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703984 (E_RNA) where: Base-Base interactions energy: -322.554 where: short stacking energy: -137.052 Base-Backbone interact. energy: -2.962 local terms energy: -173.187925 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -479.050425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.050425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495064 (E_RNA) where: Base-Base interactions energy: -300.168 where: short stacking energy: -137.858 Base-Backbone interact. energy: -1.451 local terms energy: -177.876104 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -462.389436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.389436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.876224 (E_RNA) where: Base-Base interactions energy: -316.619 where: short stacking energy: -133.545 Base-Backbone interact. energy: -0.810 local terms energy: -145.447607 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -438.728111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.728111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.107405 (E_RNA) where: Base-Base interactions energy: -287.416 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.657 local terms energy: -151.033708 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -416.864183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.864183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.966583 (E_RNA) where: Base-Base interactions energy: -279.719 where: short stacking energy: -111.885 Base-Backbone interact. energy: 1.543 local terms energy: -138.790183 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -405.165724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.165724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.027952 (E_RNA) where: Base-Base interactions energy: -268.369 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.707 local terms energy: -136.951308 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -381.891332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.891332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.159717 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.623 local terms energy: -130.706737 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -653.829787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.829787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.681593 (E_RNA) where: Base-Base interactions energy: -439.911 where: short stacking energy: -181.075 Base-Backbone interact. energy: -0.602 local terms energy: -214.168091 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -644.581583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.581583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.814459 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -179.566 Base-Backbone interact. energy: -0.968 local terms energy: -208.541610 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -563.000365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155539 (E_RNA) where: Base-Base interactions energy: -368.475 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.950 local terms energy: -193.730864 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -526.348164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732235 (E_RNA) where: Base-Base interactions energy: -355.132 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.362 local terms energy: -172.238304 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -485.050781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.050781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.554309 (E_RNA) where: Base-Base interactions energy: -317.697 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.313 local terms energy: -167.544392 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -445.839395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.839395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.460091 (E_RNA) where: Base-Base interactions energy: -294.944 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.170 local terms energy: -151.346576 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -433.988850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.988850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.053544 (E_RNA) where: Base-Base interactions energy: -272.161 where: short stacking energy: -112.693 Base-Backbone interact. energy: 0.051 local terms energy: -161.943317 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -431.926522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.926522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.328739 (E_RNA) where: Base-Base interactions energy: -296.320 where: short stacking energy: -125.706 Base-Backbone interact. energy: 0.830 local terms energy: -136.838415 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -413.851783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.851783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.621845 (E_RNA) where: Base-Base interactions energy: -264.439 where: short stacking energy: -110.191 Base-Backbone interact. energy: 0.127 local terms energy: -150.309878 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -387.968007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.968007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.637880 (E_RNA) where: Base-Base interactions energy: -251.460 where: short stacking energy: -101.857 Base-Backbone interact. energy: -1.216 local terms energy: -135.962466 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -650.141632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.141632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.463827 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -198.661 Base-Backbone interact. energy: 0.705 local terms energy: -205.170615 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -58.139 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -619.745775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.745775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.312789 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -165.021 Base-Backbone interact. energy: -1.309 local terms energy: -202.764576 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -559.188189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.188189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.474051 (E_RNA) where: Base-Base interactions energy: -375.326 where: short stacking energy: -162.098 Base-Backbone interact. energy: 1.311 local terms energy: -185.459625 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -522.289378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.825825 (E_RNA) where: Base-Base interactions energy: -352.154 where: short stacking energy: -135.059 Base-Backbone interact. energy: -1.238 local terms energy: -169.434042 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -469.275634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.275634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.017419 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -132.068 Base-Backbone interact. energy: 0.245 local terms energy: -167.131977 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -479.997328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.997328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.539344 (E_RNA) where: Base-Base interactions energy: -322.006 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.635 local terms energy: -157.898372 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -435.547693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.547693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.920355 (E_RNA) where: Base-Base interactions energy: -299.684 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.452 local terms energy: -135.785081 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -436.114003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.114003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.353068 (E_RNA) where: Base-Base interactions energy: -285.770 where: short stacking energy: -122.027 Base-Backbone interact. energy: -0.604 local terms energy: -149.978794 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -407.978610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.978610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.145205 (E_RNA) where: Base-Base interactions energy: -260.147 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.497 local terms energy: -148.501291 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -390.545972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.545972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.752375 (E_RNA) where: Base-Base interactions energy: -251.122 where: short stacking energy: -110.425 Base-Backbone interact. energy: 1.255 local terms energy: -140.885475 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -641.040692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.040692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.179512 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -191.865 Base-Backbone interact. energy: -1.219 local terms energy: -192.909416 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -641.711470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.711470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.281121 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -176.285 Base-Backbone interact. energy: -0.616 local terms energy: -206.324270 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -549.582030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.475673 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.709 local terms energy: -183.725608 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -509.924029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.924029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.055889 (E_RNA) where: Base-Base interactions energy: -329.100 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.520 local terms energy: -180.435722 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -489.499831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.499831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603678 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.314 local terms energy: -175.634045 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -454.715384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.715384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.147153 (E_RNA) where: Base-Base interactions energy: -285.529 where: short stacking energy: -127.305 Base-Backbone interact. energy: -1.314 local terms energy: -168.304647 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -449.197080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.197080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.381891 (E_RNA) where: Base-Base interactions energy: -290.552 where: short stacking energy: -121.035 Base-Backbone interact. energy: 0.017 local terms energy: -158.846997 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -431.324970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.324970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.854820 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -124.678 Base-Backbone interact. energy: -1.674 local terms energy: -158.215910 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -405.962684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.962684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.666269 (E_RNA) where: Base-Base interactions energy: -242.737 where: short stacking energy: -96.202 Base-Backbone interact. energy: 0.500 local terms energy: -164.428719 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -386.634171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.634171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.066489 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.980 local terms energy: -135.960825 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -662.075408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.075408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.451294 (E_RNA) where: Base-Base interactions energy: -447.106 where: short stacking energy: -191.245 Base-Backbone interact. energy: 2.730 local terms energy: -218.075431 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -634.810811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.810811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.483621 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.343 local terms energy: -200.161148 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -565.545422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.545422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.394259 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.474 local terms energy: -187.851255 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -487.167880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.167880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.369587 (E_RNA) where: Base-Base interactions energy: -324.849 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.474 local terms energy: -163.046109 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -482.433829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.433829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.878840 (E_RNA) where: Base-Base interactions energy: -301.150 where: short stacking energy: -127.490 Base-Backbone interact. energy: 0.558 local terms energy: -182.285970 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -515.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560199 (E_RNA) where: Base-Base interactions energy: -346.743 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.175 local terms energy: -168.642653 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -434.169719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.169719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.129355 (E_RNA) where: Base-Base interactions energy: -272.144 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.790 local terms energy: -162.194853 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -428.684293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.684293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.872036 (E_RNA) where: Base-Base interactions energy: -271.952 where: short stacking energy: -105.373 Base-Backbone interact. energy: -0.978 local terms energy: -155.942397 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -416.848333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.848333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.972109 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.502 local terms energy: -151.226562 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -394.939928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.939928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.369581 (E_RNA) where: Base-Base interactions energy: -263.524 where: short stacking energy: -106.629 Base-Backbone interact. energy: -1.891 local terms energy: -129.954365 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -658.977891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.977891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.815980 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -189.662 Base-Backbone interact. energy: 0.420 local terms energy: -210.903764 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -623.981026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.981026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.091856 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.766 local terms energy: -202.265921 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -561.601897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241945 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.083 local terms energy: -193.932694 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -495.736573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.736573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.347879 (E_RNA) where: Base-Base interactions energy: -315.462 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.280 local terms energy: -180.605273 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -496.025677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.990627 (E_RNA) where: Base-Base interactions energy: -327.509 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.420 local terms energy: -169.061093 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -511.687179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.687179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324587 (E_RNA) where: Base-Base interactions energy: -334.772 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.509 local terms energy: -177.043670 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -438.858262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.858262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.210996 (E_RNA) where: Base-Base interactions energy: -279.476 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.456 local terms energy: -159.279264 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -423.748419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.748419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.891132 (E_RNA) where: Base-Base interactions energy: -275.199 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.303 local terms energy: -148.389730 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -407.274735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.274735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.492288 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -104.057 Base-Backbone interact. energy: 1.545 local terms energy: -151.201661 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -394.022485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.022485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.721674 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.471 local terms energy: -147.270991 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -639.779766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.779766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.980004 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -175.171 Base-Backbone interact. energy: 0.042 local terms energy: -197.584683 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -648.327751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.327751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.615432 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -175.255 Base-Backbone interact. energy: -1.107 local terms energy: -220.486136 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -557.176273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565247 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.660 local terms energy: -192.958964 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -497.696380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.696380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.538245 (E_RNA) where: Base-Base interactions energy: -313.473 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.256 local terms energy: -184.808472 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -516.078223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.078223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.406242 (E_RNA) where: Base-Base interactions energy: -351.688 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.948 local terms energy: -163.770990 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -473.037115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.037115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.130022 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -122.929 Base-Backbone interact. energy: 0.374 local terms energy: -170.519564 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -424.755525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.755525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.973059 (E_RNA) where: Base-Base interactions energy: -271.651 where: short stacking energy: -111.055 Base-Backbone interact. energy: -1.178 local terms energy: -153.144056 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -430.074605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.074605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.556473 (E_RNA) where: Base-Base interactions energy: -280.676 where: short stacking energy: -118.273 Base-Backbone interact. energy: 0.164 local terms energy: -150.043832 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -423.004840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.004840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.471277 (E_RNA) where: Base-Base interactions energy: -259.997 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.429 local terms energy: -163.045708 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -394.691094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.691094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.932225 (E_RNA) where: Base-Base interactions energy: -254.315 where: short stacking energy: -102.568 Base-Backbone interact. energy: 4.972 local terms energy: -146.588750 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -639.977835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.977835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.369820 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.431 local terms energy: -198.830230 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -635.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.843643 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.432 local terms energy: -208.298980 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -549.069010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.297301 (E_RNA) where: Base-Base interactions energy: -361.223 where: short stacking energy: -155.749 Base-Backbone interact. energy: -1.279 local terms energy: -186.795534 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -540.364305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.364305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493430 (E_RNA) where: Base-Base interactions energy: -350.177 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.632 local terms energy: -189.684044 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -461.436186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.436186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.076334 (E_RNA) where: Base-Base interactions energy: -303.640 where: short stacking energy: -129.238 Base-Backbone interact. energy: 3.692 local terms energy: -162.128663 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -485.149858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.149858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809967 (E_RNA) where: Base-Base interactions energy: -328.873 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.271 local terms energy: -156.666549 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -455.697850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.697850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.601732 (E_RNA) where: Base-Base interactions energy: -289.409 where: short stacking energy: -119.790 Base-Backbone interact. energy: 0.460 local terms energy: -167.652554 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -441.690699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.690699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.487149 (E_RNA) where: Base-Base interactions energy: -293.838 where: short stacking energy: -126.479 Base-Backbone interact. energy: 3.988 local terms energy: -152.637106 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -427.013787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.712562 (E_RNA) where: Base-Base interactions energy: -277.469 where: short stacking energy: -110.204 Base-Backbone interact. energy: 0.454 local terms energy: -150.697430 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -376.950140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.950140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.156698 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -107.955 Base-Backbone interact. energy: -1.196 local terms energy: -119.522392 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -650.554981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.554981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.726184 (E_RNA) where: Base-Base interactions energy: -445.317 where: short stacking energy: -180.055 Base-Backbone interact. energy: -0.428 local terms energy: -204.981305 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -642.179034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.179034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.602336 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -186.816 Base-Backbone interact. energy: -1.163 local terms energy: -211.253460 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -554.649644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.649644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.162507 (E_RNA) where: Base-Base interactions energy: -356.117 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.674 local terms energy: -198.371258 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -519.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.078266 (E_RNA) where: Base-Base interactions energy: -341.537 where: short stacking energy: -146.222 Base-Backbone interact. energy: -2.592 local terms energy: -175.948959 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -470.298527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.298527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.786954 (E_RNA) where: Base-Base interactions energy: -308.697 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.444 local terms energy: -161.645649 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -439.087371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.087371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.466677 (E_RNA) where: Base-Base interactions energy: -278.225 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.035 local terms energy: -161.206457 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -482.812372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053087 (E_RNA) where: Base-Base interactions energy: -304.282 where: short stacking energy: -118.714 Base-Backbone interact. energy: 0.845 local terms energy: -179.615876 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -428.472906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.472906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.616282 (E_RNA) where: Base-Base interactions energy: -278.638 where: short stacking energy: -110.543 Base-Backbone interact. energy: 0.744 local terms energy: -150.722619 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -426.091842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.091842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.401452 (E_RNA) where: Base-Base interactions energy: -278.150 where: short stacking energy: -116.478 Base-Backbone interact. energy: -1.230 local terms energy: -147.021233 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -408.821430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.222372 (E_RNA) where: Base-Base interactions energy: -277.434 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.669 local terms energy: -131.118968 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -662.152938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.152938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.418305 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -182.879 Base-Backbone interact. energy: -0.650 local terms energy: -214.849340 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -639.338512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.338512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.402908 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -180.689 Base-Backbone interact. energy: 0.126 local terms energy: -201.123299 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -560.368490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444202 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -159.784 Base-Backbone interact. energy: -1.110 local terms energy: -194.453474 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -530.401638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.401638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.506668 (E_RNA) where: Base-Base interactions energy: -347.128 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.681 local terms energy: -183.697754 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -488.663422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.663422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.056401 (E_RNA) where: Base-Base interactions energy: -324.870 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.330 local terms energy: -163.856501 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -512.307574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.307574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168770 (E_RNA) where: Base-Base interactions energy: -352.638 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.304 local terms energy: -160.226924 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -431.432426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.432426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.304190 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.140 local terms energy: -158.348370 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -413.279050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.279050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.581231 (E_RNA) where: Base-Base interactions energy: -269.092 where: short stacking energy: -116.941 Base-Backbone interact. energy: -1.438 local terms energy: -143.051856 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -401.211411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.211411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.813187 (E_RNA) where: Base-Base interactions energy: -253.980 where: short stacking energy: -111.172 Base-Backbone interact. energy: -2.018 local terms energy: -145.815188 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -396.114189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.114189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.592070 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.661 local terms energy: -139.066640 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -649.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.297596 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -184.620 Base-Backbone interact. energy: 0.058 local terms energy: -207.954194 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -629.178862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.178862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.398193 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -168.633 Base-Backbone interact. energy: -1.511 local terms energy: -196.410353 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -553.309888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.309888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953387 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.839 local terms energy: -184.581208 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -547.028107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.028107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190487 (E_RNA) where: Base-Base interactions energy: -354.127 where: short stacking energy: -162.400 Base-Backbone interact. energy: 5.564 local terms energy: -198.627281 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -502.670648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.670648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.847140 (E_RNA) where: Base-Base interactions energy: -330.059 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.322 local terms energy: -172.466447 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -490.204942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.204942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.689022 (E_RNA) where: Base-Base interactions energy: -318.823 where: short stacking energy: -134.431 Base-Backbone interact. energy: -1.139 local terms energy: -170.727559 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -432.490729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.490729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.653341 (E_RNA) where: Base-Base interactions energy: -285.711 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.311 local terms energy: -146.631214 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -431.746868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.746868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545323 (E_RNA) where: Base-Base interactions energy: -271.727 where: short stacking energy: -120.643 Base-Backbone interact. energy: -1.827 local terms energy: -158.992056 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -400.065445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.065445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.955913 (E_RNA) where: Base-Base interactions energy: -251.786 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.683 local terms energy: -148.487362 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -372.620323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.620323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.623460 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.151 local terms energy: -135.945214 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -655.295083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.295083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.757790 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.503 local terms energy: -225.686327 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -620.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.125975 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -183.935 Base-Backbone interact. energy: -1.960 local terms energy: -186.442488 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -558.476393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766759 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -169.793 Base-Backbone interact. energy: -1.387 local terms energy: -187.562634 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -540.918142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.918142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.892406 (E_RNA) where: Base-Base interactions energy: -338.059 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.585 local terms energy: -203.248339 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -530.369516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.369516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.784536 (E_RNA) where: Base-Base interactions energy: -355.199 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.442 local terms energy: -175.143565 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -503.205827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.205827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.775002 (E_RNA) where: Base-Base interactions energy: -344.443 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.505 local terms energy: -158.826535 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -453.196480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.196480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.353225 (E_RNA) where: Base-Base interactions energy: -282.402 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.170 local terms energy: -170.780844 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -422.456312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.456312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.246846 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.648 local terms energy: -154.728161 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -442.250433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.250433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.761849 (E_RNA) where: Base-Base interactions energy: -287.126 where: short stacking energy: -133.423 Base-Backbone interact. energy: -1.617 local terms energy: -154.018680 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -391.546109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.546109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.328595 (E_RNA) where: Base-Base interactions energy: -261.654 where: short stacking energy: -99.485 Base-Backbone interact. energy: 0.790 local terms energy: -131.463970 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -645.355632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.355632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.094533 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -184.163 Base-Backbone interact. energy: -0.514 local terms energy: -206.450483 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -643.328157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.328157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.754579 (E_RNA) where: Base-Base interactions energy: -441.855 where: short stacking energy: -176.363 Base-Backbone interact. energy: 1.105 local terms energy: -203.004010 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -567.997264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260526 (E_RNA) where: Base-Base interactions energy: -372.330 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.799 local terms energy: -195.131043 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -515.115362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.115362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.344475 (E_RNA) where: Base-Base interactions energy: -340.818 where: short stacking energy: -147.701 Base-Backbone interact. energy: 4.689 local terms energy: -179.215832 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -513.986022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.727675 (E_RNA) where: Base-Base interactions energy: -346.256 where: short stacking energy: -153.541 Base-Backbone interact. energy: 0.329 local terms energy: -168.800157 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -504.395954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.395954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.725319 (E_RNA) where: Base-Base interactions energy: -331.174 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.460 local terms energy: -173.091376 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -449.918946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.918946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.028365 (E_RNA) where: Base-Base interactions energy: -284.347 where: short stacking energy: -117.785 Base-Backbone interact. energy: -1.023 local terms energy: -164.658251 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -410.586400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.586400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.984388 (E_RNA) where: Base-Base interactions energy: -275.792 where: short stacking energy: -111.255 Base-Backbone interact. energy: 1.662 local terms energy: -136.854730 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -406.630961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.630961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.853249 (E_RNA) where: Base-Base interactions energy: -266.921 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.407 local terms energy: -139.524991 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -388.538864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.538864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.664975 (E_RNA) where: Base-Base interactions energy: -262.894 where: short stacking energy: -104.215 Base-Backbone interact. energy: -1.321 local terms energy: -124.449801 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -637.889983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.889983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.088911 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -184.818 Base-Backbone interact. energy: 3.754 local terms energy: -215.456456 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -649.280560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.280560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.192946 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -195.071 Base-Backbone interact. energy: -0.736 local terms energy: -206.028527 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -579.219902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588340 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.688 local terms energy: -189.591933 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -531.982456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.593340 (E_RNA) where: Base-Base interactions energy: -342.945 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.398 local terms energy: -189.250627 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -506.463561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.463561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.504772 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.197 local terms energy: -167.744962 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -494.849585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.467172 (E_RNA) where: Base-Base interactions energy: -327.572 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.295 local terms energy: -167.599742 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -445.729362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.729362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.223171 (E_RNA) where: Base-Base interactions energy: -289.893 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.871 local terms energy: -155.459120 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -415.639487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.639487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.516905 (E_RNA) where: Base-Base interactions energy: -283.308 where: short stacking energy: -121.078 Base-Backbone interact. energy: 5.065 local terms energy: -139.273559 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -408.879296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.879296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.508158 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -115.957 Base-Backbone interact. energy: 0.433 local terms energy: -137.982461 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -394.760359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.760359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.127756 (E_RNA) where: Base-Base interactions energy: -253.890 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.156 local terms energy: -141.081739 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -669.095793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.095793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.761898 (E_RNA) where: Base-Base interactions energy: -449.182 where: short stacking energy: -192.956 Base-Backbone interact. energy: -0.605 local terms energy: -219.974590 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -622.522859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.522859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.832301 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.230 local terms energy: -195.860448 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -588.355849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891866 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.799 local terms energy: -194.354977 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -524.103590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.532644 (E_RNA) where: Base-Base interactions energy: -340.035 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.091 local terms energy: -184.406614 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -506.829206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.829206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.128999 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.511 local terms energy: -162.909125 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -476.208885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.208885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.461791 (E_RNA) where: Base-Base interactions energy: -319.752 where: short stacking energy: -134.536 Base-Backbone interact. energy: 2.009 local terms energy: -158.718842 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -427.194113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.194113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.436822 (E_RNA) where: Base-Base interactions energy: -272.192 where: short stacking energy: -109.375 Base-Backbone interact. energy: 0.555 local terms energy: -155.799938 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -436.055089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.055089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.419663 (E_RNA) where: Base-Base interactions energy: -290.967 where: short stacking energy: -111.261 Base-Backbone interact. energy: -1.252 local terms energy: -144.200015 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -392.875008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.875008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.568777 (E_RNA) where: Base-Base interactions energy: -255.885 where: short stacking energy: -100.381 Base-Backbone interact. energy: 0.887 local terms energy: -138.570158 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -396.276356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.276356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.677679 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -103.187 Base-Backbone interact. energy: 0.831 local terms energy: -145.300749 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -636.779378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.779378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.935951 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -176.164 Base-Backbone interact. energy: -0.342 local terms energy: -204.815964 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -644.732593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.732593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.738501 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -189.946 Base-Backbone interact. energy: -1.192 local terms energy: -202.717518 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -588.366035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.497185 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.936 local terms energy: -189.854412 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -536.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.366201 (E_RNA) where: Base-Base interactions energy: -351.338 where: short stacking energy: -141.117 Base-Backbone interact. energy: -1.382 local terms energy: -183.646456 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -496.418086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.418086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.001710 (E_RNA) where: Base-Base interactions energy: -323.573 where: short stacking energy: -134.301 Base-Backbone interact. energy: -0.031 local terms energy: -173.398227 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -502.056656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.056656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723994 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.195 local terms energy: -159.753267 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -433.131003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.131003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.176847 (E_RNA) where: Base-Base interactions energy: -281.296 where: short stacking energy: -124.477 Base-Backbone interact. energy: -0.010 local terms energy: -152.871170 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -413.471047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.471047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.409668 (E_RNA) where: Base-Base interactions energy: -266.766 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.492 local terms energy: -147.151401 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -413.772147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.772147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.941614 (E_RNA) where: Base-Base interactions energy: -270.570 where: short stacking energy: -110.772 Base-Backbone interact. energy: -0.426 local terms energy: -142.945856 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -386.420710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.420710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.670873 (E_RNA) where: Base-Base interactions energy: -238.629 where: short stacking energy: -90.307 Base-Backbone interact. energy: 0.180 local terms energy: -148.221618 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -642.958584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.958584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.694553 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.608 local terms energy: -199.436491 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -641.981335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.981335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.486926 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -167.623 Base-Backbone interact. energy: -1.073 local terms energy: -193.491738 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -584.924834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.924834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419732 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.611 local terms energy: -204.199528 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -533.163244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.760876 (E_RNA) where: Base-Base interactions energy: -350.956 where: short stacking energy: -144.993 Base-Backbone interact. energy: 0.119 local terms energy: -182.923936 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -474.213754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.213754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.611843 (E_RNA) where: Base-Base interactions energy: -306.884 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.280 local terms energy: -167.447537 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -508.890586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.890586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.539933 (E_RNA) where: Base-Base interactions energy: -340.785 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.055 local terms energy: -168.699844 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -432.638478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.638478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.494763 (E_RNA) where: Base-Base interactions energy: -271.348 where: short stacking energy: -111.405 Base-Backbone interact. energy: -1.534 local terms energy: -160.612587 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -429.097160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.097160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.084405 (E_RNA) where: Base-Base interactions energy: -286.850 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.355 local terms energy: -142.879805 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -399.275270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.275270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.385473 (E_RNA) where: Base-Base interactions energy: -263.889 where: short stacking energy: -108.634 Base-Backbone interact. energy: 0.759 local terms energy: -137.255526 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -404.183656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.183656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.584356 (E_RNA) where: Base-Base interactions energy: -256.421 where: short stacking energy: -114.791 Base-Backbone interact. energy: -0.643 local terms energy: -147.520067 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -652.067005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.067005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.656007 (E_RNA) where: Base-Base interactions energy: -445.605 where: short stacking energy: -191.164 Base-Backbone interact. energy: -0.404 local terms energy: -206.647072 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -647.706636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.706636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.030330 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -181.149 Base-Backbone interact. energy: -0.568 local terms energy: -208.231192 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -569.069645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.403186 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.647 local terms energy: -189.369392 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -546.868318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506732 (E_RNA) where: Base-Base interactions energy: -357.238 where: short stacking energy: -158.497 Base-Backbone interact. energy: -1.009 local terms energy: -189.259947 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -485.038553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.038553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.105598 (E_RNA) where: Base-Base interactions energy: -306.594 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.734 local terms energy: -178.777968 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -493.575861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390516 (E_RNA) where: Base-Base interactions energy: -321.744 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.394 local terms energy: -172.252485 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -423.688187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.945238 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -114.191 Base-Backbone interact. energy: 0.342 local terms energy: -153.279939 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -435.692997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.692997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.529552 (E_RNA) where: Base-Base interactions energy: -284.004 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.709 local terms energy: -151.817162 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -410.496652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.496652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.071014 (E_RNA) where: Base-Base interactions energy: -262.052 where: short stacking energy: -107.352 Base-Backbone interact. energy: 1.141 local terms energy: -150.160432 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -391.210838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.210838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.344098 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -95.641 Base-Backbone interact. energy: -0.931 local terms energy: -143.617106 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -662.920854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.920854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.223339 (E_RNA) where: Base-Base interactions energy: -455.606 where: short stacking energy: -192.085 Base-Backbone interact. energy: -0.847 local terms energy: -206.770086 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -659.136034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.136034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.371737 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -185.849 Base-Backbone interact. energy: -1.070 local terms energy: -215.287785 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -596.833074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017525 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.825 local terms energy: -207.602080 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -544.872109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.896447 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.969 local terms energy: -176.749301 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -523.103953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.103953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.990686 (E_RNA) where: Base-Base interactions energy: -346.815 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.355 local terms energy: -176.821036 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -467.908617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.908617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.394206 (E_RNA) where: Base-Base interactions energy: -313.537 where: short stacking energy: -149.049 Base-Backbone interact. energy: 2.903 local terms energy: -157.760004 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -436.098301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.098301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.213163 (E_RNA) where: Base-Base interactions energy: -289.102 where: short stacking energy: -125.403 Base-Backbone interact. energy: 0.985 local terms energy: -148.096288 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -437.365894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.365894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.002578 (E_RNA) where: Base-Base interactions energy: -280.573 where: short stacking energy: -113.855 Base-Backbone interact. energy: -1.013 local terms energy: -157.415919 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -415.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.924738 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.636 local terms energy: -158.169248 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -405.376784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.376784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.294685 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -110.983 Base-Backbone interact. energy: 3.937 local terms energy: -146.684328 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -660.778314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.778314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.977541 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -184.895 Base-Backbone interact. energy: -1.111 local terms energy: -211.630228 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -600.214418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.265309 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.098 local terms energy: -190.999165 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -635.728707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.728707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.707960 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -184.055 Base-Backbone interact. energy: -0.855 local terms energy: -199.577582 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -538.815407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.815407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326769 (E_RNA) where: Base-Base interactions energy: -345.275 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.098 local terms energy: -193.953302 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -508.071308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.071308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772375 (E_RNA) where: Base-Base interactions energy: -340.473 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.322 local terms energy: -167.977429 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -459.173593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.173593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830665 (E_RNA) where: Base-Base interactions energy: -299.859 where: short stacking energy: -124.333 Base-Backbone interact. energy: -1.327 local terms energy: -158.644757 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -449.980793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.980793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.744296 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -115.102 Base-Backbone interact. energy: -0.280 local terms energy: -163.742671 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -431.386578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.386578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.556739 (E_RNA) where: Base-Base interactions energy: -287.588 where: short stacking energy: -112.834 Base-Backbone interact. energy: 1.288 local terms energy: -146.256743 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -433.546781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.546781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.509133 (E_RNA) where: Base-Base interactions energy: -275.549 where: short stacking energy: -112.888 Base-Backbone interact. energy: -1.168 local terms energy: -157.792153 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -396.962451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.962451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.216897 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.688 local terms energy: -142.921029 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -657.144935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.144935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.970695 (E_RNA) where: Base-Base interactions energy: -449.887 where: short stacking energy: -184.780 Base-Backbone interact. energy: -1.109 local terms energy: -206.974103 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -623.248724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.248724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.452165 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.906 local terms energy: -198.831969 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -615.338958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.338958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.702685 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -178.828 Base-Backbone interact. energy: -1.230 local terms energy: -194.076731 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -546.990405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453251 (E_RNA) where: Base-Base interactions energy: -367.694 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.322 local terms energy: -179.437645 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -516.128249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.128249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.821527 (E_RNA) where: Base-Base interactions energy: -336.124 where: short stacking energy: -143.594 Base-Backbone interact. energy: 0.454 local terms energy: -181.151461 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -465.156497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.156497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.681617 (E_RNA) where: Base-Base interactions energy: -297.101 where: short stacking energy: -125.562 Base-Backbone interact. energy: 0.936 local terms energy: -169.517334 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -443.476644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.476644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.917304 (E_RNA) where: Base-Base interactions energy: -282.433 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.806 local terms energy: -161.678112 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -433.357179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.357179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.515346 (E_RNA) where: Base-Base interactions energy: -280.264 where: short stacking energy: -119.464 Base-Backbone interact. energy: -0.114 local terms energy: -153.137172 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -414.866404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.866404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.119036 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -112.573 Base-Backbone interact. energy: 0.045 local terms energy: -157.565133 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -396.788354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.788354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.385115 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -114.882 Base-Backbone interact. energy: 1.724 local terms energy: -133.985929 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -642.264304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.264304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.055478 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.615 local terms energy: -202.822665 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -628.684488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.684488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.995516 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -175.774 Base-Backbone interact. energy: 0.915 local terms energy: -202.930948 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -57.821 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -621.291567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.291567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.270166 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.928 local terms energy: -203.196548 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -532.812205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211371 (E_RNA) where: Base-Base interactions energy: -343.986 where: short stacking energy: -152.061 Base-Backbone interact. energy: -1.052 local terms energy: -188.173357 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -485.954768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.954768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.383869 (E_RNA) where: Base-Base interactions energy: -314.496 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.472 local terms energy: -171.415996 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -460.983186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.983186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.502345 (E_RNA) where: Base-Base interactions energy: -291.958 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.189 local terms energy: -169.355564 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -445.609548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.609548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.039149 (E_RNA) where: Base-Base interactions energy: -293.672 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.962 local terms energy: -151.404910 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -419.967841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.967841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.508278 (E_RNA) where: Base-Base interactions energy: -277.189 where: short stacking energy: -121.986 Base-Backbone interact. energy: 0.578 local terms energy: -143.896525 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -400.631139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.631139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.975297 (E_RNA) where: Base-Base interactions energy: -261.577 where: short stacking energy: -109.269 Base-Backbone interact. energy: -0.561 local terms energy: -138.837534 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -390.182862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.182862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703517 (E_RNA) where: Base-Base interactions energy: -251.764 where: short stacking energy: -106.495 Base-Backbone interact. energy: 0.560 local terms energy: -139.499294 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -642.567188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.567188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.265716 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.759 local terms energy: -205.142378 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -634.041908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.041908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.723710 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -179.015 Base-Backbone interact. energy: 3.127 local terms energy: -199.335702 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -579.407342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481988 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -149.946 Base-Backbone interact. energy: -1.984 local terms energy: -177.529718 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -552.161419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003559 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.680 local terms energy: -177.264456 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -478.051126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.051126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.866240 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.101 local terms energy: -165.602843 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -455.738350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.738350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.225828 (E_RNA) where: Base-Base interactions energy: -284.969 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.656 local terms energy: -170.601720 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -438.239418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.239418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.318908 (E_RNA) where: Base-Base interactions energy: -279.628 where: short stacking energy: -112.405 Base-Backbone interact. energy: -1.967 local terms energy: -156.724185 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -426.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.866124 (E_RNA) where: Base-Base interactions energy: -270.639 where: short stacking energy: -119.924 Base-Backbone interact. energy: 0.606 local terms energy: -156.833188 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -391.933163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.933163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078375 (E_RNA) where: Base-Base interactions energy: -257.194 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.618 local terms energy: -134.266485 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -391.998021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.998021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.228237 (E_RNA) where: Base-Base interactions energy: -255.746 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.381 local terms energy: -137.101881 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -653.858120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.858120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.373865 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -173.166 Base-Backbone interact. energy: -1.479 local terms energy: -208.793871 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -642.819776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.819776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.393583 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.609 local terms energy: -207.254279 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -610.065030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.065030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.521705 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.940 local terms energy: -206.712226 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -534.432505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.405970 (E_RNA) where: Base-Base interactions energy: -353.613 where: short stacking energy: -143.780 Base-Backbone interact. energy: 1.364 local terms energy: -183.157504 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -483.779425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.779425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.054574 (E_RNA) where: Base-Base interactions energy: -313.365 where: short stacking energy: -138.078 Base-Backbone interact. energy: 2.418 local terms energy: -173.107556 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -454.180892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.180892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.222590 (E_RNA) where: Base-Base interactions energy: -286.921 where: short stacking energy: -124.677 Base-Backbone interact. energy: -0.074 local terms energy: -167.227972 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -419.122589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.122589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.495664 (E_RNA) where: Base-Base interactions energy: -268.078 where: short stacking energy: -115.075 Base-Backbone interact. energy: 0.338 local terms energy: -151.755825 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -418.059538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.059538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.790964 (E_RNA) where: Base-Base interactions energy: -269.638 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.424 local terms energy: -148.728314 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -422.387664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.387664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.863852 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -115.554 Base-Backbone interact. energy: -1.805 local terms energy: -142.522177 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -394.962080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.962080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123356 (E_RNA) where: Base-Base interactions energy: -252.045 where: short stacking energy: -102.124 Base-Backbone interact. energy: -0.208 local terms energy: -143.870745 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -660.401659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.401659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.617848 (E_RNA) where: Base-Base interactions energy: -450.333 where: short stacking energy: -178.885 Base-Backbone interact. energy: 0.143 local terms energy: -211.427727 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -646.098511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.098511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.631691 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.538 local terms energy: -204.973548 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -602.121198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.121198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.310663 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -157.961 Base-Backbone interact. energy: -1.714 local terms energy: -199.718649 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -537.673392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.256127 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -147.883 Base-Backbone interact. energy: 0.580 local terms energy: -181.617522 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -489.714742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.374915 (E_RNA) where: Base-Base interactions energy: -319.278 where: short stacking energy: -127.165 Base-Backbone interact. energy: -0.880 local terms energy: -170.217119 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -465.617049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.617886 (E_RNA) where: Base-Base interactions energy: -298.071 where: short stacking energy: -120.457 Base-Backbone interact. energy: -1.841 local terms energy: -166.705254 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -451.849229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.849229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.605565 (E_RNA) where: Base-Base interactions energy: -278.452 where: short stacking energy: -112.379 Base-Backbone interact. energy: 1.840 local terms energy: -175.993215 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -411.617506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.617506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.794395 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -107.043 Base-Backbone interact. energy: 0.533 local terms energy: -157.587436 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -427.458732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.458732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.323407 (E_RNA) where: Base-Base interactions energy: -252.636 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.294 local terms energy: -175.393414 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -410.774588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.774588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.374169 (E_RNA) where: Base-Base interactions energy: -280.824 where: short stacking energy: -114.407 Base-Backbone interact. energy: -0.421 local terms energy: -130.129510 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -641.138648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.138648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.781930 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -170.354 Base-Backbone interact. energy: 0.098 local terms energy: -206.668298 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -641.410860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.410860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.090923 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -182.655 Base-Backbone interact. energy: 1.011 local terms energy: -212.112858 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -588.757410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040007 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.617 local terms energy: -187.150502 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -493.638995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.638995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.536337 (E_RNA) where: Base-Base interactions energy: -302.245 where: short stacking energy: -128.180 Base-Backbone interact. energy: 2.863 local terms energy: -195.154356 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -525.363520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.915265 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.113 local terms energy: -170.080832 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -478.195957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.195957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.400252 (E_RNA) where: Base-Base interactions energy: -307.468 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.279 local terms energy: -170.652615 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -442.450642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.450642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.140024 (E_RNA) where: Base-Base interactions energy: -275.085 where: short stacking energy: -126.603 Base-Backbone interact. energy: -1.374 local terms energy: -166.681153 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -410.592570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.592570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.516561 (E_RNA) where: Base-Base interactions energy: -266.527 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.744 local terms energy: -144.245671 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -410.737237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.737237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.158143 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.328 local terms energy: -147.956541 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -418.220825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.665738 (E_RNA) where: Base-Base interactions energy: -272.562 where: short stacking energy: -106.015 Base-Backbone interact. energy: -0.386 local terms energy: -145.718193 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -640.421248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.421248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.771721 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.783 local terms energy: -208.813384 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -619.684889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.684889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.184703 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -176.927 Base-Backbone interact. energy: -0.801 local terms energy: -198.317489 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -608.348939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.348939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774152 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -163.053 Base-Backbone interact. energy: -1.026 local terms energy: -199.891250 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -484.201722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.201722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493192 (E_RNA) where: Base-Base interactions energy: -297.410 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.149 local terms energy: -186.934053 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -483.931685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.931685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.025509 (E_RNA) where: Base-Base interactions energy: -308.469 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.676 local terms energy: -175.879803 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -526.660231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.316331 (E_RNA) where: Base-Base interactions energy: -342.432 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.936 local terms energy: -184.947619 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -446.782927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.782927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.407129 (E_RNA) where: Base-Base interactions energy: -297.919 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.487 local terms energy: -149.000940 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -423.796385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.796385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.273786 (E_RNA) where: Base-Base interactions energy: -265.603 where: short stacking energy: -118.813 Base-Backbone interact. energy: 0.173 local terms energy: -159.843548 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -418.378162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.378162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.804986 (E_RNA) where: Base-Base interactions energy: -272.900 where: short stacking energy: -102.967 Base-Backbone interact. energy: 0.962 local terms energy: -146.867199 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -393.814400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.814400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.721487 (E_RNA) where: Base-Base interactions energy: -237.897 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.465 local terms energy: -156.359414 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -631.021671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.021671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.284656 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.340 local terms energy: -193.919725 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -638.554718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.554718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.944822 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -185.278 Base-Backbone interact. energy: 1.532 local terms energy: -207.073132 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -586.005255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592546 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.907 local terms energy: -181.380449 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -485.994681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.788198 (E_RNA) where: Base-Base interactions energy: -306.900 where: short stacking energy: -132.202 Base-Backbone interact. energy: -1.278 local terms energy: -178.610368 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -475.590310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.590310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.357888 (E_RNA) where: Base-Base interactions energy: -310.989 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.241 local terms energy: -165.128308 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -503.167680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.167680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956718 (E_RNA) where: Base-Base interactions energy: -326.003 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.536 local terms energy: -177.417973 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -465.945252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.945252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.113790 (E_RNA) where: Base-Base interactions energy: -300.218 where: short stacking energy: -126.671 Base-Backbone interact. energy: 0.161 local terms energy: -166.056736 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -434.229078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.229078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.142832 (E_RNA) where: Base-Base interactions energy: -274.527 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.549 local terms energy: -160.066390 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -420.619655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.619655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.524285 (E_RNA) where: Base-Base interactions energy: -267.699 where: short stacking energy: -108.208 Base-Backbone interact. energy: -1.748 local terms energy: -152.077558 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -404.758552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.758552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.154347 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.108 local terms energy: -135.894658 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -647.112397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.112397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.297595 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.674 local terms energy: -211.894864 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -632.160810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.160810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.520920 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.705 local terms energy: -194.085496 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -586.960290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379972 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -162.565 Base-Backbone interact. energy: 0.284 local terms energy: -186.835115 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -486.457677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.457677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.830540 (E_RNA) where: Base-Base interactions energy: -302.467 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.409 local terms energy: -183.953991 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -515.869654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.869654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517066 (E_RNA) where: Base-Base interactions energy: -361.337 where: short stacking energy: -147.202 Base-Backbone interact. energy: 5.249 local terms energy: -160.429445 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -499.588309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.588309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.130345 (E_RNA) where: Base-Base interactions energy: -333.429 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.532 local terms energy: -166.169149 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -428.363690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.363690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.788860 (E_RNA) where: Base-Base interactions energy: -277.666 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.353 local terms energy: -150.770081 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -441.943205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.943205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.124737 (E_RNA) where: Base-Base interactions energy: -297.231 where: short stacking energy: -129.492 Base-Backbone interact. energy: 0.386 local terms energy: -145.279730 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -394.141568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.141568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.393280 (E_RNA) where: Base-Base interactions energy: -264.726 where: short stacking energy: -101.216 Base-Backbone interact. energy: -1.030 local terms energy: -129.637717 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -377.125326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.125326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790422 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -87.836 Base-Backbone interact. energy: 0.491 local terms energy: -127.575307 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -635.619254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.619254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.184304 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -184.848 Base-Backbone interact. energy: -0.407 local terms energy: -206.953152 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -631.200452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.200452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.721816 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -178.680 Base-Backbone interact. energy: -0.462 local terms energy: -193.095336 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -601.401447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500676 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -165.891 Base-Backbone interact. energy: -2.556 local terms energy: -195.665196 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -553.296211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.296211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638508 (E_RNA) where: Base-Base interactions energy: -379.641 where: short stacking energy: -149.578 Base-Backbone interact. energy: -1.457 local terms energy: -172.540818 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -501.034985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.034985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.410268 (E_RNA) where: Base-Base interactions energy: -337.617 where: short stacking energy: -144.605 Base-Backbone interact. energy: 0.856 local terms energy: -164.649382 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -485.412205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.412205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.650991 (E_RNA) where: Base-Base interactions energy: -307.020 where: short stacking energy: -132.682 Base-Backbone interact. energy: -0.712 local terms energy: -177.919273 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -465.315640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.315640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.188013 (E_RNA) where: Base-Base interactions energy: -302.582 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.412 local terms energy: -163.194275 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -423.870478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.870478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.628495 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.263 local terms energy: -159.930129 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -400.515468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.010258 (E_RNA) where: Base-Base interactions energy: -256.090 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.445 local terms energy: -144.474878 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -394.533302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.533302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.606722 (E_RNA) where: Base-Base interactions energy: -256.954 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.526 local terms energy: -137.126663 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -621.166806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.166806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.910394 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.443 local terms energy: -197.473721 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -629.973163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.973163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.658678 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.676 local terms energy: -208.798261 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -586.457875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.660864 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -160.964 Base-Backbone interact. energy: 0.959 local terms energy: -192.776375 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -553.631634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.631634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135460 (E_RNA) where: Base-Base interactions energy: -361.766 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.288 local terms energy: -192.080877 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -517.175012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.175012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508994 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.780 local terms energy: -176.959899 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -489.341117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.341117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.494441 (E_RNA) where: Base-Base interactions energy: -320.662 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.769 local terms energy: -168.062705 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -444.676444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.676444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.425409 (E_RNA) where: Base-Base interactions energy: -291.338 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.399 local terms energy: -153.688173 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -412.727864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.727864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.903290 (E_RNA) where: Base-Base interactions energy: -272.795 where: short stacking energy: -113.785 Base-Backbone interact. energy: 0.507 local terms energy: -140.615836 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -399.186189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.186189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.485490 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.807 local terms energy: -136.355344 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -402.341459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.341459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.831265 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -92.991 Base-Backbone interact. energy: -1.507 local terms energy: -150.172060 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -642.556464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.556464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.942006 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -185.792 Base-Backbone interact. energy: -1.992 local terms energy: -200.248589 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -638.552490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.552490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.963668 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -182.844 Base-Backbone interact. energy: -0.377 local terms energy: -213.685593 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -601.219905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.219905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048372 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -172.006 Base-Backbone interact. energy: -1.203 local terms energy: -203.802801 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -547.478952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.478952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.821582 (E_RNA) where: Base-Base interactions energy: -368.588 where: short stacking energy: -155.140 Base-Backbone interact. energy: 0.119 local terms energy: -179.351876 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -521.905000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.905000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.694280 (E_RNA) where: Base-Base interactions energy: -357.925 where: short stacking energy: -142.634 Base-Backbone interact. energy: -0.978 local terms energy: -163.791611 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -453.169174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.169174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.352572 (E_RNA) where: Base-Base interactions energy: -289.502 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.247 local terms energy: -163.603515 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -465.558674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.558674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.854951 (E_RNA) where: Base-Base interactions energy: -288.242 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.590 local terms energy: -177.022645 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -440.113524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.113524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.177806 (E_RNA) where: Base-Base interactions energy: -286.899 where: short stacking energy: -111.947 Base-Backbone interact. energy: -0.747 local terms energy: -153.531700 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -403.038305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.038305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.350525 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.646 local terms energy: -138.261549 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -385.575602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.575602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.987057 (E_RNA) where: Base-Base interactions energy: -254.804 where: short stacking energy: -96.227 Base-Backbone interact. energy: -0.623 local terms energy: -130.559398 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -650.824685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.824685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.945668 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -192.856 Base-Backbone interact. energy: 2.071 local terms energy: -214.152376 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -656.878109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.878109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.828303 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -177.789 Base-Backbone interact. energy: 0.335 local terms energy: -226.074106 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -614.773501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.773501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.375062 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -179.462 Base-Backbone interact. energy: -0.913 local terms energy: -196.359601 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -549.208007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.208007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342965 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -142.131 Base-Backbone interact. energy: 4.643 local terms energy: -175.001880 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -547.388351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.388351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756712 (E_RNA) where: Base-Base interactions energy: -361.402 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.809 local terms energy: -185.545955 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -457.030540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.030540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946829 (E_RNA) where: Base-Base interactions energy: -301.687 where: short stacking energy: -133.186 Base-Backbone interact. energy: 0.724 local terms energy: -156.982914 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -438.497277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.497277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.223125 (E_RNA) where: Base-Base interactions energy: -276.966 where: short stacking energy: -110.711 Base-Backbone interact. energy: 0.906 local terms energy: -163.162791 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -434.798100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.798100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.593934 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -110.458 Base-Backbone interact. energy: 1.594 local terms energy: -170.305454 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -425.730541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.730541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.446596 (E_RNA) where: Base-Base interactions energy: -280.750 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.111 local terms energy: -145.586079 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -393.602148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.602148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.277304 (E_RNA) where: Base-Base interactions energy: -257.587 where: short stacking energy: -105.002 Base-Backbone interact. energy: 3.463 local terms energy: -140.153269 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -649.467772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.467772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.791465 (E_RNA) where: Base-Base interactions energy: -447.036 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.050 local terms energy: -202.705079 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -645.326067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.326067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.776139 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -175.687 Base-Backbone interact. energy: 0.230 local terms energy: -199.958490 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -589.793199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121495 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.734 local terms energy: -200.603992 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -534.643427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.643427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.776388 (E_RNA) where: Base-Base interactions energy: -353.159 where: short stacking energy: -145.084 Base-Backbone interact. energy: -1.089 local terms energy: -180.528431 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -538.373458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.984169 (E_RNA) where: Base-Base interactions energy: -351.504 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.294 local terms energy: -187.186611 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -470.541834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.541834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.903230 (E_RNA) where: Base-Base interactions energy: -285.673 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.274 local terms energy: -184.956034 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -447.594744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.594744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.702869 (E_RNA) where: Base-Base interactions energy: -292.285 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.282 local terms energy: -156.135623 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -441.964453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.964453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.182430 (E_RNA) where: Base-Base interactions energy: -296.431 where: short stacking energy: -118.092 Base-Backbone interact. energy: 1.958 local terms energy: -147.709240 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -427.651191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.651191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.593923 (E_RNA) where: Base-Base interactions energy: -270.841 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.579 local terms energy: -157.173660 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -419.602729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.602729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.854663 (E_RNA) where: Base-Base interactions energy: -265.316 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.502 local terms energy: -154.037300 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -655.326427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.326427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.646113 (E_RNA) where: Base-Base interactions energy: -455.134 where: short stacking energy: -174.865 Base-Backbone interact. energy: 0.341 local terms energy: -200.853659 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -647.884527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.884527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.104740 (E_RNA) where: Base-Base interactions energy: -448.298 where: short stacking energy: -182.857 Base-Backbone interact. energy: -0.005 local terms energy: -199.801051 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -604.690602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328447 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -159.272 Base-Backbone interact. energy: -1.917 local terms energy: -195.409451 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -565.970463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304606 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -161.580 Base-Backbone interact. energy: -1.069 local terms energy: -197.966283 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -519.396585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.396585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.125302 (E_RNA) where: Base-Base interactions energy: -347.314 where: short stacking energy: -142.467 Base-Backbone interact. energy: 0.026 local terms energy: -172.836602 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -460.761010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.940621 (E_RNA) where: Base-Base interactions energy: -285.980 where: short stacking energy: -132.069 Base-Backbone interact. energy: -1.162 local terms energy: -174.798961 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -442.830807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.830807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.102876 (E_RNA) where: Base-Base interactions energy: -277.537 where: short stacking energy: -101.746 Base-Backbone interact. energy: 1.662 local terms energy: -167.227147 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -415.068730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.068730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.177622 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -106.844 Base-Backbone interact. energy: 0.061 local terms energy: -156.074431 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -421.529244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.529244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.227265 (E_RNA) where: Base-Base interactions energy: -267.351 where: short stacking energy: -105.653 Base-Backbone interact. energy: 0.956 local terms energy: -156.832416 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -425.588286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.588286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.191336 (E_RNA) where: Base-Base interactions energy: -272.608 where: short stacking energy: -119.038 Base-Backbone interact. energy: 0.320 local terms energy: -153.903022 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -640.472385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.472385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.854558 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -183.865 Base-Backbone interact. energy: -0.533 local terms energy: -207.056634 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -628.580487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.580487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.287834 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.415 local terms energy: -196.149356 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -614.862143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.862143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.215826 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.489 local terms energy: -199.798819 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -533.766669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.766669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349413 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.507 local terms energy: -174.741060 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -540.744096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.744096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.231670 (E_RNA) where: Base-Base interactions energy: -348.359 where: short stacking energy: -148.477 Base-Backbone interact. energy: -1.917 local terms energy: -190.956116 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -470.746971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.746971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.343021 (E_RNA) where: Base-Base interactions energy: -303.599 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.687 local terms energy: -167.056539 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -443.177716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.177716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.410949 (E_RNA) where: Base-Base interactions energy: -287.832 where: short stacking energy: -134.540 Base-Backbone interact. energy: -1.333 local terms energy: -154.246132 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -427.105149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.105149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.999034 (E_RNA) where: Base-Base interactions energy: -289.564 where: short stacking energy: -111.218 Base-Backbone interact. energy: 0.084 local terms energy: -138.519447 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -413.087992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.087992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.830202 (E_RNA) where: Base-Base interactions energy: -275.235 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.687 local terms energy: -137.907653 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -421.630787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.630787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.926525 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -136.183 Base-Backbone interact. energy: 2.087 local terms energy: -144.264567 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -641.079952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.079952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.013118 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -178.600 Base-Backbone interact. energy: -0.605 local terms energy: -203.439320 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -645.867717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.867717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.150711 (E_RNA) where: Base-Base interactions energy: -443.826 where: short stacking energy: -181.503 Base-Backbone interact. energy: 1.605 local terms energy: -203.930409 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -602.363713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.363713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597865 (E_RNA) where: Base-Base interactions energy: -413.307 where: short stacking energy: -151.395 Base-Backbone interact. energy: 0.545 local terms energy: -189.835869 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -544.774963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.774963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.136570 (E_RNA) where: Base-Base interactions energy: -357.391 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.200 local terms energy: -187.545558 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -526.505782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.505782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.082081 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.196 local terms energy: -189.138753 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -466.485491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.485491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.619054 (E_RNA) where: Base-Base interactions energy: -296.581 where: short stacking energy: -140.744 Base-Backbone interact. energy: 0.893 local terms energy: -170.931291 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -438.435704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.435704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.061372 (E_RNA) where: Base-Base interactions energy: -278.414 where: short stacking energy: -112.734 Base-Backbone interact. energy: 0.499 local terms energy: -161.146746 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -416.453368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.453368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.223928 (E_RNA) where: Base-Base interactions energy: -262.705 where: short stacking energy: -103.785 Base-Backbone interact. energy: -0.391 local terms energy: -154.127741 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -410.786567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.786567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.114183 (E_RNA) where: Base-Base interactions energy: -254.247 where: short stacking energy: -111.695 Base-Backbone interact. energy: 0.843 local terms energy: -158.710578 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -387.217894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.217894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.828203 (E_RNA) where: Base-Base interactions energy: -241.925 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.658 local terms energy: -145.245450 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -651.739235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.739235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.141151 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -181.593 Base-Backbone interact. energy: 0.781 local terms energy: -219.295263 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -634.026313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.026313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.642640 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -182.372 Base-Backbone interact. energy: -0.589 local terms energy: -193.600655 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -592.972875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684863 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -157.840 Base-Backbone interact. energy: 0.420 local terms energy: -192.571102 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -541.342357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.342357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.886905 (E_RNA) where: Base-Base interactions energy: -356.710 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.545 local terms energy: -184.632595 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -495.181499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.181499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.563214 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -132.600 Base-Backbone interact. energy: 2.832 local terms energy: -168.039642 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -458.170953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.170953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.708779 (E_RNA) where: Base-Base interactions energy: -298.557 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.628 local terms energy: -159.524058 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -455.494947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.494947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.481933 (E_RNA) where: Base-Base interactions energy: -312.154 where: short stacking energy: -133.212 Base-Backbone interact. energy: -0.461 local terms energy: -143.866925 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -446.844186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.844186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.455744 (E_RNA) where: Base-Base interactions energy: -279.286 where: short stacking energy: -124.227 Base-Backbone interact. energy: -1.843 local terms energy: -167.326514 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -383.657381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.657381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.000385 (E_RNA) where: Base-Base interactions energy: -240.753 where: short stacking energy: -94.214 Base-Backbone interact. energy: -1.268 local terms energy: -141.978733 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -387.415687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.415687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.923928 (E_RNA) where: Base-Base interactions energy: -254.968 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.053 local terms energy: -132.903002 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -627.334807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.334807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.149610 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.883 local terms energy: -206.909983 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -629.050140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.050140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.813184 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -180.800 Base-Backbone interact. energy: 1.849 local terms energy: -193.197272 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -592.970620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.970620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286199 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.513 local terms energy: -202.465331 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -537.554154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.554154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.470300 (E_RNA) where: Base-Base interactions energy: -350.852 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.916 local terms energy: -186.703036 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -534.692907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.692907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.101034 (E_RNA) where: Base-Base interactions energy: -356.891 where: short stacking energy: -138.501 Base-Backbone interact. energy: -1.565 local terms energy: -176.644891 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -518.217942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701268 (E_RNA) where: Base-Base interactions energy: -337.414 where: short stacking energy: -139.865 Base-Backbone interact. energy: -1.265 local terms energy: -180.022502 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -458.238247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.325591 (E_RNA) where: Base-Base interactions energy: -300.438 where: short stacking energy: -144.696 Base-Backbone interact. energy: 0.766 local terms energy: -158.654118 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -427.975127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.975127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.187119 (E_RNA) where: Base-Base interactions energy: -271.539 where: short stacking energy: -113.546 Base-Backbone interact. energy: -0.376 local terms energy: -156.271952 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -394.370380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.370380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.699469 (E_RNA) where: Base-Base interactions energy: -258.428 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.669 local terms energy: -135.602490 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -365.486220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.486220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.156108 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.538 local terms energy: -116.746233 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -2.236 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -635.576102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.576102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.802322 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -187.570 Base-Backbone interact. energy: -0.004 local terms energy: -190.331439 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -636.287506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.287506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.400170 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -178.530 Base-Backbone interact. energy: -0.646 local terms energy: -211.289475 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -56.542 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -580.434984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906289 (E_RNA) where: Base-Base interactions energy: -381.275 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.799 local terms energy: -198.832040 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -549.173999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377516 (E_RNA) where: Base-Base interactions energy: -357.982 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.023 local terms energy: -191.372466 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -530.006829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.006829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337238 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -140.050 Base-Backbone interact. energy: -1.143 local terms energy: -166.420417 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -512.069715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.781192 (E_RNA) where: Base-Base interactions energy: -328.353 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.607 local terms energy: -183.821300 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -441.327263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.327263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.737290 (E_RNA) where: Base-Base interactions energy: -278.102 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.977 local terms energy: -162.658558 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -435.676568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.676568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.075997 (E_RNA) where: Base-Base interactions energy: -306.457 where: short stacking energy: -125.053 Base-Backbone interact. energy: 0.181 local terms energy: -129.800202 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -401.964241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.964241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.826016 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -119.601 Base-Backbone interact. energy: -1.191 local terms energy: -134.907302 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -389.269119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.269119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.319805 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -107.595 Base-Backbone interact. energy: 2.770 local terms energy: -133.340660 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -637.016350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.016350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.302309 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.249 local terms energy: -201.786904 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -622.410798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.410798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.633154 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.545 local terms energy: -200.039776 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -565.770608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.770608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843047 (E_RNA) where: Base-Base interactions energy: -376.491 where: short stacking energy: -154.878 Base-Backbone interact. energy: 1.389 local terms energy: -190.741032 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -580.441466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270408 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -166.031 Base-Backbone interact. energy: 0.392 local terms energy: -184.750605 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -540.844821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.844821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477347 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.426 local terms energy: -171.756797 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -500.833171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.833171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.756684 (E_RNA) where: Base-Base interactions energy: -340.853 where: short stacking energy: -145.475 Base-Backbone interact. energy: -1.762 local terms energy: -159.141760 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -427.365785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.365785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.828062 (E_RNA) where: Base-Base interactions energy: -273.797 where: short stacking energy: -109.358 Base-Backbone interact. energy: 0.578 local terms energy: -154.609012 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -448.127820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.127820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.686456 (E_RNA) where: Base-Base interactions energy: -279.926 where: short stacking energy: -118.345 Base-Backbone interact. energy: -0.247 local terms energy: -168.513403 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -425.319869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.319869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.931044 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -117.664 Base-Backbone interact. energy: 2.889 local terms energy: -162.122783 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -381.288799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.288799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.921690 (E_RNA) where: Base-Base interactions energy: -244.184 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.965 local terms energy: -136.773446 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -644.364234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.364234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.293423 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.425 local terms energy: -203.407313 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -627.665882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.665882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.905272 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.396 local terms energy: -194.859908 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -548.679539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.679539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781561 (E_RNA) where: Base-Base interactions energy: -367.727 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.575 local terms energy: -181.479317 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -598.497912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209890 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -163.253 Base-Backbone interact. energy: -1.736 local terms energy: -192.096514 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -503.958821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.958821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.724398 (E_RNA) where: Base-Base interactions energy: -339.108 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.485 local terms energy: -165.131082 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -512.845940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.845940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.174829 (E_RNA) where: Base-Base interactions energy: -343.960 where: short stacking energy: -142.724 Base-Backbone interact. energy: 0.546 local terms energy: -169.761488 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -449.852889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.852889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.952182 (E_RNA) where: Base-Base interactions energy: -291.851 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.034 local terms energy: -158.067624 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -425.432639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.432639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.646382 (E_RNA) where: Base-Base interactions energy: -263.976 where: short stacking energy: -112.397 Base-Backbone interact. energy: -0.427 local terms energy: -162.244040 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -419.908166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.908166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.842739 (E_RNA) where: Base-Base interactions energy: -290.412 where: short stacking energy: -130.054 Base-Backbone interact. energy: -1.343 local terms energy: -129.087893 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -380.888743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.888743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.385567 (E_RNA) where: Base-Base interactions energy: -250.245 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.382 local terms energy: -131.758181 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -651.314070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.314070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.576359 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -188.963 Base-Backbone interact. energy: -0.828 local terms energy: -207.192875 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -621.555097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.555097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.709806 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.823 local terms energy: -196.516087 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -599.015470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310725 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.712 local terms energy: -187.076685 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -532.093199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.093199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982188 (E_RNA) where: Base-Base interactions energy: -351.097 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.378 local terms energy: -181.507238 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -509.581011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.581011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.378127 (E_RNA) where: Base-Base interactions energy: -327.554 where: short stacking energy: -142.403 Base-Backbone interact. energy: -1.614 local terms energy: -181.209735 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -506.325489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.325489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.457468 (E_RNA) where: Base-Base interactions energy: -348.879 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.048 local terms energy: -158.531339 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -443.429753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.429753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.074973 (E_RNA) where: Base-Base interactions energy: -289.366 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.244 local terms energy: -154.464345 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -414.120044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.120044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.904488 (E_RNA) where: Base-Base interactions energy: -276.211 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.415 local terms energy: -138.278513 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -419.385986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.385986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.947231 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -117.514 Base-Backbone interact. energy: -1.042 local terms energy: -159.574039 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -377.719381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.719381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.278136 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.533 local terms energy: -147.729815 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -661.270114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.270114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.955405 (E_RNA) where: Base-Base interactions energy: -462.109 where: short stacking energy: -184.985 Base-Backbone interact. energy: -1.373 local terms energy: -198.473801 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -623.231576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.231576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.216618 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.843 local terms energy: -199.510872 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -622.613190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.613190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.281580 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.665 local terms energy: -187.796299 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -539.872406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258657 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -143.949 Base-Backbone interact. energy: -1.560 local terms energy: -185.707622 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -506.422979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825845 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -146.352 Base-Backbone interact. energy: -1.002 local terms energy: -177.098937 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -508.921916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.921916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.277245 (E_RNA) where: Base-Base interactions energy: -325.747 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.704 local terms energy: -182.826507 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -441.498427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.498427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.294858 (E_RNA) where: Base-Base interactions energy: -276.289 where: short stacking energy: -123.348 Base-Backbone interact. energy: 0.927 local terms energy: -167.932832 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -445.862714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.862714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.427624 (E_RNA) where: Base-Base interactions energy: -283.005 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.334 local terms energy: -163.088218 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -404.693436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.693436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.948075 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -107.257 Base-Backbone interact. energy: 0.759 local terms energy: -151.123656 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -361.586207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.586207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.177411 (E_RNA) where: Base-Base interactions energy: -234.777 where: short stacking energy: -103.489 Base-Backbone interact. energy: -1.044 local terms energy: -128.356495 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -665.119764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.119764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.773874 (E_RNA) where: Base-Base interactions energy: -460.853 where: short stacking energy: -188.233 Base-Backbone interact. energy: -0.453 local terms energy: -204.467771 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -644.031501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.031501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.682514 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -169.355 Base-Backbone interact. energy: -1.507 local terms energy: -217.418341 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -646.597635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.597635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.118893 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.562 local terms energy: -208.382422 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -546.005911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.005911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837406 (E_RNA) where: Base-Base interactions energy: -353.052 where: short stacking energy: -145.417 Base-Backbone interact. energy: -2.060 local terms energy: -191.725405 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -508.447271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.447271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.663887 (E_RNA) where: Base-Base interactions energy: -344.628 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.262 local terms energy: -163.774666 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -519.262227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448298 (E_RNA) where: Base-Base interactions energy: -344.440 where: short stacking energy: -134.992 Base-Backbone interact. energy: 0.099 local terms energy: -175.107774 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -426.920054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.920054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.957242 (E_RNA) where: Base-Base interactions energy: -265.309 where: short stacking energy: -112.820 Base-Backbone interact. energy: 0.471 local terms energy: -163.119657 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -427.124375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.124375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.618544 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.662 local terms energy: -162.496566 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -387.519497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.519497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.031672 (E_RNA) where: Base-Base interactions energy: -238.791 where: short stacking energy: -99.771 Base-Backbone interact. energy: -0.624 local terms energy: -148.616760 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -396.894480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.894480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.251253 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -103.513 Base-Backbone interact. energy: -0.268 local terms energy: -151.466608 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -648.808291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.808291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.236652 (E_RNA) where: Base-Base interactions energy: -439.531 where: short stacking energy: -192.194 Base-Backbone interact. energy: -0.833 local terms energy: -208.871781 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -638.490138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.490138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.273276 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -181.840 Base-Backbone interact. energy: -0.365 local terms energy: -207.215219 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -625.104889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.104889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.412521 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -182.436 Base-Backbone interact. energy: -1.276 local terms energy: -203.989876 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -542.899824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.899824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.300116 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -157.796 Base-Backbone interact. energy: 1.503 local terms energy: -176.171852 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -491.530583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.530583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793245 (E_RNA) where: Base-Base interactions energy: -317.235 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.082 local terms energy: -174.475759 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -513.836338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.836338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.940179 (E_RNA) where: Base-Base interactions energy: -329.135 where: short stacking energy: -143.839 Base-Backbone interact. energy: 2.659 local terms energy: -187.464401 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -429.212163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.212163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.591220 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -112.678 Base-Backbone interact. energy: -1.399 local terms energy: -147.699176 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -416.487540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.487540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.148060 (E_RNA) where: Base-Base interactions energy: -261.481 where: short stacking energy: -108.736 Base-Backbone interact. energy: -0.617 local terms energy: -155.049898 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -422.181693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.181693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.752172 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -123.106 Base-Backbone interact. energy: -1.091 local terms energy: -151.457370 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -397.978440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.978440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.845861 (E_RNA) where: Base-Base interactions energy: -259.064 where: short stacking energy: -104.913 Base-Backbone interact. energy: -1.150 local terms energy: -138.631472 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -660.279528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.279528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.534104 (E_RNA) where: Base-Base interactions energy: -455.382 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.698 local terms energy: -204.453300 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -634.942022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.942022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.942022 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -184.609 Base-Backbone interact. energy: 0.248 local terms energy: -209.869833 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -603.466994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.847057 (E_RNA) where: Base-Base interactions energy: -407.736 where: short stacking energy: -176.625 Base-Backbone interact. energy: -0.771 local terms energy: -195.340124 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -533.994482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.994482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.670929 (E_RNA) where: Base-Base interactions energy: -357.490 where: short stacking energy: -149.058 Base-Backbone interact. energy: 1.713 local terms energy: -178.893562 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -505.683184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.683184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.987666 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.298 local terms energy: -180.775541 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -466.857271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.330312 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -129.290 Base-Backbone interact. energy: -0.199 local terms energy: -155.402490 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -431.676056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.676056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.348135 (E_RNA) where: Base-Base interactions energy: -281.346 where: short stacking energy: -109.610 Base-Backbone interact. energy: -1.636 local terms energy: -149.366247 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -407.403250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.403250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.490932 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -106.775 Base-Backbone interact. energy: -1.777 local terms energy: -142.852497 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -429.375539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.375539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.170644 (E_RNA) where: Base-Base interactions energy: -280.033 where: short stacking energy: -117.279 Base-Backbone interact. energy: -1.179 local terms energy: -148.959024 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -423.244097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.244097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.674753 (E_RNA) where: Base-Base interactions energy: -285.729 where: short stacking energy: -104.027 Base-Backbone interact. energy: -2.120 local terms energy: -135.825617 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -658.814524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.814524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.479405 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -177.665 Base-Backbone interact. energy: -0.531 local terms energy: -223.386403 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -631.086370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.086370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.346389 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.859 local terms energy: -202.774154 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -613.403910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.940419 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.529 local terms energy: -200.435783 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -547.528103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146951 (E_RNA) where: Base-Base interactions energy: -352.987 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.701 local terms energy: -194.459205 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -531.717074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.717074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.007722 (E_RNA) where: Base-Base interactions energy: -351.240 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.866 local terms energy: -179.902471 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -452.818149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.818149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.291302 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.991 local terms energy: -174.542800 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -449.364442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.364442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.277785 (E_RNA) where: Base-Base interactions energy: -273.224 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.506 local terms energy: -176.547899 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -453.550495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.550495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.649535 (E_RNA) where: Base-Base interactions energy: -301.978 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.518 local terms energy: -152.153400 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -405.665346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.665346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.805487 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.409 local terms energy: -146.482112 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -406.775578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.775578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.345825 (E_RNA) where: Base-Base interactions energy: -268.633 where: short stacking energy: -105.002 Base-Backbone interact. energy: -1.155 local terms energy: -137.558039 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -649.334437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.334437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.467548 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.545 local terms energy: -211.738402 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -614.380817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.380817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.292461 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -176.314 Base-Backbone interact. energy: -0.944 local terms energy: -200.316693 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -584.879146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189419 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.692 local terms energy: -186.541593 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -557.535106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329002 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -143.310 Base-Backbone interact. energy: -2.455 local terms energy: -173.714862 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -509.419260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.419260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.622336 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.202 local terms energy: -170.146978 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -453.193180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.193180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.689880 (E_RNA) where: Base-Base interactions energy: -296.850 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.882 local terms energy: -155.957872 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -470.954536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.954536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.146790 (E_RNA) where: Base-Base interactions energy: -307.938 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.253 local terms energy: -162.955018 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -430.341963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.341963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.071125 (E_RNA) where: Base-Base interactions energy: -271.471 where: short stacking energy: -116.008 Base-Backbone interact. energy: 0.830 local terms energy: -160.430429 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -417.136861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.136861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.499960 (E_RNA) where: Base-Base interactions energy: -276.999 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.303 local terms energy: -140.197495 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -418.512985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.512985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.068373 (E_RNA) where: Base-Base interactions energy: -273.131 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.127 local terms energy: -145.809914 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -660.337167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.337167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.018320 (E_RNA) where: Base-Base interactions energy: -449.623 where: short stacking energy: -179.777 Base-Backbone interact. energy: -1.024 local terms energy: -210.371404 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -60.600 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -598.140901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208751 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -174.292 Base-Backbone interact. energy: -2.078 local terms energy: -185.769867 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -595.950778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485588 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.407 local terms energy: -192.371321 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -567.782322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795372 (E_RNA) where: Base-Base interactions energy: -370.889 where: short stacking energy: -162.882 Base-Backbone interact. energy: -2.481 local terms energy: -194.426067 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -463.238944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.238944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.636488 (E_RNA) where: Base-Base interactions energy: -300.768 where: short stacking energy: -126.650 Base-Backbone interact. energy: -0.036 local terms energy: -162.832712 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -453.405384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.405384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.815498 (E_RNA) where: Base-Base interactions energy: -282.543 where: short stacking energy: -128.810 Base-Backbone interact. energy: -1.553 local terms energy: -169.719298 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -458.828656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.179644 (E_RNA) where: Base-Base interactions energy: -299.294 where: short stacking energy: -127.542 Base-Backbone interact. energy: -2.204 local terms energy: -157.681869 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -422.213908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.213908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794891 (E_RNA) where: Base-Base interactions energy: -284.162 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.637 local terms energy: -137.996695 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -417.400067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.400067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.284810 (E_RNA) where: Base-Base interactions energy: -274.051 where: short stacking energy: -100.922 Base-Backbone interact. energy: 0.262 local terms energy: -144.496343 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -385.926986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.926986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.649942 (E_RNA) where: Base-Base interactions energy: -245.469 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.607 local terms energy: -140.573344 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -661.558630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.558630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.795264 (E_RNA) where: Base-Base interactions energy: -448.427 where: short stacking energy: -174.564 Base-Backbone interact. energy: -1.308 local terms energy: -212.059840 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -564.847055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148137 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -157.421 Base-Backbone interact. energy: 1.012 local terms energy: -183.437320 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -580.674856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971673 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.689 local terms energy: -192.304720 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -584.972738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625812 (E_RNA) where: Base-Base interactions energy: -395.925 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.292 local terms energy: -189.408808 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -464.428843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.428843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.003634 (E_RNA) where: Base-Base interactions energy: -297.958 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.497 local terms energy: -166.548387 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -478.075902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.075902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.533483 (E_RNA) where: Base-Base interactions energy: -322.831 where: short stacking energy: -140.613 Base-Backbone interact. energy: 0.400 local terms energy: -156.101700 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -454.755012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.755012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.083878 (E_RNA) where: Base-Base interactions energy: -304.528 where: short stacking energy: -118.460 Base-Backbone interact. energy: 1.145 local terms energy: -151.700943 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -438.906988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.906988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.089469 (E_RNA) where: Base-Base interactions energy: -270.414 where: short stacking energy: -110.906 Base-Backbone interact. energy: -0.120 local terms energy: -168.554719 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -423.174981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.174981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.446583 (E_RNA) where: Base-Base interactions energy: -278.693 where: short stacking energy: -121.266 Base-Backbone interact. energy: 0.914 local terms energy: -145.667688 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -380.115065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.115065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.554181 (E_RNA) where: Base-Base interactions energy: -237.999 where: short stacking energy: -97.732 Base-Backbone interact. energy: 0.563 local terms energy: -143.117872 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -650.520139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.520139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.826702 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -176.293 Base-Backbone interact. energy: -1.772 local terms energy: -211.721878 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -587.746046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348170 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.453 local terms energy: -199.526712 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -571.761049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859872 (E_RNA) where: Base-Base interactions energy: -382.919 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.841 local terms energy: -188.099859 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -581.160495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.396019 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -140.384 Base-Backbone interact. energy: 0.870 local terms energy: -204.937310 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -481.678550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.678550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.922943 (E_RNA) where: Base-Base interactions energy: -306.321 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.288 local terms energy: -175.313712 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -457.040146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.040146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.840323 (E_RNA) where: Base-Base interactions energy: -307.816 where: short stacking energy: -139.438 Base-Backbone interact. energy: -1.402 local terms energy: -148.621879 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -452.638842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.638842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.529818 (E_RNA) where: Base-Base interactions energy: -286.213 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.381 local terms energy: -166.935690 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -433.491072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.491072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.925619 (E_RNA) where: Base-Base interactions energy: -275.448 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.804 local terms energy: -157.673909 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -427.624985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.624985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.902795 (E_RNA) where: Base-Base interactions energy: -265.926 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.315 local terms energy: -161.662285 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -412.863946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.863946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.191859 (E_RNA) where: Base-Base interactions energy: -262.940 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.779 local terms energy: -149.473551 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -642.205183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.205183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.585633 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.740 local terms energy: -209.037347 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -571.665753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.665753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816505 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -156.724 Base-Backbone interact. energy: 0.063 local terms energy: -190.308402 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -589.363246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.363246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487472 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.476 local terms energy: -192.933763 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -525.490862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.490862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.597063 (E_RNA) where: Base-Base interactions energy: -354.230 where: short stacking energy: -147.719 Base-Backbone interact. energy: 1.420 local terms energy: -172.787600 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -490.137564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.137564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536107 (E_RNA) where: Base-Base interactions energy: -329.800 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.213 local terms energy: -160.523406 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -457.277015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.277015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.539782 (E_RNA) where: Base-Base interactions energy: -280.784 where: short stacking energy: -129.793 Base-Backbone interact. energy: 0.019 local terms energy: -176.773957 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -444.731588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.731588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.357151 (E_RNA) where: Base-Base interactions energy: -290.763 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.145 local terms energy: -154.448854 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -413.505611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.505611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.764260 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -107.916 Base-Backbone interact. energy: 0.767 local terms energy: -151.534665 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -414.883867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.883867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.147682 (E_RNA) where: Base-Base interactions energy: -284.106 where: short stacking energy: -101.042 Base-Backbone interact. energy: 0.586 local terms energy: -131.627868 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -414.191936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.191936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.617974 (E_RNA) where: Base-Base interactions energy: -269.875 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.640 local terms energy: -144.102824 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -662.636195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.636195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.340809 (E_RNA) where: Base-Base interactions energy: -452.693 where: short stacking energy: -181.364 Base-Backbone interact. energy: -0.455 local terms energy: -210.192910 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -598.779204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137575 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -160.202 Base-Backbone interact. energy: -1.027 local terms energy: -205.768110 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -587.005099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109761 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -172.473 Base-Backbone interact. energy: -1.366 local terms energy: -188.372838 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -535.756722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.149652 (E_RNA) where: Base-Base interactions energy: -351.428 where: short stacking energy: -146.687 Base-Backbone interact. energy: 0.276 local terms energy: -184.997995 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -501.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461340 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.044 local terms energy: -176.098329 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -457.590388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.590388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.941639 (E_RNA) where: Base-Base interactions energy: -295.197 where: short stacking energy: -131.222 Base-Backbone interact. energy: 2.073 local terms energy: -164.817545 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -431.654554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.654554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.210906 (E_RNA) where: Base-Base interactions energy: -285.222 where: short stacking energy: -110.941 Base-Backbone interact. energy: 0.293 local terms energy: -147.281805 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -413.215713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.215713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.657822 (E_RNA) where: Base-Base interactions energy: -271.668 where: short stacking energy: -111.923 Base-Backbone interact. energy: 0.758 local terms energy: -142.748284 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -411.327103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.327103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.708574 (E_RNA) where: Base-Base interactions energy: -252.916 where: short stacking energy: -99.944 Base-Backbone interact. energy: 0.174 local terms energy: -158.966805 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -412.610714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.610714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.124903 (E_RNA) where: Base-Base interactions energy: -275.372 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.119 local terms energy: -137.633204 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -642.922211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.922211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.662013 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -179.106 Base-Backbone interact. energy: -0.903 local terms energy: -210.043949 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -611.134932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.717281 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -173.821 Base-Backbone interact. energy: 0.149 local terms energy: -203.023404 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -575.834050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858261 (E_RNA) where: Base-Base interactions energy: -371.456 where: short stacking energy: -166.384 Base-Backbone interact. energy: -1.489 local terms energy: -204.913748 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -554.992410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072699 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -155.367 Base-Backbone interact. energy: -1.597 local terms energy: -183.642497 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -525.295160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860999 (E_RNA) where: Base-Base interactions energy: -350.244 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.476 local terms energy: -175.140501 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -470.392397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.392397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956891 (E_RNA) where: Base-Base interactions energy: -308.894 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.201 local terms energy: -161.862056 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -436.056749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.056749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.697543 (E_RNA) where: Base-Base interactions energy: -289.168 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.435 local terms energy: -147.094464 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -440.012381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.012381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.352051 (E_RNA) where: Base-Base interactions energy: -302.861 where: short stacking energy: -115.858 Base-Backbone interact. energy: -1.096 local terms energy: -136.395239 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -388.919235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.919235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.345651 (E_RNA) where: Base-Base interactions energy: -260.151 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.918 local terms energy: -128.277405 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -416.503494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.503494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.904429 (E_RNA) where: Base-Base interactions energy: -272.569 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.368 local terms energy: -143.967210 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -648.123914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.123914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.417125 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -179.611 Base-Backbone interact. energy: -0.822 local terms energy: -205.254732 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -635.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.662179 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.851 local terms energy: -202.666069 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -602.202193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826362 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.941 local terms energy: -208.143275 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -542.068917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.261000 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.496 local terms energy: -181.097007 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -529.874029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.874029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388728 (E_RNA) where: Base-Base interactions energy: -353.365 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.760 local terms energy: -176.263204 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -509.260682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.260682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793566 (E_RNA) where: Base-Base interactions energy: -329.494 where: short stacking energy: -119.131 Base-Backbone interact. energy: 0.600 local terms energy: -180.899343 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -432.258027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.258027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.701508 (E_RNA) where: Base-Base interactions energy: -281.147 where: short stacking energy: -110.755 Base-Backbone interact. energy: 2.911 local terms energy: -154.464551 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -405.731205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.731205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.702642 (E_RNA) where: Base-Base interactions energy: -274.455 where: short stacking energy: -104.754 Base-Backbone interact. energy: 2.378 local terms energy: -134.625077 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -413.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.490987 (E_RNA) where: Base-Base interactions energy: -269.415 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.463 local terms energy: -144.612989 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -395.777608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.777608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.730513 (E_RNA) where: Base-Base interactions energy: -254.208 where: short stacking energy: -108.501 Base-Backbone interact. energy: 0.590 local terms energy: -146.112546 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -655.407777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.407777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.111486 (E_RNA) where: Base-Base interactions energy: -457.550 where: short stacking energy: -195.892 Base-Backbone interact. energy: -0.399 local terms energy: -198.161595 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -628.596867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.596867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.211523 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.420 local terms energy: -206.522702 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -576.508600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.508600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645622 (E_RNA) where: Base-Base interactions energy: -385.942 where: short stacking energy: -172.374 Base-Backbone interact. energy: 0.588 local terms energy: -193.291371 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -534.219679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.219679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308356 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.612 local terms energy: -179.101532 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -507.214369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.214369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.414347 (E_RNA) where: Base-Base interactions energy: -348.376 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.586 local terms energy: -158.451888 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -465.147390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.147390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.349227 (E_RNA) where: Base-Base interactions energy: -304.861 where: short stacking energy: -124.885 Base-Backbone interact. energy: -0.218 local terms energy: -161.270636 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -461.851902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.851902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.272124 (E_RNA) where: Base-Base interactions energy: -292.192 where: short stacking energy: -129.176 Base-Backbone interact. energy: 0.281 local terms energy: -170.360300 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -423.718119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.718119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.955462 (E_RNA) where: Base-Base interactions energy: -262.926 where: short stacking energy: -113.114 Base-Backbone interact. energy: 1.061 local terms energy: -162.090455 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -430.329011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.329011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.984153 (E_RNA) where: Base-Base interactions energy: -270.621 where: short stacking energy: -108.386 Base-Backbone interact. energy: -0.923 local terms energy: -159.439313 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -390.942548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.942548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.999556 (E_RNA) where: Base-Base interactions energy: -247.584 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.463 local terms energy: -143.952554 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -658.754710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.754710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.173784 (E_RNA) where: Base-Base interactions energy: -450.413 where: short stacking energy: -192.591 Base-Backbone interact. energy: 0.668 local terms energy: -209.428175 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -639.336943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.336943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.391891 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -180.952 Base-Backbone interact. energy: -0.361 local terms energy: -217.137628 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -576.065629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863668 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -161.040 Base-Backbone interact. energy: 1.139 local terms energy: -202.214454 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -556.085510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.085510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428594 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.459 local terms energy: -171.115125 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -515.376513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.746194 (E_RNA) where: Base-Base interactions energy: -355.589 where: short stacking energy: -145.040 Base-Backbone interact. energy: -1.010 local terms energy: -159.146777 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -462.409079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.409079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.051929 (E_RNA) where: Base-Base interactions energy: -307.325 where: short stacking energy: -133.115 Base-Backbone interact. energy: -1.007 local terms energy: -154.720321 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -445.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.452800 (E_RNA) where: Base-Base interactions energy: -292.501 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.283 local terms energy: -153.668945 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -462.478075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.478075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.809782 (E_RNA) where: Base-Base interactions energy: -291.142 where: short stacking energy: -128.391 Base-Backbone interact. energy: 0.346 local terms energy: -172.014110 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -417.967094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.967094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.295017 (E_RNA) where: Base-Base interactions energy: -261.004 where: short stacking energy: -118.134 Base-Backbone interact. energy: -0.635 local terms energy: -156.655940 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -383.209102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.209102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.596042 (E_RNA) where: Base-Base interactions energy: -256.319 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.359 local terms energy: -126.917904 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -666.340699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.340699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.051179 (E_RNA) where: Base-Base interactions energy: -451.463 where: short stacking energy: -195.070 Base-Backbone interact. energy: -0.863 local terms energy: -214.724501 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -637.096071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.096071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.341340 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -182.834 Base-Backbone interact. energy: -0.673 local terms energy: -204.526160 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -552.655931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852214 (E_RNA) where: Base-Base interactions energy: -360.775 where: short stacking energy: -153.170 Base-Backbone interact. energy: -1.425 local terms energy: -190.652353 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -560.965088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938747 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.480 local terms energy: -182.314897 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -498.634415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.634415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015892 (E_RNA) where: Base-Base interactions energy: -310.608 where: short stacking energy: -140.821 Base-Backbone interact. energy: -2.859 local terms energy: -185.549258 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -510.000296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.273927 (E_RNA) where: Base-Base interactions energy: -333.738 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.094 local terms energy: -176.441629 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -448.632866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.632866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.771746 (E_RNA) where: Base-Base interactions energy: -302.616 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.520 local terms energy: -145.635342 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -422.758488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.758488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.473006 (E_RNA) where: Base-Base interactions energy: -269.302 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.264 local terms energy: -153.906374 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -409.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.812970 (E_RNA) where: Base-Base interactions energy: -271.656 where: short stacking energy: -99.270 Base-Backbone interact. energy: -1.134 local terms energy: -137.023050 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -412.842422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.842422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.729730 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -108.237 Base-Backbone interact. energy: -0.455 local terms energy: -153.138024 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -652.687327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.687327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.831176 (E_RNA) where: Base-Base interactions energy: -442.626 where: short stacking energy: -183.111 Base-Backbone interact. energy: -0.343 local terms energy: -209.862327 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -621.775038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.775038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.233505 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.869 local terms energy: -195.450885 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -546.883375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099407 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -161.200 Base-Backbone interact. energy: 1.007 local terms energy: -175.120862 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -559.168243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392988 (E_RNA) where: Base-Base interactions energy: -368.146 where: short stacking energy: -141.136 Base-Backbone interact. energy: -1.799 local terms energy: -190.448578 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -470.724571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.883739 (E_RNA) where: Base-Base interactions energy: -300.330 where: short stacking energy: -130.854 Base-Backbone interact. energy: 0.062 local terms energy: -170.615422 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -481.224804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.224804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.514071 (E_RNA) where: Base-Base interactions energy: -324.113 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.645 local terms energy: -156.756655 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -479.844392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.844392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.144748 (E_RNA) where: Base-Base interactions energy: -329.213 where: short stacking energy: -141.877 Base-Backbone interact. energy: 2.500 local terms energy: -154.431806 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -417.284375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.284375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.879369 (E_RNA) where: Base-Base interactions energy: -275.828 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.488 local terms energy: -141.562854 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -388.438051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.970334 (E_RNA) where: Base-Base interactions energy: -238.616 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.913 local terms energy: -149.441317 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -397.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.972110 (E_RNA) where: Base-Base interactions energy: -245.056 where: short stacking energy: -103.532 Base-Backbone interact. energy: 0.242 local terms energy: -153.158498 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -642.464529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.464529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.830596 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.652 local terms energy: -203.409304 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -57.656 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -617.925440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.925440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.356035 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -183.242 Base-Backbone interact. energy: -0.923 local terms energy: -195.970444 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -575.270921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248046 (E_RNA) where: Base-Base interactions energy: -383.237 where: short stacking energy: -155.546 Base-Backbone interact. energy: 1.174 local terms energy: -195.184481 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -533.261208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.261208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.963325 (E_RNA) where: Base-Base interactions energy: -362.356 where: short stacking energy: -149.494 Base-Backbone interact. energy: -1.018 local terms energy: -170.588887 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -513.341597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.341597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.579036 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.775 local terms energy: -175.267734 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -446.136336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.136336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.390893 (E_RNA) where: Base-Base interactions energy: -284.473 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.689 local terms energy: -162.228691 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -498.677824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.581987 (E_RNA) where: Base-Base interactions energy: -345.135 where: short stacking energy: -146.528 Base-Backbone interact. energy: 1.355 local terms energy: -155.801562 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -416.555785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.555785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.245865 (E_RNA) where: Base-Base interactions energy: -265.293 where: short stacking energy: -105.878 Base-Backbone interact. energy: 1.345 local terms energy: -153.297583 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -410.613266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.613266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.916107 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -116.201 Base-Backbone interact. energy: 0.981 local terms energy: -155.614697 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -397.766551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.766551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.130338 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -111.244 Base-Backbone interact. energy: -1.568 local terms energy: -144.177427 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -642.568638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.568638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.979679 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -179.421 Base-Backbone interact. energy: -0.857 local terms energy: -205.258914 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -53.742 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -605.674388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.353250 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.140 local terms energy: -198.974641 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -584.260149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.398396 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -174.186 Base-Backbone interact. energy: -1.378 local terms energy: -184.324082 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -551.909887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.909887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040170 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -153.723 Base-Backbone interact. energy: -1.925 local terms energy: -173.737904 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -515.682608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.682608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.367468 (E_RNA) where: Base-Base interactions energy: -356.102 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.995 local terms energy: -159.270170 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -490.209890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.209890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.139047 (E_RNA) where: Base-Base interactions energy: -308.580 where: short stacking energy: -133.133 Base-Backbone interact. energy: -2.779 local terms energy: -179.779913 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -484.193680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313085 (E_RNA) where: Base-Base interactions energy: -325.407 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.516 local terms energy: -158.389795 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -439.980824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.980824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.240507 (E_RNA) where: Base-Base interactions energy: -292.766 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.119 local terms energy: -147.355650 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -421.569553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.569553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.195806 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -114.719 Base-Backbone interact. energy: 1.575 local terms energy: -153.638133 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -368.048078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.048078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.050882 (E_RNA) where: Base-Base interactions energy: -226.755 where: short stacking energy: -100.551 Base-Backbone interact. energy: -0.356 local terms energy: -150.940704 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -626.819209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.819209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.219637 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -178.638 Base-Backbone interact. energy: 1.798 local terms energy: -209.521249 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -628.462413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.462413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.752438 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -177.463 Base-Backbone interact. energy: -0.704 local terms energy: -194.290425 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -561.344177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.851605 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -154.817 Base-Backbone interact. energy: -1.356 local terms energy: -178.669843 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -534.871276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.871276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453860 (E_RNA) where: Base-Base interactions energy: -359.526 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.423 local terms energy: -175.504455 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -485.683843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.683843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.131770 (E_RNA) where: Base-Base interactions energy: -314.840 where: short stacking energy: -123.502 Base-Backbone interact. energy: 0.410 local terms energy: -171.702158 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -484.315789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.315789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.442779 (E_RNA) where: Base-Base interactions energy: -331.711 where: short stacking energy: -131.484 Base-Backbone interact. energy: -1.521 local terms energy: -151.211047 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -494.012420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.012420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.294505 (E_RNA) where: Base-Base interactions energy: -334.214 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.208 local terms energy: -160.872793 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -423.724152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.724152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.281032 (E_RNA) where: Base-Base interactions energy: -277.300 where: short stacking energy: -111.010 Base-Backbone interact. energy: 0.145 local terms energy: -147.126559 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -411.894089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.894089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.246745 (E_RNA) where: Base-Base interactions energy: -253.351 where: short stacking energy: -101.672 Base-Backbone interact. energy: 2.750 local terms energy: -161.646593 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -382.226025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.770494 (E_RNA) where: Base-Base interactions energy: -245.362 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.365 local terms energy: -137.043489 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -638.405511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.405511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008120 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -180.979 Base-Backbone interact. energy: -0.997 local terms energy: -199.920840 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -611.081148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.768865 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -174.413 Base-Backbone interact. energy: -1.246 local terms energy: -201.596313 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -567.300783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742787 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.695 local terms energy: -195.954628 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -562.420802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984577 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.430 local terms energy: -189.027965 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -490.179887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.179887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392023 (E_RNA) where: Base-Base interactions energy: -328.969 where: short stacking energy: -137.779 Base-Backbone interact. energy: 2.211 local terms energy: -163.633952 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -502.892101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274388 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.186 local terms energy: -184.161311 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -484.416258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.416258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.159853 (E_RNA) where: Base-Base interactions energy: -322.984 where: short stacking energy: -127.814 Base-Backbone interact. energy: -1.036 local terms energy: -161.139932 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -424.786026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.786026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.069788 (E_RNA) where: Base-Base interactions energy: -278.014 where: short stacking energy: -112.178 Base-Backbone interact. energy: -0.469 local terms energy: -146.586788 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -404.711009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.711009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303702 (E_RNA) where: Base-Base interactions energy: -278.744 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.524 local terms energy: -126.035934 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -412.375642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.375642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.518329 (E_RNA) where: Base-Base interactions energy: -254.782 where: short stacking energy: -112.670 Base-Backbone interact. energy: 0.670 local terms energy: -159.406578 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -635.824393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.824393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.096102 (E_RNA) where: Base-Base interactions energy: -451.274 where: short stacking energy: -178.166 Base-Backbone interact. energy: -0.321 local terms energy: -184.500319 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -618.386849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.386849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.880449 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.885 local terms energy: -202.904277 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -562.398252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859613 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.922 local terms energy: -190.727260 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -548.665206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.802744 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -152.252 Base-Backbone interact. energy: -1.696 local terms energy: -179.711585 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -503.857262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.658141 (E_RNA) where: Base-Base interactions energy: -327.114 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.587 local terms energy: -176.956390 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -474.443322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267322 (E_RNA) where: Base-Base interactions energy: -321.967 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.580 local terms energy: -152.719525 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -441.646131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.646131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.374558 (E_RNA) where: Base-Base interactions energy: -285.664 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.646 local terms energy: -156.064830 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -442.311183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.311183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.934790 (E_RNA) where: Base-Base interactions energy: -295.375 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.706 local terms energy: -146.853188 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -410.868470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.868470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.652114 (E_RNA) where: Base-Base interactions energy: -277.802 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.659 local terms energy: -133.191162 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -381.824566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.824566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.902642 (E_RNA) where: Base-Base interactions energy: -260.529 where: short stacking energy: -102.241 Base-Backbone interact. energy: 0.384 local terms energy: -122.757780 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -638.446929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.446929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.922622 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -183.417 Base-Backbone interact. energy: 0.600 local terms energy: -211.348051 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -624.249011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.249011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.644055 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -170.474 Base-Backbone interact. energy: 0.824 local terms energy: -207.418138 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -565.314350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.668924 (E_RNA) where: Base-Base interactions energy: -373.220 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.110 local terms energy: -192.338232 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -528.194749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.194749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941830 (E_RNA) where: Base-Base interactions energy: -346.149 where: short stacking energy: -149.950 Base-Backbone interact. energy: -1.238 local terms energy: -181.555088 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -525.027506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.027506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179463 (E_RNA) where: Base-Base interactions energy: -350.402 where: short stacking energy: -152.290 Base-Backbone interact. energy: 1.294 local terms energy: -177.071331 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -473.464201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.464201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.135987 (E_RNA) where: Base-Base interactions energy: -317.577 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.632 local terms energy: -156.927061 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -444.403597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.403597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792819 (E_RNA) where: Base-Base interactions energy: -286.371 where: short stacking energy: -127.892 Base-Backbone interact. energy: -1.077 local terms energy: -157.345372 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -436.777242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.777242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.214876 (E_RNA) where: Base-Base interactions energy: -288.390 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.405 local terms energy: -148.420323 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -401.358131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.358131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.179309 (E_RNA) where: Base-Base interactions energy: -268.321 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.540 local terms energy: -133.318096 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -378.126203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.126203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489245 (E_RNA) where: Base-Base interactions energy: -258.764 where: short stacking energy: -105.750 Base-Backbone interact. energy: -1.446 local terms energy: -118.279674 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -650.392931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.392931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.051373 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -177.926 Base-Backbone interact. energy: 1.225 local terms energy: -210.775505 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -641.042832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.042832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.190075 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.970 local terms energy: -207.724184 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -578.468791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216961 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -159.472 Base-Backbone interact. energy: 1.141 local terms energy: -185.322454 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -562.238244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.238244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601963 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.380 local terms energy: -182.859763 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -526.664026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.664026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650566 (E_RNA) where: Base-Base interactions energy: -345.845 where: short stacking energy: -131.178 Base-Backbone interact. energy: -1.032 local terms energy: -181.773541 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -476.427873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.427873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.764552 (E_RNA) where: Base-Base interactions energy: -314.127 where: short stacking energy: -153.717 Base-Backbone interact. energy: 1.662 local terms energy: -165.299890 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -447.369200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.369200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.755446 (E_RNA) where: Base-Base interactions energy: -290.625 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.966 local terms energy: -156.164244 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -430.383800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.383800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.021543 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.396 local terms energy: -165.311228 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -406.423299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.423299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.767992 (E_RNA) where: Base-Base interactions energy: -266.503 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.435 local terms energy: -139.830074 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -393.339378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.339378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.744828 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -103.299 Base-Backbone interact. energy: -1.063 local terms energy: -129.188463 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -652.999919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.999919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.934943 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -190.523 Base-Backbone interact. energy: 0.917 local terms energy: -219.667795 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -54.583 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -641.636847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.636847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.791133 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -176.165 Base-Backbone interact. energy: 1.227 local terms energy: -200.567028 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -564.473797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.874267 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -156.435 Base-Backbone interact. energy: 0.034 local terms energy: -169.821603 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -533.511783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.423600 (E_RNA) where: Base-Base interactions energy: -350.645 where: short stacking energy: -152.744 Base-Backbone interact. energy: 0.301 local terms energy: -184.079570 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -515.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.055032 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -135.876 Base-Backbone interact. energy: -2.528 local terms energy: -167.995704 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -473.247074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.247074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.502158 (E_RNA) where: Base-Base interactions energy: -314.752 where: short stacking energy: -123.826 Base-Backbone interact. energy: -0.337 local terms energy: -158.413355 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -454.436273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.436273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.726329 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.577 local terms energy: -173.969730 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -423.427828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.804648 (E_RNA) where: Base-Base interactions energy: -273.831 where: short stacking energy: -128.831 Base-Backbone interact. energy: 2.073 local terms energy: -152.046524 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -429.664190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.664190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.153863 (E_RNA) where: Base-Base interactions energy: -276.589 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.331 local terms energy: -153.234017 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -403.621717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.621717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.479636 (E_RNA) where: Base-Base interactions energy: -263.734 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.730 local terms energy: -140.015707 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -658.433429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.433429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.849773 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -180.713 Base-Backbone interact. energy: -0.702 local terms energy: -214.144980 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -626.319411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.319411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.936317 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -182.953 Base-Backbone interact. energy: -1.159 local terms energy: -201.386118 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -549.654794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.096640 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.421 local terms energy: -181.421406 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -552.810086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.810086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215587 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -151.864 Base-Backbone interact. energy: 5.205 local terms energy: -166.709250 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -519.575650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.575650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002910 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.582 local terms energy: -177.633658 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -490.536201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.536201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.927611 (E_RNA) where: Base-Base interactions energy: -325.314 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.900 local terms energy: -164.714011 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -471.654293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.654293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.063742 (E_RNA) where: Base-Base interactions energy: -300.779 where: short stacking energy: -124.044 Base-Backbone interact. energy: 0.214 local terms energy: -171.498490 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -442.045902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.045902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.405962 (E_RNA) where: Base-Base interactions energy: -296.734 where: short stacking energy: -110.536 Base-Backbone interact. energy: -0.947 local terms energy: -144.724577 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -409.330585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.330585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.119450 (E_RNA) where: Base-Base interactions energy: -269.825 where: short stacking energy: -118.067 Base-Backbone interact. energy: -0.281 local terms energy: -140.013610 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -405.497493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.497493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.704824 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.528 local terms energy: -137.864441 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -649.625279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.625279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.045128 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -180.533 Base-Backbone interact. energy: -1.238 local terms energy: -206.209593 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -638.320501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.320501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.363770 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.362 local terms energy: -210.519645 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -538.985582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.985582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.554729 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -157.079 Base-Backbone interact. energy: -1.232 local terms energy: -178.671106 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -545.800444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.800444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984555 (E_RNA) where: Base-Base interactions energy: -355.206 where: short stacking energy: -157.117 Base-Backbone interact. energy: -1.867 local terms energy: -188.910856 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -525.305807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.470468 (E_RNA) where: Base-Base interactions energy: -344.540 where: short stacking energy: -144.211 Base-Backbone interact. energy: -2.495 local terms energy: -178.435589 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -454.033354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.033354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.495603 (E_RNA) where: Base-Base interactions energy: -294.037 where: short stacking energy: -121.247 Base-Backbone interact. energy: 1.598 local terms energy: -162.056870 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -462.583436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.728117 (E_RNA) where: Base-Base interactions energy: -308.786 where: short stacking energy: -121.423 Base-Backbone interact. energy: -1.087 local terms energy: -152.854905 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -465.531131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.531131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.869288 (E_RNA) where: Base-Base interactions energy: -312.805 where: short stacking energy: -119.292 Base-Backbone interact. energy: -1.365 local terms energy: -151.698676 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -413.152178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.152178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.138232 (E_RNA) where: Base-Base interactions energy: -265.374 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.280 local terms energy: -148.484537 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -414.596943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.596943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.171758 (E_RNA) where: Base-Base interactions energy: -278.261 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.386 local terms energy: -136.524275 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -650.498779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.498779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.592367 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.614 local terms energy: -216.555974 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -636.808759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.808759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.087463 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -183.357 Base-Backbone interact. energy: 0.515 local terms energy: -200.860187 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -552.599174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194459 (E_RNA) where: Base-Base interactions energy: -360.561 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.655 local terms energy: -191.977788 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -518.603941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.603941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.416805 (E_RNA) where: Base-Base interactions energy: -336.255 where: short stacking energy: -136.696 Base-Backbone interact. energy: -0.771 local terms energy: -182.390250 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -468.258616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.258616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.612629 (E_RNA) where: Base-Base interactions energy: -312.332 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.191 local terms energy: -156.089404 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -495.196258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.196258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.957632 (E_RNA) where: Base-Base interactions energy: -326.705 where: short stacking energy: -128.063 Base-Backbone interact. energy: -1.655 local terms energy: -167.597647 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -436.878479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.878479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.279504 (E_RNA) where: Base-Base interactions energy: -289.171 where: short stacking energy: -116.173 Base-Backbone interact. energy: -1.234 local terms energy: -146.875149 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -443.381550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.381550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.597713 (E_RNA) where: Base-Base interactions energy: -281.314 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.790 local terms energy: -162.492973 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -389.463892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.463892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.679703 (E_RNA) where: Base-Base interactions energy: -246.745 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.451 local terms energy: -142.484099 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -387.696556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.770613 (E_RNA) where: Base-Base interactions energy: -250.825 where: short stacking energy: -95.624 Base-Backbone interact. energy: 0.392 local terms energy: -138.337577 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -653.380175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.380175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.913573 (E_RNA) where: Base-Base interactions energy: -447.733 where: short stacking energy: -182.900 Base-Backbone interact. energy: -0.294 local terms energy: -205.886613 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -640.637568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.637568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.938331 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -179.936 Base-Backbone interact. energy: -0.913 local terms energy: -202.390155 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -556.447213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.967091 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.506 local terms energy: -188.306514 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -528.791634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.123370 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -151.067 Base-Backbone interact. energy: 0.736 local terms energy: -174.395996 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -472.221690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.221690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.570396 (E_RNA) where: Base-Base interactions energy: -291.315 where: short stacking energy: -122.419 Base-Backbone interact. energy: 0.306 local terms energy: -181.561649 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -468.046921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.046921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252278 (E_RNA) where: Base-Base interactions energy: -295.002 where: short stacking energy: -126.737 Base-Backbone interact. energy: 1.844 local terms energy: -176.094605 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -457.990560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.990560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.355008 (E_RNA) where: Base-Base interactions energy: -306.118 where: short stacking energy: -133.566 Base-Backbone interact. energy: 4.523 local terms energy: -156.760351 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -440.874726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.874726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.502879 (E_RNA) where: Base-Base interactions energy: -291.836 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.876 local terms energy: -148.790863 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -396.578832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.578832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.727632 (E_RNA) where: Base-Base interactions energy: -266.992 where: short stacking energy: -96.328 Base-Backbone interact. energy: -1.511 local terms energy: -128.225264 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -397.317383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.317383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.111993 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -98.676 Base-Backbone interact. energy: -0.692 local terms energy: -142.718426 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -653.397450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.397450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.908909 (E_RNA) where: Base-Base interactions energy: -446.197 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.389 local terms energy: -207.322839 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -641.061006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.061006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.286982 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.055 local terms energy: -196.616610 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -587.456625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853757 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.618 local terms energy: -200.257373 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -563.945133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.945133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325438 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.887 local terms energy: -178.027882 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -469.949838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294766 (E_RNA) where: Base-Base interactions energy: -318.009 where: short stacking energy: -125.827 Base-Backbone interact. energy: -0.852 local terms energy: -152.433511 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -459.532372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.532372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.863498 (E_RNA) where: Base-Base interactions energy: -304.654 where: short stacking energy: -118.270 Base-Backbone interact. energy: -0.878 local terms energy: -154.331924 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -459.115355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.115355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.156435 (E_RNA) where: Base-Base interactions energy: -296.394 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.700 local terms energy: -163.062884 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -469.515455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.515455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112016 (E_RNA) where: Base-Base interactions energy: -315.851 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.703 local terms energy: -153.557932 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -413.158975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.158975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.664101 (E_RNA) where: Base-Base interactions energy: -267.122 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.382 local terms energy: -146.159626 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -409.063885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.063885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.053165 (E_RNA) where: Base-Base interactions energy: -269.107 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.339 local terms energy: -140.606694 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -660.829823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.829823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.061085 (E_RNA) where: Base-Base interactions energy: -457.147 where: short stacking energy: -186.823 Base-Backbone interact. energy: -0.759 local terms energy: -203.154698 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -654.548640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.548640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.397240 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -179.689 Base-Backbone interact. energy: -0.649 local terms energy: -209.324495 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -582.504258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.504258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823295 (E_RNA) where: Base-Base interactions energy: -382.997 where: short stacking energy: -161.394 Base-Backbone interact. energy: -2.992 local terms energy: -196.834306 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -527.910311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.910311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963544 (E_RNA) where: Base-Base interactions energy: -345.645 where: short stacking energy: -132.944 Base-Backbone interact. energy: 0.902 local terms energy: -183.220608 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -488.540530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.540530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.007720 (E_RNA) where: Base-Base interactions energy: -308.445 where: short stacking energy: -136.001 Base-Backbone interact. energy: -0.616 local terms energy: -179.946966 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -479.307193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.072477 (E_RNA) where: Base-Base interactions energy: -302.508 where: short stacking energy: -121.028 Base-Backbone interact. energy: -0.201 local terms energy: -177.363493 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -450.831120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.831120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.536895 (E_RNA) where: Base-Base interactions energy: -286.945 where: short stacking energy: -128.258 Base-Backbone interact. energy: -1.367 local terms energy: -163.225376 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -440.395288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.395288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.175811 (E_RNA) where: Base-Base interactions energy: -278.342 where: short stacking energy: -125.501 Base-Backbone interact. energy: 1.620 local terms energy: -164.454694 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -429.927212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.927212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.750235 (E_RNA) where: Base-Base interactions energy: -301.882 where: short stacking energy: -116.926 Base-Backbone interact. energy: -1.117 local terms energy: -127.751345 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -388.341794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.341794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.315746 (E_RNA) where: Base-Base interactions energy: -237.478 where: short stacking energy: -111.527 Base-Backbone interact. energy: 0.937 local terms energy: -152.775212 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -661.591967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.591967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.460008 (E_RNA) where: Base-Base interactions energy: -456.143 where: short stacking energy: -178.231 Base-Backbone interact. energy: -0.786 local terms energy: -205.530710 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -636.590654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.590654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.334422 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -177.032 Base-Backbone interact. energy: 3.945 local terms energy: -216.001333 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -551.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851115 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.047 local terms energy: -172.344186 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -557.419741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.419741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.584933 (E_RNA) where: Base-Base interactions energy: -360.823 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.798 local terms energy: -195.963983 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -512.507264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.978149 (E_RNA) where: Base-Base interactions energy: -328.453 where: short stacking energy: -134.446 Base-Backbone interact. energy: 1.502 local terms energy: -186.027277 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -463.641728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.641728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.188633 (E_RNA) where: Base-Base interactions energy: -303.550 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.052 local terms energy: -160.586791 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -443.881095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.881095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.062032 (E_RNA) where: Base-Base interactions energy: -285.964 where: short stacking energy: -132.022 Base-Backbone interact. energy: 1.628 local terms energy: -159.726333 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -408.693540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.693540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.334630 (E_RNA) where: Base-Base interactions energy: -270.706 where: short stacking energy: -95.206 Base-Backbone interact. energy: -0.847 local terms energy: -137.781160 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -392.441545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.441545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.145182 (E_RNA) where: Base-Base interactions energy: -252.086 where: short stacking energy: -101.921 Base-Backbone interact. energy: 0.288 local terms energy: -141.346982 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -387.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.560678 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -102.387 Base-Backbone interact. energy: 1.385 local terms energy: -145.537416 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -658.312534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.312534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.074655 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -184.865 Base-Backbone interact. energy: 1.117 local terms energy: -213.334018 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -55.337 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -644.345372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.345372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.730830 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -180.816 Base-Backbone interact. energy: -0.141 local terms energy: -200.069581 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -546.634784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.634784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.124615 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.442 local terms energy: -170.975218 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -541.185398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.185398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.719292 (E_RNA) where: Base-Base interactions energy: -358.561 where: short stacking energy: -144.054 Base-Backbone interact. energy: 0.938 local terms energy: -184.095658 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -525.572733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.679205 (E_RNA) where: Base-Base interactions energy: -341.554 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.998 local terms energy: -183.126813 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -489.058266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.058266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.777586 (E_RNA) where: Base-Base interactions energy: -325.436 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.101 local terms energy: -164.240463 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -462.836010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.836010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.886210 (E_RNA) where: Base-Base interactions energy: -294.209 where: short stacking energy: -126.716 Base-Backbone interact. energy: -0.444 local terms energy: -169.233870 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -427.527568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.527568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.259736 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -114.676 Base-Backbone interact. energy: -1.047 local terms energy: -148.623582 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -404.540404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.540404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.181327 (E_RNA) where: Base-Base interactions energy: -280.052 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.475 local terms energy: -124.654700 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -376.506509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.506509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.792080 (E_RNA) where: Base-Base interactions energy: -240.683 where: short stacking energy: -91.333 Base-Backbone interact. energy: 0.589 local terms energy: -137.698274 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -641.372684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.372684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.925671 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -178.663 Base-Backbone interact. energy: -0.297 local terms energy: -208.498909 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -630.598129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.598129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.861028 (E_RNA) where: Base-Base interactions energy: -424.676 where: short stacking energy: -178.762 Base-Backbone interact. energy: -0.817 local terms energy: -205.368677 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -559.877337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980427 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.355 local terms energy: -184.283107 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -505.472806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.472806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.820252 (E_RNA) where: Base-Base interactions energy: -325.853 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.786 local terms energy: -179.180609 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -513.778429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.778429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.636373 (E_RNA) where: Base-Base interactions energy: -332.373 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.865 local terms energy: -181.397761 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -465.339273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.339273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.146186 (E_RNA) where: Base-Base interactions energy: -304.000 where: short stacking energy: -124.785 Base-Backbone interact. energy: -2.121 local terms energy: -160.024989 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -446.813052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.813052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.717929 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.749 local terms energy: -171.723170 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -436.354869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.354869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.973760 (E_RNA) where: Base-Base interactions energy: -288.039 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.644 local terms energy: -148.289873 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -413.518273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.518273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.905967 (E_RNA) where: Base-Base interactions energy: -266.186 where: short stacking energy: -109.732 Base-Backbone interact. energy: -1.420 local terms energy: -146.299773 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -378.951916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.951916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645418 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.356 local terms energy: -130.801039 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -644.319953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.319953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.468214 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -169.376 Base-Backbone interact. energy: 0.284 local terms energy: -205.979971 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -584.710323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490883 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -161.477 Base-Backbone interact. energy: 0.018 local terms energy: -196.386920 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -634.222944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.332111 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -187.585 Base-Backbone interact. energy: -0.654 local terms energy: -200.162262 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -517.383786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.383786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.972194 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -147.621 Base-Backbone interact. energy: -2.275 local terms energy: -164.009068 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -516.846637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.216872 (E_RNA) where: Base-Base interactions energy: -339.387 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.701 local terms energy: -177.129023 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -451.802336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.098817 (E_RNA) where: Base-Base interactions energy: -289.413 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.680 local terms energy: -162.005567 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -461.586322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.586322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.064801 (E_RNA) where: Base-Base interactions energy: -303.285 where: short stacking energy: -134.031 Base-Backbone interact. energy: 0.342 local terms energy: -159.121961 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -435.949274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.949274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.504900 (E_RNA) where: Base-Base interactions energy: -278.901 where: short stacking energy: -116.613 Base-Backbone interact. energy: -1.045 local terms energy: -156.559831 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -409.882512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.882512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.479320 (E_RNA) where: Base-Base interactions energy: -258.351 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.879 local terms energy: -151.249180 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -413.548603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.548603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.686583 (E_RNA) where: Base-Base interactions energy: -267.742 where: short stacking energy: -107.923 Base-Backbone interact. energy: 0.437 local terms energy: -149.382334 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -645.054864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.054864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.701817 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -177.035 Base-Backbone interact. energy: -0.652 local terms energy: -208.437062 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -587.394395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529158 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -174.984 Base-Backbone interact. energy: -0.333 local terms energy: -194.525091 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -620.728702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.728702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.289560 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.813 local terms energy: -196.994350 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -499.078325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.078325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494738 (E_RNA) where: Base-Base interactions energy: -318.781 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.581 local terms energy: -180.132420 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -520.103015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.103015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456911 (E_RNA) where: Base-Base interactions energy: -342.995 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.968 local terms energy: -177.494297 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -462.953191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.953191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.030636 (E_RNA) where: Base-Base interactions energy: -295.848 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.287 local terms energy: -166.895291 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -433.130087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.130087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.891568 (E_RNA) where: Base-Base interactions energy: -263.298 where: short stacking energy: -121.444 Base-Backbone interact. energy: 0.146 local terms energy: -170.740249 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -437.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.233575 (E_RNA) where: Base-Base interactions energy: -274.555 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.807 local terms energy: -162.871597 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -404.166576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.166576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.661541 (E_RNA) where: Base-Base interactions energy: -252.035 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.821 local terms energy: -151.805365 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -381.560619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.560619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.827233 (E_RNA) where: Base-Base interactions energy: -255.077 where: short stacking energy: -119.270 Base-Backbone interact. energy: -1.693 local terms energy: -131.058052 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -651.657717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.657717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.879175 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -180.543 Base-Backbone interact. energy: -0.677 local terms energy: -217.606272 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -648.855269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.855269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.252061 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -188.171 Base-Backbone interact. energy: -0.576 local terms energy: -210.456493 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -560.200343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.477640 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -142.769 Base-Backbone interact. energy: -1.028 local terms energy: -186.991972 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -532.639866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.639866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399971 (E_RNA) where: Base-Base interactions energy: -357.437 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.731 local terms energy: -175.231953 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -493.684373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.684373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.543612 (E_RNA) where: Base-Base interactions energy: -316.063 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.762 local terms energy: -177.718620 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -451.936030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.936030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.249106 (E_RNA) where: Base-Base interactions energy: -285.990 where: short stacking energy: -129.047 Base-Backbone interact. energy: -1.586 local terms energy: -164.672982 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -455.291338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.291338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.816143 (E_RNA) where: Base-Base interactions energy: -287.776 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.594 local terms energy: -167.445458 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -388.661105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.661105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.980184 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -101.680 Base-Backbone interact. energy: 0.415 local terms energy: -145.985070 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -414.685242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.685242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.381899 (E_RNA) where: Base-Base interactions energy: -273.134 where: short stacking energy: -112.759 Base-Backbone interact. energy: 1.002 local terms energy: -143.250136 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -348.469573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.469573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.883983 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.659 local terms energy: -129.936290 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -657.029600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.029600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.116648 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -177.135 Base-Backbone interact. energy: -1.446 local terms energy: -215.317677 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -648.329282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.329282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.880788 (E_RNA) where: Base-Base interactions energy: -448.634 where: short stacking energy: -184.589 Base-Backbone interact. energy: -0.347 local terms energy: -199.899098 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -548.503877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.503877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.989710 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.733 local terms energy: -177.860195 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -531.294141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.294141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.875868 (E_RNA) where: Base-Base interactions energy: -364.036 where: short stacking energy: -135.525 Base-Backbone interact. energy: 0.249 local terms energy: -168.088743 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -468.483899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.483899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.849520 (E_RNA) where: Base-Base interactions energy: -308.282 where: short stacking energy: -130.160 Base-Backbone interact. energy: -0.894 local terms energy: -159.673539 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -474.593367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.593367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791649 (E_RNA) where: Base-Base interactions energy: -292.165 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.306 local terms energy: -183.321044 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -451.570019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.570019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.735227 (E_RNA) where: Base-Base interactions energy: -291.266 where: short stacking energy: -133.708 Base-Backbone interact. energy: 0.787 local terms energy: -162.256815 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -421.302683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.302683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.495318 (E_RNA) where: Base-Base interactions energy: -270.874 where: short stacking energy: -111.127 Base-Backbone interact. energy: -0.864 local terms energy: -149.756896 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -397.215001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.215001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.455523 (E_RNA) where: Base-Base interactions energy: -258.501 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.601 local terms energy: -138.353182 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -382.364057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.364057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.167274 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.029 local terms energy: -146.931963 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -657.325277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.325277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.913360 (E_RNA) where: Base-Base interactions energy: -459.078 where: short stacking energy: -186.024 Base-Backbone interact. energy: -0.482 local terms energy: -198.353488 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -634.749975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.749975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.153599 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.427 local terms energy: -203.703026 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -555.273966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.273966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987837 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.899 local terms energy: -192.758098 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -583.493608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921625 (E_RNA) where: Base-Base interactions energy: -386.820 where: short stacking energy: -169.806 Base-Backbone interact. energy: 0.201 local terms energy: -197.302219 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -484.672809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.672809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.894356 (E_RNA) where: Base-Base interactions energy: -308.106 where: short stacking energy: -133.898 Base-Backbone interact. energy: 2.798 local terms energy: -179.586314 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -469.253490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.253490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.410557 (E_RNA) where: Base-Base interactions energy: -292.802 where: short stacking energy: -133.953 Base-Backbone interact. energy: 1.290 local terms energy: -177.898193 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -444.756884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.756884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.296776 (E_RNA) where: Base-Base interactions energy: -284.021 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.685 local terms energy: -160.590816 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -452.651407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.651407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.530155 (E_RNA) where: Base-Base interactions energy: -292.569 where: short stacking energy: -125.565 Base-Backbone interact. energy: -1.099 local terms energy: -159.862715 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -409.703975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.703975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.885113 (E_RNA) where: Base-Base interactions energy: -259.296 where: short stacking energy: -103.601 Base-Backbone interact. energy: 1.170 local terms energy: -151.759518 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -418.552471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.552471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.925641 (E_RNA) where: Base-Base interactions energy: -268.351 where: short stacking energy: -107.598 Base-Backbone interact. energy: -0.845 local terms energy: -149.729262 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -645.423820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.423820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.937600 (E_RNA) where: Base-Base interactions energy: -445.449 where: short stacking energy: -175.233 Base-Backbone interact. energy: 0.006 local terms energy: -200.494617 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -633.840737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.840737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.632049 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.589 local terms energy: -207.634998 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -566.772695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828647 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -162.039 Base-Backbone interact. energy: 0.678 local terms energy: -186.609361 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -544.025623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.596395 (E_RNA) where: Base-Base interactions energy: -357.147 where: short stacking energy: -158.341 Base-Backbone interact. energy: 1.462 local terms energy: -188.910642 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -477.441721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.441721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.051971 (E_RNA) where: Base-Base interactions energy: -297.541 where: short stacking energy: -125.851 Base-Backbone interact. energy: -0.099 local terms energy: -180.412496 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -468.210559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594423 (E_RNA) where: Base-Base interactions energy: -293.214 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.499 local terms energy: -174.881290 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -449.515438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.515438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.987298 (E_RNA) where: Base-Base interactions energy: -285.893 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.558 local terms energy: -163.536314 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -443.485533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.485533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.690782 (E_RNA) where: Base-Base interactions energy: -274.798 where: short stacking energy: -110.156 Base-Backbone interact. energy: 0.844 local terms energy: -169.736552 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -433.725454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.725454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.114193 (E_RNA) where: Base-Base interactions energy: -282.776 where: short stacking energy: -127.743 Base-Backbone interact. energy: 1.493 local terms energy: -155.830429 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -403.937895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.937895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.457415 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.705 local terms energy: -144.436368 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -646.674796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.674796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.125720 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -181.004 Base-Backbone interact. energy: -0.827 local terms energy: -205.388801 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -642.012762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.012762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.602752 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -184.238 Base-Backbone interact. energy: -0.730 local terms energy: -203.003768 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -566.623047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565785 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.860 local terms energy: -176.809331 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -538.754396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305269 (E_RNA) where: Base-Base interactions energy: -349.636 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.840 local terms energy: -188.829329 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -466.656491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.656491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.108205 (E_RNA) where: Base-Base interactions energy: -300.785 where: short stacking energy: -136.459 Base-Backbone interact. energy: 0.363 local terms energy: -166.686798 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -442.740243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.740243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.016563 (E_RNA) where: Base-Base interactions energy: -298.546 where: short stacking energy: -117.435 Base-Backbone interact. energy: -0.253 local terms energy: -144.217359 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -443.404352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.404352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.759276 (E_RNA) where: Base-Base interactions energy: -287.111 where: short stacking energy: -118.079 Base-Backbone interact. energy: -0.328 local terms energy: -156.320271 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -420.280170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.280170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.597279 (E_RNA) where: Base-Base interactions energy: -274.734 where: short stacking energy: -110.022 Base-Backbone interact. energy: -0.715 local terms energy: -145.147671 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -429.418872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.418872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.931741 (E_RNA) where: Base-Base interactions energy: -283.566 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.654 local terms energy: -145.711388 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -386.932117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.932117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.493535 (E_RNA) where: Base-Base interactions energy: -245.379 where: short stacking energy: -99.758 Base-Backbone interact. energy: 1.045 local terms energy: -143.159439 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -649.442104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.442104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.293844 (E_RNA) where: Base-Base interactions energy: -448.514 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.588 local terms energy: -201.191846 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -647.512517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.512517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.875510 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -192.934 Base-Backbone interact. energy: -0.938 local terms energy: -207.741843 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -563.052150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177577 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.047 local terms energy: -194.207011 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -533.261099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.261099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.504740 (E_RNA) where: Base-Base interactions energy: -368.039 where: short stacking energy: -143.068 Base-Backbone interact. energy: 0.036 local terms energy: -166.501404 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -465.111999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.111999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.320750 (E_RNA) where: Base-Base interactions energy: -296.477 where: short stacking energy: -123.333 Base-Backbone interact. energy: -0.375 local terms energy: -168.468949 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -470.092675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.092675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.958451 (E_RNA) where: Base-Base interactions energy: -319.986 where: short stacking energy: -132.868 Base-Backbone interact. energy: 0.731 local terms energy: -151.703352 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -420.300946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.300946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.932622 (E_RNA) where: Base-Base interactions energy: -265.019 where: short stacking energy: -102.419 Base-Backbone interact. energy: 0.623 local terms energy: -156.536239 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -411.391003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.391003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.629750 (E_RNA) where: Base-Base interactions energy: -264.905 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.472 local terms energy: -146.252075 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -424.229209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.229209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.868834 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -117.832 Base-Backbone interact. energy: 2.473 local terms energy: -162.233051 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -384.604967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.604967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.964643 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.662 local terms energy: -114.084415 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -642.333639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.333639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.279121 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.329 local terms energy: -212.446628 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -627.094431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.094431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.137741 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -183.185 Base-Backbone interact. energy: -0.489 local terms energy: -207.952334 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -568.674991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401259 (E_RNA) where: Base-Base interactions energy: -361.000 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.218 local terms energy: -208.182550 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -522.416365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.416365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431046 (E_RNA) where: Base-Base interactions energy: -342.195 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.583 local terms energy: -180.653089 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -477.329428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.329428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.850844 (E_RNA) where: Base-Base interactions energy: -307.281 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.158 local terms energy: -170.411704 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -461.529435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.529435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160929 (E_RNA) where: Base-Base interactions energy: -296.917 where: short stacking energy: -135.952 Base-Backbone interact. energy: -1.625 local terms energy: -163.618905 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -453.088597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.088597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.638008 (E_RNA) where: Base-Base interactions energy: -292.097 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.672 local terms energy: -160.868998 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -435.582678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.582678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.118232 (E_RNA) where: Base-Base interactions energy: -281.390 where: short stacking energy: -124.875 Base-Backbone interact. energy: 3.949 local terms energy: -158.677792 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -399.718392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.718392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.315608 (E_RNA) where: Base-Base interactions energy: -259.849 where: short stacking energy: -103.393 Base-Backbone interact. energy: 1.704 local terms energy: -143.171094 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -398.645261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.645261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.168783 (E_RNA) where: Base-Base interactions energy: -267.956 where: short stacking energy: -110.165 Base-Backbone interact. energy: -1.581 local terms energy: -129.632122 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -647.222179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.222179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.405803 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -187.638 Base-Backbone interact. energy: -0.669 local terms energy: -216.665293 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -629.402134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.402134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.560494 (E_RNA) where: Base-Base interactions energy: -410.485 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.418 local terms energy: -218.657281 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -569.007239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.007239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778720 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -154.549 Base-Backbone interact. energy: 0.805 local terms energy: -188.453071 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -519.078223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.078223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.601717 (E_RNA) where: Base-Base interactions energy: -342.210 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.873 local terms energy: -176.519253 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -495.205440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.205440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.567522 (E_RNA) where: Base-Base interactions energy: -316.521 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.476 local terms energy: -179.570526 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -465.665145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.665145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.058654 (E_RNA) where: Base-Base interactions energy: -302.299 where: short stacking energy: -127.754 Base-Backbone interact. energy: -0.841 local terms energy: -162.918738 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -453.902481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.902481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.958571 (E_RNA) where: Base-Base interactions energy: -291.179 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.308 local terms energy: -163.471519 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -449.912554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.912554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.931453 (E_RNA) where: Base-Base interactions energy: -289.127 where: short stacking energy: -130.331 Base-Backbone interact. energy: -1.001 local terms energy: -160.803798 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -420.051589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.051589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.453312 (E_RNA) where: Base-Base interactions energy: -263.157 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.455 local terms energy: -156.841276 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -399.726821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.726821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.359595 (E_RNA) where: Base-Base interactions energy: -264.057 where: short stacking energy: -118.159 Base-Backbone interact. energy: -0.754 local terms energy: -135.548090 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -649.589511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.589511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.263665 (E_RNA) where: Base-Base interactions energy: -447.116 where: short stacking energy: -182.823 Base-Backbone interact. energy: -1.138 local terms energy: -202.010053 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -626.977388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.977388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.124832 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -161.043 Base-Backbone interact. energy: -2.679 local terms energy: -208.667257 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -564.905480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.645419 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.440 local terms energy: -197.723338 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -505.822221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.822221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800395 (E_RNA) where: Base-Base interactions energy: -317.725 where: short stacking energy: -140.750 Base-Backbone interact. energy: -1.375 local terms energy: -187.700571 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -508.597675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.597675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.029720 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.484 local terms energy: -177.929463 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -475.569415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.569415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.906797 (E_RNA) where: Base-Base interactions energy: -316.558 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.904 local terms energy: -158.444414 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -440.156471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.156471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.457673 (E_RNA) where: Base-Base interactions energy: -277.028 where: short stacking energy: -122.069 Base-Backbone interact. energy: 0.917 local terms energy: -164.347197 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -436.729027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.729027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.498034 (E_RNA) where: Base-Base interactions energy: -279.795 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.498 local terms energy: -157.205207 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -406.535421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.535421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.103623 (E_RNA) where: Base-Base interactions energy: -261.073 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.484 local terms energy: -145.546863 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -385.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553164 (E_RNA) where: Base-Base interactions energy: -248.878 where: short stacking energy: -113.302 Base-Backbone interact. energy: -1.018 local terms energy: -135.656786 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -651.077322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.077322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.447790 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -183.951 Base-Backbone interact. energy: -0.950 local terms energy: -205.248360 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -638.551928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.551928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.114238 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.566 local terms energy: -206.826441 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -556.784078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807828 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.246 local terms energy: -186.210320 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -506.075515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.075515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.382827 (E_RNA) where: Base-Base interactions energy: -335.627 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.003 local terms energy: -170.752733 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -518.791376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.791376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541153 (E_RNA) where: Base-Base interactions energy: -335.326 where: short stacking energy: -140.812 Base-Backbone interact. energy: 0.864 local terms energy: -185.079114 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -474.787799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.787799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.916858 (E_RNA) where: Base-Base interactions energy: -304.384 where: short stacking energy: -128.535 Base-Backbone interact. energy: 0.413 local terms energy: -171.945680 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -428.748713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.748713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.532978 (E_RNA) where: Base-Base interactions energy: -272.650 where: short stacking energy: -115.134 Base-Backbone interact. energy: -1.638 local terms energy: -155.245112 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -424.122094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.122094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.753004 (E_RNA) where: Base-Base interactions energy: -271.322 where: short stacking energy: -114.071 Base-Backbone interact. energy: -1.478 local terms energy: -151.953021 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -391.575031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.575031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175812 (E_RNA) where: Base-Base interactions energy: -265.723 where: short stacking energy: -106.531 Base-Backbone interact. energy: 1.504 local terms energy: -127.956373 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -381.551451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.551451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.257629 (E_RNA) where: Base-Base interactions energy: -263.282 where: short stacking energy: -110.061 Base-Backbone interact. energy: 2.532 local terms energy: -121.507728 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -659.192679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.192679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.654183 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -184.883 Base-Backbone interact. energy: -0.177 local terms energy: -213.505193 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -622.585682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.585682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.489457 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -170.998 Base-Backbone interact. energy: 0.357 local terms energy: -197.782556 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -566.071588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.071588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790749 (E_RNA) where: Base-Base interactions energy: -378.327 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.431 local terms energy: -188.032876 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -539.998796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.998796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493791 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.635 local terms energy: -175.225216 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -489.382086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.382086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.896550 (E_RNA) where: Base-Base interactions energy: -321.089 where: short stacking energy: -129.324 Base-Backbone interact. energy: -3.149 local terms energy: -165.658316 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -458.960442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.428391 (E_RNA) where: Base-Base interactions energy: -295.930 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.304 local terms energy: -164.194435 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -457.373221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.373221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.535842 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.860 local terms energy: -156.962458 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -415.864208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.864208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.174854 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.428 local terms energy: -145.614237 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -396.473923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.473923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.228136 (E_RNA) where: Base-Base interactions energy: -247.447 where: short stacking energy: -98.166 Base-Backbone interact. energy: 2.540 local terms energy: -152.321177 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -394.539619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.539619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.110640 (E_RNA) where: Base-Base interactions energy: -243.386 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.663 local terms energy: -151.062088 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -659.201636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.311845 (E_RNA) where: Base-Base interactions energy: -452.275 where: short stacking energy: -181.116 Base-Backbone interact. energy: -0.851 local terms energy: -206.186425 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -646.453210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.453210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.492961 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -184.743 Base-Backbone interact. energy: -0.311 local terms energy: -205.932305 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -568.270915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.270915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572397 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -157.193 Base-Backbone interact. energy: -1.408 local terms energy: -182.886755 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -537.993270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.993270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967558 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.368 local terms energy: -163.849532 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -474.860580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.860580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.714261 (E_RNA) where: Base-Base interactions energy: -304.397 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.865 local terms energy: -170.452440 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -473.780714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.780714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.048656 (E_RNA) where: Base-Base interactions energy: -313.470 where: short stacking energy: -128.341 Base-Backbone interact. energy: 0.277 local terms energy: -160.855466 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -436.248499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.248499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.624547 (E_RNA) where: Base-Base interactions energy: -300.938 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.664 local terms energy: -135.022113 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -426.278355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.278355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.928382 (E_RNA) where: Base-Base interactions energy: -275.046 where: short stacking energy: -113.590 Base-Backbone interact. energy: -0.664 local terms energy: -151.217658 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -411.341209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.341209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.925155 (E_RNA) where: Base-Base interactions energy: -252.051 where: short stacking energy: -100.168 Base-Backbone interact. energy: 0.998 local terms energy: -160.872504 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -392.737027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.737027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.170207 (E_RNA) where: Base-Base interactions energy: -257.171 where: short stacking energy: -107.533 Base-Backbone interact. energy: 1.951 local terms energy: -137.950471 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -651.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.487365 (E_RNA) where: Base-Base interactions energy: -446.649 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.334 local terms energy: -204.504283 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -654.139108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.139108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.834911 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -180.706 Base-Backbone interact. energy: 0.178 local terms energy: -208.414917 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -556.371768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527179 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -157.667 Base-Backbone interact. energy: 0.204 local terms energy: -188.934490 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -533.949017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436347 (E_RNA) where: Base-Base interactions energy: -359.273 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.375 local terms energy: -174.788360 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -487.569822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.569822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.221136 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.390 local terms energy: -184.846701 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -473.410435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.410435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.861693 (E_RNA) where: Base-Base interactions energy: -312.418 where: short stacking energy: -137.670 Base-Backbone interact. energy: 0.307 local terms energy: -161.750814 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -440.012650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.012650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.187730 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -105.811 Base-Backbone interact. energy: -1.064 local terms energy: -159.124501 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -421.446145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.446145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.643310 (E_RNA) where: Base-Base interactions energy: -279.899 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.236 local terms energy: -141.508254 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -400.042733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.042733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.851712 (E_RNA) where: Base-Base interactions energy: -272.473 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.620 local terms energy: -127.758972 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -383.734737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.734737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.882945 (E_RNA) where: Base-Base interactions energy: -251.396 where: short stacking energy: -94.463 Base-Backbone interact. energy: 2.891 local terms energy: -136.378342 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -664.346401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.346401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.933489 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -180.471 Base-Backbone interact. energy: -0.794 local terms energy: -220.543781 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -644.760312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.760312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.940793 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.582 local terms energy: -207.695248 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -56.789 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -555.056440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383768 (E_RNA) where: Base-Base interactions energy: -349.989 where: short stacking energy: -150.307 Base-Backbone interact. energy: -1.177 local terms energy: -204.217691 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -557.581104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083556 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -167.907 Base-Backbone interact. energy: 0.544 local terms energy: -177.369452 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -507.883575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.883575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.454216 (E_RNA) where: Base-Base interactions energy: -333.339 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.469 local terms energy: -174.646331 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -465.647410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.647410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.820920 (E_RNA) where: Base-Base interactions energy: -289.335 where: short stacking energy: -106.641 Base-Backbone interact. energy: 0.458 local terms energy: -176.944730 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -451.719271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.719271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792263 (E_RNA) where: Base-Base interactions energy: -300.152 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.751 local terms energy: -151.890140 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -442.125260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.451236 (E_RNA) where: Base-Base interactions energy: -285.802 where: short stacking energy: -130.999 Base-Backbone interact. energy: 2.241 local terms energy: -158.889673 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -409.736826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.736826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639214 (E_RNA) where: Base-Base interactions energy: -263.976 where: short stacking energy: -101.859 Base-Backbone interact. energy: -1.000 local terms energy: -145.662818 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -383.415421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.705961 (E_RNA) where: Base-Base interactions energy: -259.210 where: short stacking energy: -106.205 Base-Backbone interact. energy: 0.103 local terms energy: -124.599077 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -651.269712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.269712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.934752 (E_RNA) where: Base-Base interactions energy: -450.284 where: short stacking energy: -185.969 Base-Backbone interact. energy: -0.745 local terms energy: -200.905637 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -628.972464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.972464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.343174 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.343 local terms energy: -208.820114 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -556.347151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.347151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986246 (E_RNA) where: Base-Base interactions energy: -379.720 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.254 local terms energy: -177.012113 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -534.788079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.138348 (E_RNA) where: Base-Base interactions energy: -355.445 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.283 local terms energy: -179.410718 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -531.998821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.998821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752147 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.218 local terms energy: -180.726129 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -454.121960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.121960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.754220 (E_RNA) where: Base-Base interactions energy: -287.637 where: short stacking energy: -120.468 Base-Backbone interact. energy: -0.143 local terms energy: -166.973529 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -460.073459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.073459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641713 (E_RNA) where: Base-Base interactions energy: -290.858 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.228 local terms energy: -169.556310 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -405.653620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.653620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.967870 (E_RNA) where: Base-Base interactions energy: -256.670 where: short stacking energy: -110.444 Base-Backbone interact. energy: 1.603 local terms energy: -150.900471 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -425.096022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.096022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.440335 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.243 local terms energy: -158.512306 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -399.638923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.638923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.009104 (E_RNA) where: Base-Base interactions energy: -254.274 where: short stacking energy: -107.723 Base-Backbone interact. energy: -1.063 local terms energy: -144.672527 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -659.879707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.879707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.105837 (E_RNA) where: Base-Base interactions energy: -447.561 where: short stacking energy: -186.973 Base-Backbone interact. energy: -0.910 local terms energy: -211.635256 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -634.404645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.404645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.969544 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -182.566 Base-Backbone interact. energy: 2.498 local terms energy: -200.128648 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -550.060504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794034 (E_RNA) where: Base-Base interactions energy: -353.267 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.901 local terms energy: -196.626136 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -529.531260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.194343 (E_RNA) where: Base-Base interactions energy: -349.293 where: short stacking energy: -149.372 Base-Backbone interact. energy: -1.891 local terms energy: -179.010262 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -519.201931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.201931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709386 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -152.747 Base-Backbone interact. energy: 0.272 local terms energy: -179.922071 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -463.584335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.584335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.379825 (E_RNA) where: Base-Base interactions energy: -285.208 where: short stacking energy: -126.307 Base-Backbone interact. energy: 0.231 local terms energy: -179.402741 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -450.909445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.909445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.956971 (E_RNA) where: Base-Base interactions energy: -304.504 where: short stacking energy: -128.127 Base-Backbone interact. energy: -0.411 local terms energy: -146.041160 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -436.125630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.125630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.502657 (E_RNA) where: Base-Base interactions energy: -282.496 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.068 local terms energy: -153.939023 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -418.220241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.220241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.964346 (E_RNA) where: Base-Base interactions energy: -268.139 where: short stacking energy: -118.358 Base-Backbone interact. energy: -1.193 local terms energy: -149.631762 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -379.802472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.802472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.374953 (E_RNA) where: Base-Base interactions energy: -252.068 where: short stacking energy: -103.068 Base-Backbone interact. energy: 0.711 local terms energy: -129.017637 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -652.683311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.683311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.870032 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -194.403 Base-Backbone interact. energy: -0.813 local terms energy: -213.819156 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -648.346057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.346057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.807907 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -184.510 Base-Backbone interact. energy: -0.273 local terms energy: -214.715159 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -555.657778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.657778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867467 (E_RNA) where: Base-Base interactions energy: -350.269 where: short stacking energy: -166.043 Base-Backbone interact. energy: -1.338 local terms energy: -205.260487 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -531.773944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.938840 (E_RNA) where: Base-Base interactions energy: -345.967 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.272 local terms energy: -185.699583 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -511.020337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.020337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.142760 (E_RNA) where: Base-Base interactions energy: -332.842 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.807 local terms energy: -177.493986 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -478.545313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.545313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.680442 (E_RNA) where: Base-Base interactions energy: -298.804 where: short stacking energy: -127.321 Base-Backbone interact. energy: -0.296 local terms energy: -179.580093 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -435.337131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.337131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670134 (E_RNA) where: Base-Base interactions energy: -283.225 where: short stacking energy: -116.728 Base-Backbone interact. energy: 2.621 local terms energy: -155.065582 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -447.787413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.287755 (E_RNA) where: Base-Base interactions energy: -278.562 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.301 local terms energy: -169.424059 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -425.440357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.440357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.249425 (E_RNA) where: Base-Base interactions energy: -272.229 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.475 local terms energy: -153.545842 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -403.560673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.560673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.612465 (E_RNA) where: Base-Base interactions energy: -258.496 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.432 local terms energy: -144.683838 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -652.872510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.494339 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -180.761 Base-Backbone interact. energy: -0.649 local terms energy: -209.086080 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -630.727534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.727534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.300482 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.462 local terms energy: -193.006138 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -540.161511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.161511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484105 (E_RNA) where: Base-Base interactions energy: -352.891 where: short stacking energy: -155.062 Base-Backbone interact. energy: -1.672 local terms energy: -185.920582 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -537.908347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.908347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114302 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.593 local terms energy: -186.454859 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -503.494079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.494079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.752686 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.197 local terms energy: -172.405480 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -468.640276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.640276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.832408 (E_RNA) where: Base-Base interactions energy: -315.119 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.201 local terms energy: -153.511885 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -456.848877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.848877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.969167 (E_RNA) where: Base-Base interactions energy: -286.150 where: short stacking energy: -120.985 Base-Backbone interact. energy: -0.675 local terms energy: -170.143430 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -442.676276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.676276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.695320 (E_RNA) where: Base-Base interactions energy: -277.278 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.350 local terms energy: -166.067626 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -425.298405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.298405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.167747 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -105.431 Base-Backbone interact. energy: -0.618 local terms energy: -170.795752 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -410.733993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.733993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.866924 (E_RNA) where: Base-Base interactions energy: -277.377 where: short stacking energy: -108.595 Base-Backbone interact. energy: -0.280 local terms energy: -133.209739 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -655.854862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.854862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.136189 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -186.114 Base-Backbone interact. energy: -0.534 local terms energy: -212.206734 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -632.103285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.103285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.911956 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -181.289 Base-Backbone interact. energy: -0.061 local terms energy: -198.209644 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -554.666102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403034 (E_RNA) where: Base-Base interactions energy: -376.960 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.309 local terms energy: -178.133772 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -539.322052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.322052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.661727 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -141.053 Base-Backbone interact. energy: 0.244 local terms energy: -187.745028 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -508.855767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.178640 (E_RNA) where: Base-Base interactions energy: -339.770 where: short stacking energy: -134.300 Base-Backbone interact. energy: 2.664 local terms energy: -172.072182 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -459.125290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.125290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.681084 (E_RNA) where: Base-Base interactions energy: -298.207 where: short stacking energy: -126.968 Base-Backbone interact. energy: -1.270 local terms energy: -160.204271 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -443.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.003178 (E_RNA) where: Base-Base interactions energy: -282.358 where: short stacking energy: -116.484 Base-Backbone interact. energy: -1.305 local terms energy: -160.339728 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -409.901598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.901598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.145542 (E_RNA) where: Base-Base interactions energy: -254.187 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.998 local terms energy: -154.960471 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -424.027007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.027007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.201162 (E_RNA) where: Base-Base interactions energy: -289.414 where: short stacking energy: -126.032 Base-Backbone interact. energy: -0.512 local terms energy: -134.274274 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -382.427768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.427768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.408570 (E_RNA) where: Base-Base interactions energy: -250.789 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.590 local terms energy: -132.029649 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -655.262358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.262358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.762658 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -190.598 Base-Backbone interact. energy: -0.341 local terms energy: -213.816933 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -629.552226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.552226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.131477 (E_RNA) where: Base-Base interactions energy: -435.030 where: short stacking energy: -177.993 Base-Backbone interact. energy: -0.472 local terms energy: -194.630049 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -548.794930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.794930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.267160 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.260 local terms energy: -189.979869 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -549.529540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435487 (E_RNA) where: Base-Base interactions energy: -361.143 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.576 local terms energy: -188.716281 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -515.728186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.728186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.224579 (E_RNA) where: Base-Base interactions energy: -347.084 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.946 local terms energy: -168.194821 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -491.522149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.721855 (E_RNA) where: Base-Base interactions energy: -326.100 where: short stacking energy: -147.243 Base-Backbone interact. energy: 0.393 local terms energy: -166.014941 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -426.951711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.951711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.042841 (E_RNA) where: Base-Base interactions energy: -276.060 where: short stacking energy: -118.831 Base-Backbone interact. energy: 0.109 local terms energy: -151.091763 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -454.185054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.185054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.374982 (E_RNA) where: Base-Base interactions energy: -305.957 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.452 local terms energy: -147.965825 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -392.668140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.668140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.239143 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -121.676 Base-Backbone interact. energy: 1.064 local terms energy: -135.733971 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -383.823145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.823145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.637591 (E_RNA) where: Base-Base interactions energy: -248.228 where: short stacking energy: -98.792 Base-Backbone interact. energy: 0.722 local terms energy: -137.132149 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -658.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.455359 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -185.565 Base-Backbone interact. energy: -1.738 local terms energy: -211.874186 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -632.153576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.153576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.478506 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -178.369 Base-Backbone interact. energy: 2.014 local terms energy: -208.265458 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -534.832957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.832957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032090 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -149.266 Base-Backbone interact. energy: 1.082 local terms energy: -187.761100 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -544.512512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589960 (E_RNA) where: Base-Base interactions energy: -349.610 where: short stacking energy: -146.007 Base-Backbone interact. energy: -2.745 local terms energy: -192.235222 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -499.169958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.169958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591799 (E_RNA) where: Base-Base interactions energy: -323.744 where: short stacking energy: -128.456 Base-Backbone interact. energy: 0.098 local terms energy: -175.945579 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -461.540310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.540310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.258689 (E_RNA) where: Base-Base interactions energy: -298.387 where: short stacking energy: -112.430 Base-Backbone interact. energy: -1.239 local terms energy: -162.632620 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -441.005752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.005752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.274309 (E_RNA) where: Base-Base interactions energy: -285.327 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.279 local terms energy: -155.668277 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -455.685881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.685881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.338723 (E_RNA) where: Base-Base interactions energy: -291.725 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.623 local terms energy: -163.990585 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -397.074120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.074120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.648648 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -106.843 Base-Backbone interact. energy: 1.358 local terms energy: -143.926218 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -396.866493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.866493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.988792 (E_RNA) where: Base-Base interactions energy: -247.185 where: short stacking energy: -101.766 Base-Backbone interact. energy: 0.498 local terms energy: -150.302002 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -637.173448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.173448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.273609 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -178.901 Base-Backbone interact. energy: 0.200 local terms energy: -200.332302 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -643.521784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.521784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.916581 (E_RNA) where: Base-Base interactions energy: -445.514 where: short stacking energy: -185.297 Base-Backbone interact. energy: -0.569 local terms energy: -197.833472 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -542.917030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503390 (E_RNA) where: Base-Base interactions energy: -357.835 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.205 local terms energy: -185.462946 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -534.290074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.290074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.007908 (E_RNA) where: Base-Base interactions energy: -347.893 where: short stacking energy: -151.390 Base-Backbone interact. energy: -1.481 local terms energy: -185.633818 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -501.291231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.107095 (E_RNA) where: Base-Base interactions energy: -321.945 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.402 local terms energy: -179.759584 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -475.467290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.744052 (E_RNA) where: Base-Base interactions energy: -312.372 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.222 local terms energy: -163.149911 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -441.021681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.021681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.603964 (E_RNA) where: Base-Base interactions energy: -283.640 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.709 local terms energy: -157.255008 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -414.974825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.974825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.605472 (E_RNA) where: Base-Base interactions energy: -268.905 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.625 local terms energy: -146.075700 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -419.000924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.000924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.787639 (E_RNA) where: Base-Base interactions energy: -270.593 where: short stacking energy: -104.839 Base-Backbone interact. energy: 3.114 local terms energy: -152.307938 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -388.260547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.260547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.380670 (E_RNA) where: Base-Base interactions energy: -260.589 where: short stacking energy: -99.471 Base-Backbone interact. energy: 1.762 local terms energy: -129.554189 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -662.717276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.717276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.368084 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.188 local terms energy: -213.900709 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -650.146261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.146261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.021276 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -171.744 Base-Backbone interact. energy: -1.091 local terms energy: -205.973784 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -57.463 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -553.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075993 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.925 local terms energy: -179.496381 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -546.423424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836731 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.690 local terms energy: -181.875416 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -500.032733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.032733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.085799 (E_RNA) where: Base-Base interactions energy: -329.233 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.365 local terms energy: -170.488321 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -480.443997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.443997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686891 (E_RNA) where: Base-Base interactions energy: -300.214 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.689 local terms energy: -179.784279 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -440.572419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.572419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.894510 (E_RNA) where: Base-Base interactions energy: -279.175 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.211 local terms energy: -161.508886 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -436.061692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.061692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.316658 (E_RNA) where: Base-Base interactions energy: -291.307 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.541 local terms energy: -144.468709 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -420.203949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.203949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.447786 (E_RNA) where: Base-Base interactions energy: -271.017 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.316 local terms energy: -149.114666 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -393.807038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.807038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.160200 (E_RNA) where: Base-Base interactions energy: -247.598 where: short stacking energy: -95.946 Base-Backbone interact. energy: -0.119 local terms energy: -146.442508 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -657.387247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.387247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.693600 (E_RNA) where: Base-Base interactions energy: -450.856 where: short stacking energy: -179.888 Base-Backbone interact. energy: -0.340 local terms energy: -206.498091 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -636.198869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.198869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.735157 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -170.004 Base-Backbone interact. energy: 0.335 local terms energy: -196.545609 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -557.242055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.446345 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.264 local terms energy: -178.540704 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -521.817186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.817186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458022 (E_RNA) where: Base-Base interactions energy: -334.837 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.796 local terms energy: -186.825435 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -506.908112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.908112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.454515 (E_RNA) where: Base-Base interactions energy: -337.538 where: short stacking energy: -151.068 Base-Backbone interact. energy: -1.078 local terms energy: -168.838904 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -450.316189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.316189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.114809 (E_RNA) where: Base-Base interactions energy: -301.409 where: short stacking energy: -125.207 Base-Backbone interact. energy: -0.899 local terms energy: -148.807272 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -437.926519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.926519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.721267 (E_RNA) where: Base-Base interactions energy: -282.805 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.484 local terms energy: -155.431758 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -430.619426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.619426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.689513 (E_RNA) where: Base-Base interactions energy: -288.976 where: short stacking energy: -124.639 Base-Backbone interact. energy: 0.130 local terms energy: -141.843566 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -403.420281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.420281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.138815 (E_RNA) where: Base-Base interactions energy: -264.769 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.350 local terms energy: -139.019683 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -430.138722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.138722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.266622 (E_RNA) where: Base-Base interactions energy: -277.305 where: short stacking energy: -120.993 Base-Backbone interact. energy: 0.944 local terms energy: -153.906317 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -657.895548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.895548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.558469 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -190.921 Base-Backbone interact. energy: 0.023 local terms energy: -217.144979 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -630.102492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.102492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.314518 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.839 local terms energy: -200.657201 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -557.961673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.961673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565753 (E_RNA) where: Base-Base interactions energy: -373.960 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.222 local terms energy: -184.383150 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -540.405948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.405948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.882282 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -143.523 Base-Backbone interact. energy: -1.782 local terms energy: -176.556465 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -498.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.275464 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.688 local terms energy: -166.409817 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -476.519855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.519855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.327346 (E_RNA) where: Base-Base interactions energy: -319.581 where: short stacking energy: -140.642 Base-Backbone interact. energy: 1.769 local terms energy: -159.515276 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -425.881643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.881643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.520305 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -123.127 Base-Backbone interact. energy: -0.503 local terms energy: -159.879839 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -423.203014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.203014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.566970 (E_RNA) where: Base-Base interactions energy: -283.847 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.367 local terms energy: -140.353520 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -415.990514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.990514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.722124 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.414 local terms energy: -152.140915 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -394.286681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.286681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.538062 (E_RNA) where: Base-Base interactions energy: -245.428 where: short stacking energy: -103.791 Base-Backbone interact. energy: -0.903 local terms energy: -148.206531 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -644.453089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.453089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.897479 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.805 local terms energy: -210.523123 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -638.987440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.987440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.197521 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.420 local terms energy: -200.025735 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -571.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977862 (E_RNA) where: Base-Base interactions energy: -380.568 where: short stacking energy: -170.159 Base-Backbone interact. energy: -1.016 local terms energy: -190.393794 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -538.743725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120968 (E_RNA) where: Base-Base interactions energy: -378.549 where: short stacking energy: -150.629 Base-Backbone interact. energy: 0.157 local terms energy: -160.729078 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -458.599060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.599060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.952233 (E_RNA) where: Base-Base interactions energy: -294.901 where: short stacking energy: -118.116 Base-Backbone interact. energy: 1.002 local terms energy: -165.053889 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -488.700727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.700727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.374392 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -133.748 Base-Backbone interact. energy: -0.715 local terms energy: -161.421042 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -421.732786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.192621 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -108.898 Base-Backbone interact. energy: 1.058 local terms energy: -153.194550 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -438.696996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.696996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.930959 (E_RNA) where: Base-Base interactions energy: -266.730 where: short stacking energy: -115.782 Base-Backbone interact. energy: -2.458 local terms energy: -170.742522 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -417.873287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.873287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.359722 (E_RNA) where: Base-Base interactions energy: -271.495 where: short stacking energy: -100.057 Base-Backbone interact. energy: -1.146 local terms energy: -145.718393 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -387.343605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.343605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.331317 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -103.127 Base-Backbone interact. energy: -0.079 local terms energy: -134.404974 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -643.963633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.963633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.305766 (E_RNA) where: Base-Base interactions energy: -451.956 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.567 local terms energy: -191.782418 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -631.968942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.968942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.295765 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -179.781 Base-Backbone interact. energy: 1.636 local terms energy: -198.579516 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -550.439062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.439062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.724037 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.348 local terms energy: -184.495573 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -550.920320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.920320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149407 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.589 local terms energy: -179.940138 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -515.193207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.193207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.333929 (E_RNA) where: Base-Base interactions energy: -340.141 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.536 local terms energy: -174.656492 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -516.667516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.667516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106249 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -143.303 Base-Backbone interact. energy: -0.764 local terms energy: -195.663368 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -446.385254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.913453 (E_RNA) where: Base-Base interactions energy: -290.090 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.246 local terms energy: -156.577458 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -427.934145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.934145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.770081 (E_RNA) where: Base-Base interactions energy: -275.292 where: short stacking energy: -112.008 Base-Backbone interact. energy: -0.603 local terms energy: -152.875856 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -409.906463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.906463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.598152 (E_RNA) where: Base-Base interactions energy: -269.718 where: short stacking energy: -115.948 Base-Backbone interact. energy: -0.227 local terms energy: -140.653150 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -370.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.625407 (E_RNA) where: Base-Base interactions energy: -232.757 where: short stacking energy: -93.092 Base-Backbone interact. energy: -0.137 local terms energy: -138.731043 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -645.928416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.928416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.758937 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -180.526 Base-Backbone interact. energy: 0.488 local terms energy: -203.478659 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -632.194160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.194160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.299700 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -175.112 Base-Backbone interact. energy: 1.428 local terms energy: -201.834551 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -538.768984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.768984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108815 (E_RNA) where: Base-Base interactions energy: -351.510 where: short stacking energy: -154.846 Base-Backbone interact. energy: 0.509 local terms energy: -188.108277 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -535.222694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.809069 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.225 local terms energy: -180.904475 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -517.866520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.866520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.563709 (E_RNA) where: Base-Base interactions energy: -345.255 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.151 local terms energy: -173.158086 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -506.793193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.793193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.906119 (E_RNA) where: Base-Base interactions energy: -319.711 where: short stacking energy: -134.538 Base-Backbone interact. energy: 0.853 local terms energy: -189.047893 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -431.180252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.180252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.728696 (E_RNA) where: Base-Base interactions energy: -280.203 where: short stacking energy: -118.652 Base-Backbone interact. energy: -0.351 local terms energy: -151.174816 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -436.374102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.374102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.748115 (E_RNA) where: Base-Base interactions energy: -275.487 where: short stacking energy: -125.401 Base-Backbone interact. energy: -0.806 local terms energy: -160.455147 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -395.278546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.278546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.790770 (E_RNA) where: Base-Base interactions energy: -246.534 where: short stacking energy: -95.854 Base-Backbone interact. energy: 1.541 local terms energy: -151.798179 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -399.470782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.470782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.887310 (E_RNA) where: Base-Base interactions energy: -257.168 where: short stacking energy: -105.066 Base-Backbone interact. energy: 1.541 local terms energy: -144.260649 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -649.622224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.622224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.364311 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -182.580 Base-Backbone interact. energy: 1.080 local terms energy: -212.411597 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -648.417462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.417462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.518753 (E_RNA) where: Base-Base interactions energy: -449.311 where: short stacking energy: -184.102 Base-Backbone interact. energy: -0.142 local terms energy: -199.066327 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -548.299797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.299797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.929510 (E_RNA) where: Base-Base interactions energy: -361.237 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.372 local terms energy: -187.320610 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -546.890559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.339606 (E_RNA) where: Base-Base interactions energy: -358.781 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.381 local terms energy: -188.177762 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -483.386042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.386042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.630718 (E_RNA) where: Base-Base interactions energy: -337.835 where: short stacking energy: -133.080 Base-Backbone interact. energy: 0.456 local terms energy: -146.251912 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -471.399490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.399490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.612505 (E_RNA) where: Base-Base interactions energy: -298.449 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.653 local terms energy: -173.510600 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -449.754243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.754243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.434133 (E_RNA) where: Base-Base interactions energy: -302.491 where: short stacking energy: -138.093 Base-Backbone interact. energy: 1.628 local terms energy: -149.570664 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -426.277096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.277096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.684207 (E_RNA) where: Base-Base interactions energy: -282.291 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.548 local terms energy: -143.845419 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -412.365045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.365045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.011418 (E_RNA) where: Base-Base interactions energy: -276.406 where: short stacking energy: -113.762 Base-Backbone interact. energy: -1.346 local terms energy: -135.259504 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -409.397865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.397865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.294473 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -105.297 Base-Backbone interact. energy: -0.376 local terms energy: -149.568132 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -662.022173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.022173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.251274 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -181.011 Base-Backbone interact. energy: -0.278 local terms energy: -218.733978 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -638.814419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.814419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.379739 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -183.399 Base-Backbone interact. energy: -0.054 local terms energy: -208.809012 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -567.631459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.086695 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -156.570 Base-Backbone interact. energy: 0.295 local terms energy: -187.379359 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -510.149938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.149938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.428248 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.251 local terms energy: -174.851143 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -459.737412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.737412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.538534 (E_RNA) where: Base-Base interactions energy: -292.884 where: short stacking energy: -123.839 Base-Backbone interact. energy: -1.429 local terms energy: -166.225063 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -472.811933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.811933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.007097 (E_RNA) where: Base-Base interactions energy: -309.257 where: short stacking energy: -136.203 Base-Backbone interact. energy: -1.549 local terms energy: -162.201313 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -455.066358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.066358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.501949 (E_RNA) where: Base-Base interactions energy: -288.554 where: short stacking energy: -127.802 Base-Backbone interact. energy: -0.524 local terms energy: -166.423652 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -426.330213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.330213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.524707 (E_RNA) where: Base-Base interactions energy: -281.263 where: short stacking energy: -128.659 Base-Backbone interact. energy: 0.208 local terms energy: -145.469660 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -421.051952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.051952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.309687 (E_RNA) where: Base-Base interactions energy: -265.370 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.534 local terms energy: -155.405642 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -396.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.938570 (E_RNA) where: Base-Base interactions energy: -256.515 where: short stacking energy: -108.913 Base-Backbone interact. energy: -0.378 local terms energy: -141.045146 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -661.904726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.904726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.846246 (E_RNA) where: Base-Base interactions energy: -456.096 where: short stacking energy: -175.558 Base-Backbone interact. energy: 0.514 local terms energy: -207.265118 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -635.348823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.348823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.783823 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -180.999 Base-Backbone interact. energy: -0.077 local terms energy: -205.884933 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -554.819552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976647 (E_RNA) where: Base-Base interactions energy: -357.185 where: short stacking energy: -149.752 Base-Backbone interact. energy: -1.097 local terms energy: -196.694716 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -476.654848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.654848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.087172 (E_RNA) where: Base-Base interactions energy: -311.858 where: short stacking energy: -125.743 Base-Backbone interact. energy: -1.420 local terms energy: -163.808555 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -488.607118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.607118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.949311 (E_RNA) where: Base-Base interactions energy: -334.256 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.200 local terms energy: -154.492933 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -472.324662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.324662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.878098 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.848 local terms energy: -161.239528 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -453.599276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.599276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.860571 (E_RNA) where: Base-Base interactions energy: -290.224 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.432 local terms energy: -163.204300 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -431.209711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.209711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.667621 (E_RNA) where: Base-Base interactions energy: -287.834 where: short stacking energy: -130.671 Base-Backbone interact. energy: 0.035 local terms energy: -143.868099 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -404.308127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.308127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.132367 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.428 local terms energy: -157.077528 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -404.437061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.437061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.274606 (E_RNA) where: Base-Base interactions energy: -260.028 where: short stacking energy: -110.534 Base-Backbone interact. energy: 0.596 local terms energy: -145.842384 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -646.984353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.984353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.580313 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -179.584 Base-Backbone interact. energy: -1.067 local terms energy: -208.687722 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -646.955219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.955219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.625971 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.495 local terms energy: -210.146631 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -550.663704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.663704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344216 (E_RNA) where: Base-Base interactions energy: -358.766 where: short stacking energy: -153.456 Base-Backbone interact. energy: -1.803 local terms energy: -190.775352 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -503.494888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.494888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743419 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -144.796 Base-Backbone interact. energy: 0.880 local terms energy: -187.619827 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -488.188842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.188842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.824174 (E_RNA) where: Base-Base interactions energy: -321.127 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.267 local terms energy: -168.430368 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -467.604671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.604671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.748333 (E_RNA) where: Base-Base interactions energy: -292.984 where: short stacking energy: -123.191 Base-Backbone interact. energy: 1.117 local terms energy: -176.881811 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -465.120878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.715067 (E_RNA) where: Base-Base interactions energy: -298.507 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.574 local terms energy: -166.634373 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -416.815956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.815956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.107507 (E_RNA) where: Base-Base interactions energy: -267.631 where: short stacking energy: -106.193 Base-Backbone interact. energy: -0.668 local terms energy: -148.807654 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -432.081971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.081971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.287393 (E_RNA) where: Base-Base interactions energy: -281.559 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.611 local terms energy: -150.117517 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -373.957345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.957345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.481036 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.448 local terms energy: -132.784411 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -657.009485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.009485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.596469 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -191.836 Base-Backbone interact. energy: -0.928 local terms energy: -214.789293 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -634.542689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.542689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.840978 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -179.109 Base-Backbone interact. energy: -0.609 local terms energy: -207.558063 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -546.620749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919849 (E_RNA) where: Base-Base interactions energy: -348.009 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.295 local terms energy: -198.616378 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -535.838553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307184 (E_RNA) where: Base-Base interactions energy: -357.005 where: short stacking energy: -143.704 Base-Backbone interact. energy: -2.933 local terms energy: -176.368471 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -442.234381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.234381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.992697 (E_RNA) where: Base-Base interactions energy: -282.346 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.209 local terms energy: -160.438154 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -470.381107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.381107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.522142 (E_RNA) where: Base-Base interactions energy: -286.753 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.350 local terms energy: -183.419401 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -441.482328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.482328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.188354 (E_RNA) where: Base-Base interactions energy: -293.665 where: short stacking energy: -122.124 Base-Backbone interact. energy: 1.612 local terms energy: -150.135132 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -422.876205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.876205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.466715 (E_RNA) where: Base-Base interactions energy: -272.379 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.292 local terms energy: -150.795274 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -416.376492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.376492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.030084 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -107.366 Base-Backbone interact. energy: -1.094 local terms energy: -163.604030 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -394.341047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.341047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.655353 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -99.811 Base-Backbone interact. energy: -1.050 local terms energy: -154.418523 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -648.718980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.718980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.453261 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -189.924 Base-Backbone interact. energy: -0.152 local terms energy: -205.409296 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -637.950751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.950751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.281124 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.986 local terms energy: -197.297552 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -567.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335511 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -158.562 Base-Backbone interact. energy: 0.484 local terms energy: -189.216303 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -527.323792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.323792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842736 (E_RNA) where: Base-Base interactions energy: -351.644 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.120 local terms energy: -176.078644 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -505.425180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.425180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.512853 (E_RNA) where: Base-Base interactions energy: -327.214 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.047 local terms energy: -178.251646 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -439.518003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.518003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.906478 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -121.513 Base-Backbone interact. energy: -1.308 local terms energy: -155.990869 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -439.190546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.190546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.390662 (E_RNA) where: Base-Base interactions energy: -276.068 where: short stacking energy: -130.264 Base-Backbone interact. energy: -1.143 local terms energy: -162.179915 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -433.220754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.220754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463111 (E_RNA) where: Base-Base interactions energy: -281.955 where: short stacking energy: -128.349 Base-Backbone interact. energy: -1.452 local terms energy: -150.056337 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -392.390343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.390343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.575449 (E_RNA) where: Base-Base interactions energy: -261.239 where: short stacking energy: -112.852 Base-Backbone interact. energy: 0.156 local terms energy: -131.492213 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -407.588815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.588815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.424929 (E_RNA) where: Base-Base interactions energy: -250.463 where: short stacking energy: -103.892 Base-Backbone interact. energy: 1.176 local terms energy: -159.138218 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -656.391963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.391963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.447583 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -176.956 Base-Backbone interact. energy: -0.616 local terms energy: -212.695730 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -643.352962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.352962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.633380 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.549 local terms energy: -199.349341 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -565.841581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.779326 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -149.460 Base-Backbone interact. energy: 0.602 local terms energy: -181.986345 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -560.424279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.424279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910856 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.079 local terms energy: -191.082190 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -477.433790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.433790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.797409 (E_RNA) where: Base-Base interactions energy: -320.961 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.157 local terms energy: -156.679515 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -409.891692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.891692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.564335 (E_RNA) where: Base-Base interactions energy: -265.314 where: short stacking energy: -109.426 Base-Backbone interact. energy: -0.088 local terms energy: -145.161818 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -437.373260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.373260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.759368 (E_RNA) where: Base-Base interactions energy: -292.453 where: short stacking energy: -121.823 Base-Backbone interact. energy: 0.397 local terms energy: -145.703537 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -430.740749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.740749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.340937 (E_RNA) where: Base-Base interactions energy: -282.478 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.110 local terms energy: -148.752635 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -397.128266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.128266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.265256 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -114.655 Base-Backbone interact. energy: 2.150 local terms energy: -141.291648 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -414.189444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.189444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.171423 (E_RNA) where: Base-Base interactions energy: -271.025 where: short stacking energy: -113.383 Base-Backbone interact. energy: 0.570 local terms energy: -144.715636 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -660.507473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.507473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.827746 (E_RNA) where: Base-Base interactions energy: -453.405 where: short stacking energy: -180.244 Base-Backbone interact. energy: -1.250 local terms energy: -206.173410 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -645.150493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.150493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.288428 (E_RNA) where: Base-Base interactions energy: -442.644 where: short stacking energy: -176.684 Base-Backbone interact. energy: 0.237 local terms energy: -202.881134 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -568.867511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944150 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -153.800 Base-Backbone interact. energy: -0.219 local terms energy: -186.336636 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -553.934168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.619733 (E_RNA) where: Base-Base interactions energy: -366.741 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.183 local terms energy: -188.694984 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -500.745925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.745925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.050903 (E_RNA) where: Base-Base interactions energy: -322.522 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.364 local terms energy: -178.164786 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -454.678274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.678274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.932048 (E_RNA) where: Base-Base interactions energy: -297.213 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.586 local terms energy: -157.133709 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -443.789825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.789825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.209706 (E_RNA) where: Base-Base interactions energy: -297.993 where: short stacking energy: -132.173 Base-Backbone interact. energy: 0.625 local terms energy: -146.841363 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -419.971002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.971002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.164765 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.267 local terms energy: -149.732812 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -403.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.344665 (E_RNA) where: Base-Base interactions energy: -244.765 where: short stacking energy: -112.400 Base-Backbone interact. energy: 0.333 local terms energy: -159.913047 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -402.711643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.711643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.151061 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -111.708 Base-Backbone interact. energy: 1.796 local terms energy: -146.105154 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -645.415288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.415288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.869006 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -176.664 Base-Backbone interact. energy: -0.935 local terms energy: -210.489257 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -630.625384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.625384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.802359 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -178.455 Base-Backbone interact. energy: -0.198 local terms energy: -197.145377 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -576.264790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.264790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355252 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -164.802 Base-Backbone interact. energy: -1.753 local terms energy: -186.869965 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -534.182624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.182624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559727 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -150.265 Base-Backbone interact. energy: 0.941 local terms energy: -176.451729 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -488.861710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.861710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928464 (E_RNA) where: Base-Base interactions energy: -331.807 where: short stacking energy: -135.403 Base-Backbone interact. energy: 1.139 local terms energy: -158.260398 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -468.543871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.543871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.668127 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.068 local terms energy: -173.764677 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -437.688862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.688862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.143290 (E_RNA) where: Base-Base interactions energy: -300.383 where: short stacking energy: -129.112 Base-Backbone interact. energy: -0.608 local terms energy: -138.151913 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -423.976856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.976856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.463142 (E_RNA) where: Base-Base interactions energy: -274.594 where: short stacking energy: -111.140 Base-Backbone interact. energy: 1.073 local terms energy: -150.942349 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -413.086518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.086518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.484527 (E_RNA) where: Base-Base interactions energy: -258.357 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.831 local terms energy: -154.296340 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -406.353002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.353002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.897084 (E_RNA) where: Base-Base interactions energy: -257.921 where: short stacking energy: -98.286 Base-Backbone interact. energy: -0.785 local terms energy: -149.190788 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -668.847067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.847067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.399171 (E_RNA) where: Base-Base interactions energy: -453.110 where: short stacking energy: -190.707 Base-Backbone interact. energy: -0.394 local terms energy: -215.894326 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -645.324737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.324737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.973807 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -179.260 Base-Backbone interact. energy: -0.572 local terms energy: -204.740802 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -533.769549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.769549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.826174 (E_RNA) where: Base-Base interactions energy: -346.217 where: short stacking energy: -145.534 Base-Backbone interact. energy: 1.171 local terms energy: -189.780273 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -535.969725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.143719 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.834 local terms energy: -176.846441 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -489.295695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.295695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926601 (E_RNA) where: Base-Base interactions energy: -320.861 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.255 local terms energy: -168.810832 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -458.966634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.651156 (E_RNA) where: Base-Base interactions energy: -288.025 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.154 local terms energy: -175.472635 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -457.875230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.875230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.142079 (E_RNA) where: Base-Base interactions energy: -295.823 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.725 local terms energy: -162.594313 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -425.975741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.107782 (E_RNA) where: Base-Base interactions energy: -276.091 where: short stacking energy: -117.972 Base-Backbone interact. energy: 2.179 local terms energy: -152.195429 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -431.702288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.702288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.532648 (E_RNA) where: Base-Base interactions energy: -288.971 where: short stacking energy: -127.573 Base-Backbone interact. energy: -1.011 local terms energy: -142.550354 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -395.742865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.742865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.164258 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -106.955 Base-Backbone interact. energy: 1.106 local terms energy: -150.633757 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -655.284606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.284606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.463613 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -178.122 Base-Backbone interact. energy: -0.419 local terms energy: -214.065411 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -625.054007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.054007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.873984 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.879 local terms energy: -203.096846 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -558.764999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.453334 (E_RNA) where: Base-Base interactions energy: -375.452 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.575 local terms energy: -183.425372 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -543.447239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.447239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871061 (E_RNA) where: Base-Base interactions energy: -350.666 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.812 local terms energy: -192.393546 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -477.107720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.107720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359909 (E_RNA) where: Base-Base interactions energy: -308.434 where: short stacking energy: -141.828 Base-Backbone interact. energy: -1.146 local terms energy: -167.779471 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -445.883386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.883386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.602664 (E_RNA) where: Base-Base interactions energy: -291.641 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.193 local terms energy: -154.768679 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -440.585629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963164 (E_RNA) where: Base-Base interactions energy: -281.698 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.448 local terms energy: -158.817265 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -438.485862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.485862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.995993 (E_RNA) where: Base-Base interactions energy: -297.102 where: short stacking energy: -122.426 Base-Backbone interact. energy: 1.799 local terms energy: -143.693500 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -413.561102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.561102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.932818 (E_RNA) where: Base-Base interactions energy: -267.004 where: short stacking energy: -101.082 Base-Backbone interact. energy: -0.489 local terms energy: -146.440039 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -379.374081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.374081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.991502 (E_RNA) where: Base-Base interactions energy: -237.986 where: short stacking energy: -85.169 Base-Backbone interact. energy: -1.376 local terms energy: -140.630043 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -645.245334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.245334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.089995 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -183.455 Base-Backbone interact. energy: -0.985 local terms energy: -207.381586 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -640.850602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.850602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.273701 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -183.635 Base-Backbone interact. energy: -0.775 local terms energy: -202.628159 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -558.966210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601342 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -163.622 Base-Backbone interact. energy: -1.612 local terms energy: -180.021593 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -523.891356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.891356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.330565 (E_RNA) where: Base-Base interactions energy: -356.349 where: short stacking energy: -145.220 Base-Backbone interact. energy: -0.596 local terms energy: -167.386128 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -475.606100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.606100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.151084 (E_RNA) where: Base-Base interactions energy: -289.647 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.375 local terms energy: -186.128793 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -473.798752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.798752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.069160 (E_RNA) where: Base-Base interactions energy: -311.949 where: short stacking energy: -140.504 Base-Backbone interact. energy: 0.283 local terms energy: -162.402812 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -426.491398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.491398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.135113 (E_RNA) where: Base-Base interactions energy: -280.342 where: short stacking energy: -113.299 Base-Backbone interact. energy: 3.293 local terms energy: -150.086362 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -456.823473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.823473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.914831 (E_RNA) where: Base-Base interactions energy: -292.460 where: short stacking energy: -122.611 Base-Backbone interact. energy: -1.280 local terms energy: -163.174341 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -405.844984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.844984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.411979 (E_RNA) where: Base-Base interactions energy: -253.809 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.554 local terms energy: -152.048959 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -376.951897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.951897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.195958 (E_RNA) where: Base-Base interactions energy: -246.658 where: short stacking energy: -109.147 Base-Backbone interact. energy: 1.479 local terms energy: -133.017199 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -641.808385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.808385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.741464 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -180.486 Base-Backbone interact. energy: -0.442 local terms energy: -210.378286 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -630.810897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.810897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.935501 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -173.066 Base-Backbone interact. energy: -1.579 local terms energy: -202.938520 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -561.231275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.231275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387699 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -154.832 Base-Backbone interact. energy: 1.367 local terms energy: -204.092030 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -535.486320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.486320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375881 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -134.609 Base-Backbone interact. energy: -0.812 local terms energy: -183.448991 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -475.009218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.009218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.932421 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -130.769 Base-Backbone interact. energy: -0.051 local terms energy: -173.044629 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -461.087503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.087503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826817 (E_RNA) where: Base-Base interactions energy: -300.434 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.592 local terms energy: -160.800474 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -444.194233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.194233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.665360 (E_RNA) where: Base-Base interactions energy: -278.444 where: short stacking energy: -130.009 Base-Backbone interact. energy: -1.111 local terms energy: -165.110485 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -431.100750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.100750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.317563 (E_RNA) where: Base-Base interactions energy: -261.946 where: short stacking energy: -121.409 Base-Backbone interact. energy: 0.228 local terms energy: -169.599911 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -423.430921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.430921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.652308 (E_RNA) where: Base-Base interactions energy: -278.137 where: short stacking energy: -114.741 Base-Backbone interact. energy: 0.697 local terms energy: -147.211855 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -397.809313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.809313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.006253 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -97.236 Base-Backbone interact. energy: -0.924 local terms energy: -149.409237 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -661.304931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.304931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.663142 (E_RNA) where: Base-Base interactions energy: -452.949 where: short stacking energy: -189.651 Base-Backbone interact. energy: -0.589 local terms energy: -208.125153 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -634.899350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.899350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.388188 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -169.886 Base-Backbone interact. energy: 0.457 local terms energy: -201.265331 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -536.167522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.167522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340733 (E_RNA) where: Base-Base interactions energy: -356.447 where: short stacking energy: -142.741 Base-Backbone interact. energy: 0.712 local terms energy: -180.605539 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -550.329254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.819048 (E_RNA) where: Base-Base interactions energy: -355.491 where: short stacking energy: -147.436 Base-Backbone interact. energy: -1.716 local terms energy: -193.612256 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -477.986266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.986266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.176973 (E_RNA) where: Base-Base interactions energy: -316.072 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.281 local terms energy: -161.823396 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -469.961315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.961315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.358563 (E_RNA) where: Base-Base interactions energy: -307.747 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.725 local terms energy: -161.887201 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -443.975446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.975446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.307017 (E_RNA) where: Base-Base interactions energy: -299.089 where: short stacking energy: -120.213 Base-Backbone interact. energy: -0.306 local terms energy: -144.911929 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -420.361363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.361363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.750634 (E_RNA) where: Base-Base interactions energy: -266.194 where: short stacking energy: -117.142 Base-Backbone interact. energy: -1.417 local terms energy: -153.140019 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -421.256490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.775462 (E_RNA) where: Base-Base interactions energy: -282.730 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.064 local terms energy: -138.981077 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -396.845503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.845503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.272449 (E_RNA) where: Base-Base interactions energy: -252.700 where: short stacking energy: -114.416 Base-Backbone interact. energy: -1.098 local terms energy: -143.473675 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -650.653987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.653987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.527699 (E_RNA) where: Base-Base interactions energy: -448.484 where: short stacking energy: -174.310 Base-Backbone interact. energy: -1.914 local terms energy: -201.129459 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -635.681468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.681468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.278319 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -176.742 Base-Backbone interact. energy: 0.161 local terms energy: -214.082111 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -533.117017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.612892 (E_RNA) where: Base-Base interactions energy: -349.750 where: short stacking energy: -140.984 Base-Backbone interact. energy: 0.184 local terms energy: -184.047098 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -546.482755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273453 (E_RNA) where: Base-Base interactions energy: -351.931 where: short stacking energy: -144.287 Base-Backbone interact. energy: -1.054 local terms energy: -194.288319 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -474.005019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.005019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.444496 (E_RNA) where: Base-Base interactions energy: -298.380 where: short stacking energy: -129.711 Base-Backbone interact. energy: -1.573 local terms energy: -174.491242 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -478.840311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.840311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.367280 (E_RNA) where: Base-Base interactions energy: -306.308 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.431 local terms energy: -172.628914 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -452.103729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.103729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.430363 (E_RNA) where: Base-Base interactions energy: -285.705 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.705 local terms energy: -166.020054 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -431.739596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.739596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.435926 (E_RNA) where: Base-Base interactions energy: -282.809 where: short stacking energy: -123.896 Base-Backbone interact. energy: 0.018 local terms energy: -149.644052 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -430.510242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.510242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.072493 (E_RNA) where: Base-Base interactions energy: -286.856 where: short stacking energy: -114.497 Base-Backbone interact. energy: -1.043 local terms energy: -143.173562 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -404.351142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.351142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.177088 (E_RNA) where: Base-Base interactions energy: -256.901 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.214 local terms energy: -148.061530 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -652.837362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.837362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.224282 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -183.989 Base-Backbone interact. energy: 0.142 local terms energy: -217.603617 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -642.978279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.978279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.358212 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -180.069 Base-Backbone interact. energy: -0.445 local terms energy: -204.336429 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -576.230073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.401869 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -168.030 Base-Backbone interact. energy: -1.437 local terms energy: -197.157635 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -524.006991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.006991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.875623 (E_RNA) where: Base-Base interactions energy: -339.155 where: short stacking energy: -133.077 Base-Backbone interact. energy: 0.091 local terms energy: -185.811531 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -477.775193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.775193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.135261 (E_RNA) where: Base-Base interactions energy: -311.158 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.159 local terms energy: -166.818179 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -453.286639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.286639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.733149 (E_RNA) where: Base-Base interactions energy: -288.216 where: short stacking energy: -132.749 Base-Backbone interact. energy: 0.038 local terms energy: -165.555544 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -448.990826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.990826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.862687 (E_RNA) where: Base-Base interactions energy: -299.392 where: short stacking energy: -132.499 Base-Backbone interact. energy: 2.015 local terms energy: -152.485800 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -423.797100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.797100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964563 (E_RNA) where: Base-Base interactions energy: -278.757 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.340 local terms energy: -144.867600 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -430.488660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.488660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.159326 (E_RNA) where: Base-Base interactions energy: -290.638 where: short stacking energy: -117.583 Base-Backbone interact. energy: 0.378 local terms energy: -140.898977 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -381.720571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764557 (E_RNA) where: Base-Base interactions energy: -248.785 where: short stacking energy: -102.367 Base-Backbone interact. energy: -0.356 local terms energy: -133.623109 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -645.962685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.962685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.664964 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -178.217 Base-Backbone interact. energy: -0.489 local terms energy: -210.149772 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -636.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.612688 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -179.023 Base-Backbone interact. energy: -1.136 local terms energy: -193.015092 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -575.257786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.434247 (E_RNA) where: Base-Base interactions energy: -378.539 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.231 local terms energy: -196.664345 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -515.261201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.261201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.257203 (E_RNA) where: Base-Base interactions energy: -332.052 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.196 local terms energy: -184.008989 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -470.955703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.955703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.738096 (E_RNA) where: Base-Base interactions energy: -306.929 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.603 local terms energy: -164.205675 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -452.431229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.431229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.567760 (E_RNA) where: Base-Base interactions energy: -287.493 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.706 local terms energy: -164.368765 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -443.528530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.528530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.834691 (E_RNA) where: Base-Base interactions energy: -287.580 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.808 local terms energy: -155.446342 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -431.391998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.391998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.460341 (E_RNA) where: Base-Base interactions energy: -267.852 where: short stacking energy: -128.290 Base-Backbone interact. energy: 1.418 local terms energy: -166.026262 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -406.406763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.406763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.854909 (E_RNA) where: Base-Base interactions energy: -257.827 where: short stacking energy: -94.490 Base-Backbone interact. energy: 1.450 local terms energy: -150.478514 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -402.953351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.953351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.104768 (E_RNA) where: Base-Base interactions energy: -255.788 where: short stacking energy: -105.987 Base-Backbone interact. energy: 1.917 local terms energy: -150.233966 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -654.342275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.342275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.263359 (E_RNA) where: Base-Base interactions energy: -454.069 where: short stacking energy: -187.682 Base-Backbone interact. energy: 0.153 local terms energy: -201.347561 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -631.798111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.798111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.550524 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -179.108 Base-Backbone interact. energy: -0.887 local terms energy: -199.583251 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -562.027193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.417411 (E_RNA) where: Base-Base interactions energy: -372.204 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.747 local terms energy: -189.466831 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -509.883722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.883722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.095776 (E_RNA) where: Base-Base interactions energy: -336.313 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.348 local terms energy: -173.434559 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -481.531966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.531966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.037748 (E_RNA) where: Base-Base interactions energy: -298.600 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.443 local terms energy: -182.995179 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -459.218576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.218576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.630296 (E_RNA) where: Base-Base interactions energy: -278.797 where: short stacking energy: -115.948 Base-Backbone interact. energy: -1.542 local terms energy: -179.291091 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -442.774124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.774124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.580907 (E_RNA) where: Base-Base interactions energy: -279.480 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.541 local terms energy: -163.560830 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -444.763839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.763839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.023836 (E_RNA) where: Base-Base interactions energy: -273.608 where: short stacking energy: -121.348 Base-Backbone interact. energy: -0.673 local terms energy: -170.742815 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -411.465576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.465576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.854723 (E_RNA) where: Base-Base interactions energy: -273.998 where: short stacking energy: -106.967 Base-Backbone interact. energy: -1.945 local terms energy: -135.911264 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -388.668398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.668398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.948451 (E_RNA) where: Base-Base interactions energy: -240.075 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.227 local terms energy: -148.646792 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -652.586675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.586675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.873976 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -173.670 Base-Backbone interact. energy: 0.951 local terms energy: -213.197127 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -633.115350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.115350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.947830 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -177.140 Base-Backbone interact. energy: 0.771 local terms energy: -200.408534 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -544.398455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.724891 (E_RNA) where: Base-Base interactions energy: -362.831 where: short stacking energy: -160.788 Base-Backbone interact. energy: -1.033 local terms energy: -180.861317 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -517.019650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.019650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.734216 (E_RNA) where: Base-Base interactions energy: -340.081 where: short stacking energy: -159.730 Base-Backbone interact. energy: -1.165 local terms energy: -176.488142 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -485.748135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886750 (E_RNA) where: Base-Base interactions energy: -315.693 where: short stacking energy: -144.431 Base-Backbone interact. energy: 0.681 local terms energy: -170.874400 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -457.987235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.987235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.605350 (E_RNA) where: Base-Base interactions energy: -287.402 where: short stacking energy: -123.321 Base-Backbone interact. energy: 0.221 local terms energy: -171.423510 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -444.567853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.567853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.816273 (E_RNA) where: Base-Base interactions energy: -300.293 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.342 local terms energy: -144.181779 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -441.121878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.121878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.229386 (E_RNA) where: Base-Base interactions energy: -291.455 where: short stacking energy: -129.874 Base-Backbone interact. energy: -1.195 local terms energy: -148.578725 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -430.454661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.454661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.688055 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.366 local terms energy: -156.722018 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -376.573731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.573731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.771044 (E_RNA) where: Base-Base interactions energy: -272.226 where: short stacking energy: -97.686 Base-Backbone interact. energy: 0.169 local terms energy: -104.714478 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 34844950 moves confirmed later: 39138758 all moves confirmed: 73983708 percent of confirmed moves: 9.247963 current total energy: -580.800514 recalc. total energy: -580.800514 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 30752864 moves confirmed later: 33628278 all moves confirmed: 64381142 percent of confirmed moves: 8.047643 current total energy: -583.222895 recalc. total energy: -583.222895 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 40032775 moves confirmed later: 45828228 all moves confirmed: 85861003 percent of confirmed moves: 10.732625 current total energy: -483.640860 recalc. total energy: -483.640860 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 41265037 moves confirmed later: 47678649 all moves confirmed: 88943686 percent of confirmed moves: 11.117961 current total energy: -443.195599 recalc. total energy: -443.195599 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 46501191 moves confirmed later: 54703845 all moves confirmed: 101205036 percent of confirmed moves: 12.650630 current total energy: -405.151286 recalc. total energy: -405.151286 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 35471669 moves confirmed later: 39787430 all moves confirmed: 75259099 percent of confirmed moves: 9.407387 current total energy: -374.422372 recalc. total energy: -374.422372 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 42602697 moves confirmed later: 49446593 all moves confirmed: 92049290 percent of confirmed moves: 11.506161 current total energy: -331.683956 recalc. total energy: -331.683956 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 42334400 moves confirmed later: 49080969 all moves confirmed: 91415369 percent of confirmed moves: 11.426921 current total energy: -326.033795 recalc. total energy: -326.033795 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 45727621 moves confirmed later: 53669447 all moves confirmed: 99397068 percent of confirmed moves: 12.424634 current total energy: -310.489554 recalc. total energy: -310.489554 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 41801534 moves confirmed later: 48393950 all moves confirmed: 90195484 percent of confirmed moves: 11.274435 current total energy: -355.030311 recalc. total energy: -355.030311 out arg RESULTS//1/ENST00000666628-4c7fb445_01 Time of doing 8000000 iterations: 9868.654 seconds